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- ChemComp-MD7: (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide -

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Basic information

EntryDatabase: PDB chemical components / ID: MD7
NameName: (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
Synonyms: N-(Biphenyl-4-yl)-2-cyano-3-cyclopropyl-3-hydroxyacrylamide

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Chemical information

Composition
Formula: C19H16N2O2 / Number of atoms: 39 / Formula weight: 304.343 / Formal charge: 0
Others

3g0x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MD7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G0X
History
Create componentFeb 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(C(\C#N)=C(/O)C1CC1)Nc3ccc(c2ccccc2)cc3
CACTVS 3.341OC(C1CC1)=C(C#N)C(=O)Nc2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)NC(=O)C(=C(C3CC3)O)C#N

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SMILES CANONICAL

CACTVS 3.341OC(/C1CC1)=C(/C#N)C(=O)Nc2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)NC(=O)/C(=C(/C3CC3)\O)/C#N

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InChI

InChI 1.03InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17-

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InChIKey

InChI 1.03CAGGGMPTWTUYHZ-ZCXUNETKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
OpenEye OEToolkits 1.5.0(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-phenylphenyl)prop-2-enamide

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PDB entries

Showing all 1 items

PDB-3g0x:
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 5

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