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- ChemComp-IKQ: (6R)-4-hydroxy-6-{(E)-2-[(1R,2S)-2-phenylcyclohexyl]ethenyl}-5,6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IKQ
NameName: (6R)-4-hydroxy-6-{(E)-2-[(1R,2S)-2-phenylcyclohexyl]ethenyl}-5,6-dihydro-2H-pyran-2-one

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Chemical information

Composition
Formula: C19H22O3 / Number of atoms: 44 / Formula weight: 298.376 / Formal charge: 0
Others

7g21

Type: non-polymer / PDB classification: HETAIN / Three letter code: IKQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G21
History
Create componentMay 5, 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=C1C=C(O)CC(/C=C/C2CCCCC2c2ccccc2)O1
CACTVS 3.385OC1=CC(=O)O[CH](C1)C=C[CH]2CCCC[CH]2c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCCCC2C=CC3CC(=CC(=O)O3)O

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SMILES CANONICAL

CACTVS 3.385OC1=CC(=O)O[C@H](C1)/C=C/[C@H]2CCCC[C@@H]2c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2CCCC[C@@H]2/C=C/[C@H]3CC(=CC(=O)O3)O

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InChI

InChI 1.06InChI=1S/C19H22O3/c20-16-12-17(22-19(21)13-16)11-10-15-8-4-5-9-18(15)14-6-2-1-3-7-14/h1-3,6-7,10-11,13,15,17-18,20H,4-5,8-9,12H2/b11-10+/t15-,17+,18-/m1/s1

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InChIKey

InChI 1.06ATBIRKHGICSWAG-FKPYVRRLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R)-4-hydroxy-6-{(E)-2-[(1R,2S)-2-phenylcyclohexyl]ethenyl}-5,6-dihydro-2H-pyran-2-one
OpenEye OEToolkits 2.0.7(2~{R})-4-oxidanyl-2-[(~{E})-2-[(1~{R},2~{S})-2-phenylcyclohexyl]ethenyl]-2,3-dihydropyran-6-one

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PDB entries

Showing all 1 items

PDB-7g21:
Crystal Structure of human FABP4 in complex with 4-hydroxy-2-[(E)-2-(2-phenylcyclohexyl)ethenyl]-2,3-dihydropyran-6-one, i.e. SMILES [C@H]1([C@@H](/C=C/[C@H]2CC(=CC(=O)O2)O)CCCC1)c1ccccc1 with IC50=0.065 microM

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