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- ChemComp-Q0O: (6S)-6-{[(4aM)-9H-fluoren-9-ylidene]methyl}-4-hydroxy-5,6-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q0O
NameName: (6S)-6-{[(4aM)-9H-fluoren-9-ylidene]methyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one

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Chemical information

Composition
Formula: C19H14O3 / Number of atoms: 36 / Formula weight: 290.313 / Formal charge: 0
Others

7fwu

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q0O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWU
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=C2\c3ccccc3c3ccccc23)O1
CACTVS 3.385OC1=CC(=O)O[CH](C1)C=C2c3ccccc3c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3ccccc3C2=CC4CC(=CC(=O)O4)O

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SMILES CANONICAL

CACTVS 3.385OC1=CC(=O)O[C@@H](C1)C=C2c3ccccc3c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3ccccc3C2=C[C@@H]4CC(=CC(=O)O4)O

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InChI

InChI 1.06InChI=1S/C19H14O3/c20-12-9-13(22-19(21)10-12)11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,10-11,13,20H,9H2/t13-/m0/s1

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InChIKey

InChI 1.06ZCHUYZRQWDZXJO-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6S)-6-{[(4aM)-9H-fluoren-9-ylidene]methyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one
OpenEye OEToolkits 2.0.7(2~{S})-2-(fluoren-9-ylidenemethyl)-4-oxidanyl-2,3-dihydropyran-6-one

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PDB entries

Showing all 1 items

PDB-7fwu:
Crystal Structure of human FABP4 in complex with 2-(fluoren-9-ylidenemethyl)-4-hydroxy-2,3-dihydropyran-6-one, i.e. SMILES C1(=C[C@H]2CC(=CC(=O)O2)O)c2c(-c3c1cccc3)cccc2 with IC50=0.103 microM

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