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- ChemComp-FEX: METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BIPHENYL-4-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: FEX
NameName: methyl 3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)biphenyl-4-yl]methyl}amino]phenyl}acrylate
Synonyms: FEXARAMINE
Commentagonist*YM

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Chemical information

Composition
Formula: C32H38N2O3 / Number of atoms: 75 / Formula weight: 498.656 / Formal charge: 0
Others

1osh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FEX / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1OSH
History
Create componentMar 20, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / 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 10.04O=C(N(c1cccc(c1)CCC(=O)OC)Cc3ccc(c2ccc(N(C)C)cc2)cc3)C4CCCCC4
CACTVS 3.341COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)c2ccc(cc2)CN(c3cccc(c3)CCC(=O)OC)C(=O)C4CCCCC4

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SMILES CANONICAL

CACTVS 3.341COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)c2ccc(cc2)CN(c3cccc(c3)CCC(=O)OC)C(=O)C4CCCCC4

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InChI

InChI 1.03InChI=1S/C32H38N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-13,15-20,22,28H,4-6,9-10,14,21,23H2,1-3H3

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InChIKey

InChI 1.03GXGGBYHHVMOCJL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl 3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)biphenyl-4-yl]methyl}amino]phenyl}propanoate
OpenEye OEToolkits 1.5.0methyl 3-[3-[cyclohexylcarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]propanoate

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PDB entries

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PDB-1osh:
A Chemical, Genetic, and Structural Analysis of the nuclear bile acid receptor FXR

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