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- ChemComp-WED: {(1R,2S)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: WED
NameName: {(1R,2S)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic acid

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Chemical information

Composition
Formula: C15H19ClO3 / Number of atoms: 38 / Formula weight: 282.763 / Formal charge: 0
Others

7fz7

Type: non-polymer / PDB classification: HETAIN / Three letter code: WED / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZ7
History
Create componentMay 12, 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 12.01OC1(CC(=O)O)CCCCC1Cc1ccccc1Cl
CACTVS 3.385OC(=O)C[C]1(O)CCCC[CH]1Cc2ccccc2Cl
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC2CCCCC2(CC(=O)O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)C[C@]1(O)CCCC[C@H]1Cc2ccccc2Cl
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C[C@@H]2CCCC[C@]2(CC(=O)O)O)Cl

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InChI

InChI 1.06InChI=1S/C15H19ClO3/c16-13-7-2-1-5-11(13)9-12-6-3-4-8-15(12,19)10-14(17)18/h1-2,5,7,12,19H,3-4,6,8-10H2,(H,17,18)/t12-,15+/m0/s1

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InChIKey

InChI 1.06BQANNUXVOQWLSX-SWLSCSKDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1R,2S)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic acid
OpenEye OEToolkits 2.0.72-[(1~{R},2~{S})-2-[(2-chlorophenyl)methyl]-1-oxidanyl-cyclohexyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7fz7:
Crystal Structure of human FABP4 in complex with 2-[2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl]acetic acid, i.e. SMILES [C@]1([C@@H](Cc2c(cccc2)Cl)CCCC1)(CC(=O)O)O with IC50=1.7 microM

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