Showing metabocard for 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene (MMDBc0029985)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:49:27 UTC
Update Date2024-04-30 19:43:53 UTC
Metabolite IDMMDBc0029985
Metabolite Identification
Common Name2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene
Description2,3-dihydro-2-s-glutathionyl-3-hydroxy bromobenzene belongs to the class of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (inferred from compound structure)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91f84837d0>


  Mrv0541 08131209232D          

 32 32  0  0  0  0            999 V2000
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  4  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17  8  1  0  0  0  0
  9 18  1  1  0  0  0
 19  6  1  4  0  0  0
 19 15  2  0  0  0  0
 10 20  1  1  0  0  0
 20 12  2  0  0  0  0
 21 11  1  0  0  0  0
 12 22  1  4  0  0  0
 23 13  2  0  0  0  0
 24 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28  7  1  0  0  0  0
 28 14  1  0  0  0  0
  9 29  1  1  0  0  0
 10 30  1  1  0  0  0
 31 11  1  0  0  0  0
 32 14  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f91f84837d0>

HMDB0060358
     RDKit          3D
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene
 50 50  0  0  0  0  0  0  0  0999 V2000
   -6.1814   -0.0175   -0.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578   -1.2588   -0.8561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1715   -1.1673   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    0.0116   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    0.1565    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.3860    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    0.0706   -0.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.2070    0.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3588   -0.5903   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -0.3403    0.4154 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -1.1868   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -2.6173   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -3.6020   -0.7117 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2146   -3.3720    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656   -2.7733    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   -1.4731    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.5510    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    0.3340    1.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    1.6557    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    1.9282    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    2.5860   -0.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    3.9526   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    4.8951   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    4.4271   -0.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    6.2616   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   -2.3957   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -3.5602   -0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857   -2.1723    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1409    0.3374    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782    0.7180   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -1.3895   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -0.9891    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -2.0690   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    0.9611   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -0.1359   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -0.3605    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -0.1437    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.0989   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -1.6086   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.9523   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -4.4691    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705   -3.4351    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479   -1.0687    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712    0.1041   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -0.0571    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    2.3950    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    4.1586   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435    4.1766    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    6.6198   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7488   -2.4873    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 25 49  1  0
 28 50  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f91f84837d0>


  Mrv0541 08131209232D          

 32 32  0  0  0  0            999 V2000
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  4  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17  8  1  0  0  0  0
  9 18  1  1  0  0  0
 19  6  1  4  0  0  0
 19 15  2  0  0  0  0
 10 20  1  1  0  0  0
 20 12  2  0  0  0  0
 21 11  1  0  0  0  0
 12 22  1  4  0  0  0
 23 13  2  0  0  0  0
 24 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28  7  1  0  0  0  0
 28 14  1  0  0  0  0
  9 29  1  1  0  0  0
 10 30  1  1  0  0  0
 31 11  1  0  0  0  0
 32 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029985

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C(Br)=CC=CC1([H])O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,14?/m0/s1

> <INCHI_KEY>
BYHFLDCNLZPMDY-PXAOEZFJSA-N

> <FORMULA>
C16H22BrN3O7S

> <MOLECULAR_WEIGHT>
480.331

> <EXACT_MASS>
479.03618341

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.6633360354366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[(2-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-2.6888367210202864

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.181807203569584

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8502903952096137

> <JCHEM_PKA_STRONGEST_BASIC>
9.537685350111774

> <JCHEM_POLAR_SURFACE_AREA>
186.02999999999997

> <JCHEM_REFRACTIVITY>
106.875

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C16H22brN3O7S

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f91f84837d0>

HMDB0060358
     RDKit          3D
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene
 50 50  0  0  0  0  0  0  0  0999 V2000
   -6.1814   -0.0175   -0.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578   -1.2588   -0.8561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1715   -1.1673   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    0.0116   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    0.1565    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.3860    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    0.0706   -0.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.2070    0.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3588   -0.5903   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -0.3403    0.4154 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -1.1868   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -2.6173   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -3.6020   -0.7117 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2146   -3.3720    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656   -2.7733    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   -1.4731    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.5510    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    0.3340    1.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    1.6557    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    1.9282    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    2.5860   -0.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    3.9526   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    4.8951   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    4.4271   -0.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    6.2616   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   -2.3957   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -3.5602   -0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857   -2.1723    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1409    0.3374    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782    0.7180   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -1.3895   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -0.9891    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -2.0690   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    0.9611   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -0.1359   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -0.3605    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -0.1437    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.0989   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -1.6086   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.9523   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -4.4691    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705   -3.4351    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479   -1.0687    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712    0.1041   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -0.0571    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    2.3950    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    4.1586   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435    4.1766    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    6.6198   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7488   -2.4873    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 25 49  1  0
 28 50  1  0
M  END
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PDB for #<Metabolite:0x00007f91f84837d0>

