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- ChemComp-WFK: (1R,3R,4S)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: WFK
NameName: (1R,3R,4S)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid

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Chemical information

Composition
Formula: C13H13ClO4 / Number of atoms: 31 / Formula weight: 268.693 / Formal charge: 0
Others

7fzd

Type: non-polymer / PDB classification: HETAIN / Three letter code: WFK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZD
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 12.01O=C(C1CC(CC1O)C(=O)O)c1ccc(Cl)cc1
CACTVS 3.385O[CH]1C[CH](C[CH]1C(=O)c2ccc(Cl)cc2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)C2CC(CC2O)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385O[C@H]1C[C@@H](C[C@H]1C(=O)c2ccc(Cl)cc2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)[C@@H]2C[C@H](C[C@@H]2O)C(=O)O)Cl

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InChI

InChI 1.06InChI=1S/C13H13ClO4/c14-9-3-1-7(2-4-9)12(16)10-5-8(13(17)18)6-11(10)15/h1-4,8,10-11,15H,5-6H2,(H,17,18)/t8-,10-,11+/m1/s1

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InChIKey

InChI 1.06IUNWWIQWYGHVGX-IEBDPFPHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3R,4S)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{R},3~{R},4~{S})-3-(4-chlorophenyl)carbonyl-4-oxidanyl-cyclopentane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fzd:
Crystal Structure of human FABP4 in complex with 3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid

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