Chemical Components in the PDB

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W8H : Summary

Code

W8H

One-letter code

X

Molecule name

(2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid
OpenEye OEToolkits 2.0.7 (2~{R})-6-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)sulfanyl-hexanoic acid

Formula

C19 H21 Cl O2 S2

Formal charge

0

Molecular weight

380.952 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O)O)cc1
SMILES CACTVS 3.385 Cc1ccc(S[CH](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)SC(CCCCSc2ccc(cc2)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(S[C@@H](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)S[C@H](CCCCSc2ccc(cc2)Cl)C(=O)O

IUPAC InChI

InChI=1S/C19H21ClO2S2/c1-14-5-9-17(10-6-14)24-18(19(21)22)4-2-3-13-23-16-11-7-15(20)8-12-16/h5-12,18H,2-4,13H2,1H3,(H,21,22)/t18-/m0/s1

IUPAC InChI key

HVFVCYLTDOVLAM-SFHVURJKSA-N
W8H

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned