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- ChemComp-IUT: (1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: IUT
NameName: (1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C22H23NO2 / Number of atoms: 48 / Formula weight: 333.424 / Formal charge: 0
Others

7fvx

Type: non-polymer / PDB classification: HETAIN / Three letter code: IUT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FVX
History
Create componentMay 5, 2023
Initial releaseJun 14, 2023
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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)C1CCC(CC1)c1c2ccccc2n(C)c1c1ccccc1
CACTVS 3.385Cn1c2ccccc2c([CH]3CC[CH](CC3)C(O)=O)c1c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c2ccccc2c(c1c3ccccc3)C4CCC(CC4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cn1c2ccccc2c([C@@H]3CC[C@@H](CC3)C(O)=O)c1c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c2ccccc2c(c1c3ccccc3)C4CCC(CC4)C(=O)O

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InChI

InChI 1.06InChI=1S/C22H23NO2/c1-23-19-10-6-5-9-18(19)20(21(23)16-7-3-2-4-8-16)15-11-13-17(14-12-15)22(24)25/h2-10,15,17H,11-14H2,1H3,(H,24,25)/t15-,17+

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InChIKey

InChI 1.06CNBKUBDEOZPPGJ-WOVMCDHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.74-(1-methyl-2-phenyl-indol-3-yl)cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fvx:
Crystal Structure of human FABP4 in complex with 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid, i.e. SMILES c1ccc2c(c1)C(=C(N2C)c1ccccc1)[C@@H]1CC[C@@H](CC1)C(=O)O with IC50=0.048 microM

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