3D structure for S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE (DB07590)

46937082
  -OEChem-10051721053D

32 32  0     1  0  0  0  0  0999 V2000
    2.6489    1.5221   -2.2492 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    1.9373    0.6130 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -1.2053    0.7394 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -3.4965    0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    1.5039    1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    2.5841   -0.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528    2.6203   -0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -2.2647   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -2.4171   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    0.2209   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    1.5509    0.4017 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0829   -2.4614   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -1.3658    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.9481    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -0.5200   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -1.1862    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    0.5056   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -0.1610    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.6850    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -3.0218   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.2998   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -2.3393   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -3.4109   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    0.1087   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    0.1948   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884    1.5147    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.6657   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -1.8323    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666    3.4855    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    2.3961   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.0344    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    1.7642    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07590

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WBRMJWLALJKZJY-JTQLQIEISA-N/SDF?record_type=3d

> <SMILES>
[H][C@](N)(CSCCC(=O)C1=CC=C(Cl)C(Cl)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1

> <INCHI_KEY>
WBRMJWLALJKZJY-JTQLQIEISA-N

> <FORMULA>
C12H13Cl2NO3S

> <MOLECULAR_WEIGHT>
322.208

> <EXACT_MASS>
320.999319391

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007727126692897324

> <JCHEM_AVERAGE_POLARIZABILITY>
31.272835843055105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[3-(3,4-dichlorophenyl)-3-oxopropyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.16785568592004402

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.19903406899626

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6206809166159042

> <JCHEM_PKA_STRONGEST_BASIC>
9.108377904245616

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
77.1345

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE (DB07590)

Structure for S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE (DB07590)