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- ChemComp-W8H: (2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hex... -

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Basic information

EntryDatabase: PDB chemical components / ID: W8H
NameName: (2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid

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Chemical information

Composition
Formula: C19H21ClO2S2 / Number of atoms: 45 / Formula weight: 380.952 / Formal charge: 0
Others

7fyl

Type: non-polymer / PDB classification: HETAIN / Three letter code: W8H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FYL
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(S[C@@H](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S[C@H](CCCCSc2ccc(cc2)Cl)C(=O)O

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InChI

InChI 1.06InChI=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

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InChIKey

InChI 1.06HVFVCYLTDOVLAM-SFHVURJKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7fyl:
Crystal Structure of human FABP4 in complex with 6-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)sulfanylhexanoic acid, i.e. SMILES c1(S[C@@H](CCCCSc2ccc(cc2)Cl)C(=O)O)ccc(cc1)C with IC50=0.25724 microM

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