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- ChemComp-3VF: N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3VF
NameName: N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide

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Chemical information

Composition
Formula: C24H20Cl2N4O3 / Number of atoms: 53 / Formula weight: 483.347 / Formal charge: 0
Others

4wx4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WX4
History
Create componentNov 13, 2014
Initial releaseJan 14, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3
CACTVS 3.385COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N
OpenEye OEToolkits 1.9.2CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N
OpenEye OEToolkits 1.9.2CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N

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InChI

InChI 1.03InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)

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InChIKey

InChI 1.03WCQQOAFZCDVMEP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
OpenEye OEToolkits 1.9.23-[2-[3,5-bis(chloranyl)phenyl]-2-methyl-propanoyl]-N-[(2-cyanopyrimidin-4-yl)methyl]-4-methoxy-benzamide

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PDB entries

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PDB-4wx4:
Crystal structure of adenovirus 8 protease in complex with a nitrile inhibitor

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