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- ChemComp-MDY: (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MDY
NameName: (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide

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Chemical information

Composition
Formula: C18H15ClN2O3 / Number of atoms: 39 / Formula weight: 342.776 / Formal charge: 0
Others

3g0u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MDY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G0U
History
Create componentJan 29, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04Clc1cc(ccc1NC(=O)C(/C#N)=C(\O)C)c2ccccc2OC
CACTVS 3.341COc1ccccc1c2ccc(NC(=O)C(C#N)=C(C)O)c(Cl)c2
OpenEye OEToolkits 1.5.0CC(=C(C#N)C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)O

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SMILES CANONICAL

CACTVS 3.341COc1ccccc1c2ccc(NC(=O)\C(C#N)=C(\C)O)c(Cl)c2
OpenEye OEToolkits 1.5.0C/C(=C(\C#N)/C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)/O

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InChI

InChI 1.03InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-

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InChIKey

InChI 1.03YUDQXOMZBLEWBH-KAMYIIQDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide
OpenEye OEToolkits 1.5.0(Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxy-but-2-enamide

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PDB entries

Showing all 1 items

PDB-3g0u:
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 4

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