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17 Br   UNK     0       0.000   0.000   0.000  0.00  0.00          Br+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   29  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1   11                                                       
CONECT    4    5    9                                                       
CONECT    5    4   12                                                       
CONECT    6   13   19                                                       
CONECT    7   10   28                                                       
CONECT    8    2   14   17                                                  
CONECT    9    4   16   18   29                                             
CONECT   10    7   15   20   30                                             
CONECT   11    3   14   21   31                                             
CONECT   12    5   20   22                                                  
CONECT   13    6   23   24                                                  
CONECT   14    8   11   28   32                                             
CONECT   15   10   19   25                                                  
CONECT   16    9   26   27                                                  
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19    6   15                                                       
CONECT   20   10   12                                                       
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   13                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   16                                                            
CONECT   28    7   14                                                       
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   14                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END
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3D PDB for #<Metabolite:0x00007f91f84837d0>

COMPND    HMDB0060358
HETATM    1  N1  UNL     1      -6.181  -0.017  -0.684  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.458  -1.259  -0.856  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.172  -1.167  -0.065  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.393   0.012  -0.628  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.116   0.156   0.109  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.103   0.386   1.486  1.00  0.00           O  
HETATM    7  N2  UNL     1      -1.002   0.071  -0.525  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.243   0.207   0.164  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.359  -0.590  -0.529  1.00  0.00           C  
HETATM   10  S1  UNL     1       2.841  -0.340   0.415  1.00  0.00           S  
HETATM   11  C7  UNL     1       4.311  -1.187  -0.235  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.237  -2.617  -0.165  1.00  0.00           C  
HETATM   13 BR1  UNL     1       2.668  -3.602  -0.712  1.00  0.00          BR  
HETATM   14  C9  UNL     1       5.215  -3.372   0.266  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.466  -2.773   0.710  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.587  -1.473   0.668  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.562  -0.551   0.207  1.00  0.00           C  
HETATM   18  O2  UNL     1       5.336   0.334   1.303  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.633   1.656   0.264  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.830   1.928   0.913  1.00  0.00           O  
HETATM   21  N3  UNL     1      -0.108   2.586  -0.227  1.00  0.00           N  
HETATM   22  C14 UNL     1       0.335   3.953  -0.090  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.746   4.895  -0.484  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.847   4.427  -0.864  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.523   6.262  -0.425  1.00  0.00           O  
HETATM   26  C16 UNL     1      -6.243  -2.396  -0.328  1.00  0.00           C  
HETATM   27  O6  UNL     1      -5.795  -3.560  -0.380  1.00  0.00           O  
HETATM   28  O7  UNL     1      -7.486  -2.172   0.229  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.141   0.337   0.293  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.878   0.718  -1.365  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.231  -1.389  -1.928  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.402  -0.989   0.993  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.565  -2.069  -0.224  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.947   0.961  -0.501  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.169  -0.136  -1.697  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.859  -0.361   2.145  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.107  -0.144   1.208  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.481  -0.099  -1.526  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.982  -1.609  -0.595  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.238  -0.952  -1.367  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.123  -4.469   0.306  1.00  0.00           H  
HETATM   42  H14 UNL     1       7.271  -3.435   1.068  1.00  0.00           H  
HETATM   43  H15 UNL     1       7.548  -1.069   1.013  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.971   0.104  -0.646  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.728  -0.057   1.949  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.837   2.395   1.820  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.200   4.159  -0.754  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.643   4.177   0.952  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.361   6.620  -0.107  1.00  0.00           H  
HETATM   50  H22 UNL     1      -7.749  -2.487   1.165  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3   26   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7    7
CONECT    6   36
CONECT    7    8
CONECT    8    9   19   37
CONECT    9   10   38   39
CONECT   10   11
CONECT   11   12   17   40
CONECT   12   13   14   14
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17   43
CONECT   17   18   44
CONECT   18   45
CONECT   19   20   21   21
CONECT   20   46
CONECT   21   22
CONECT   22   23   47   48
CONECT   23   24   24   25
CONECT   25   49
CONECT   26   27   27   28
CONECT   28   50
END
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SMILES for #<Metabolite:0x00007f91f84837d0>

[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C(Br)=CC=CC1([H])O)C(O)=NCC(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f91f84837d0>

InChI=1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,14?/m0/s1
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SynonymsNot Available
Molecular FormulaC16H22BrN3O7S
Average Mass480.331
Monoisotopic Mass479.03618341
IUPAC Name(2S)-2-amino-4-{[(1R)-2-[(2-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional NameC16H22brN3O7S
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C(Br)=CC=CC1([H])O)C(O)=NCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,14?/m0/s1
InChI KeyBYHFLDCNLZPMDY-PXAOEZFJSA-N