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- ChemComp-V4R: 3,9,9-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: V4R
NameName: 3,9,9-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic acid

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Chemical information

Composition
Formula: C15H20O2 / Number of atoms: 37 / Formula weight: 232.318 / Formal charge: 0
Others

7fy5

Type: non-polymer / PDB classification: HETAIN / Three letter code: V4R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FY5
History
Create componentMay 9, 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(O)c1cc2c(CCCCC2(C)C)cc1C
CACTVS 3.385Cc1cc2CCCCC(C)(C)c2cc1C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C(=O)O)C(CCCC2)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc2CCCCC(C)(C)c2cc1C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C(=O)O)C(CCCC2)(C)C

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InChI

InChI 1.06InChI=1S/C15H20O2/c1-10-8-11-6-4-5-7-15(2,3)13(11)9-12(10)14(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)

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InChIKey

InChI 1.06OKYQUEUSNCCTIQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,9,9-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic acid
OpenEye OEToolkits 2.0.72,5,5-trimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fy5:
Crystal Structure of human FABP4 in complex with 2,5,5-trimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid, i.e. SMILES c12c(cc(c(c1)C(=O)O)C)CCCCC2(C)C with IC50=2.9 microM

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