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- ChemComp-7A4: [(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7A4
NameName: [(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid

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Chemical information

Composition
Formula: C22H21FO2 / Number of atoms: 46 / Formula weight: 336.399 / Formal charge: 0
Others

5tbp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7A4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TBP
History
Create componentSep 20, 2016
Initial releaseAug 9, 2017
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 12.01c3(ccc(/C=C2/C(C)=C(CC(O)=O)c1cc(ccc12)F)cc3)C(C)C
CACTVS 3.385CC(C)c1ccc(cc1)C=C2C(=C(CC(O)=O)c3cc(F)ccc23)C
OpenEye OEToolkits 2.0.6CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)C(C)C)F)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ccc(cc1)\C=C2\C(=C(CC(O)=O)c3cc(F)ccc23)C
OpenEye OEToolkits 2.0.6CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C(C)C)F)CC(=O)O

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InChI

InChI 1.03InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-

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InChIKey

InChI 1.03QCXBVGNDRYQVJO-GRSHGNNSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid
OpenEye OEToolkits 2.0.62-[(3~{Z})-6-fluoranyl-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5tbp:
Crystal Structure of RXR-alpha ligand binding domain complexed with synthetic modulator K8003

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