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- ChemComp-3VJ: 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3VJ
NameName: 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide

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Chemical information

Composition
Formula: C22H23Cl2N3O4 / Number of atoms: 54 / Formula weight: 464.342 / Formal charge: 0
Others

4wx7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WX7
History
Create componentNov 14, 2014
Initial releaseJan 14, 2015
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 12.01Clc1cc(cc(Cl)c1)C(C(=O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C
CACTVS 3.385COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCC(=O)NCC=N
OpenEye OEToolkits 1.9.2CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCC(=O)NCC=N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCC(=O)NCC=N
OpenEye OEToolkits 1.9.2[H]/N=C\CNC(=O)CNC(=O)c1ccc(c(c1)C(=O)C(C)(C)c2cc(cc(c2)Cl)Cl)OC

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InChI

InChI 1.03InChI=1S/C22H23Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-6,8-11,25H,7,12H2,1-3H3,(H,26,28)(H,27,30)/b25-6-

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InChIKey

InChI 1.03BXGGHAHXZXWBGP-HGBQSQDTSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
OpenEye OEToolkits 1.9.2N-[2-(2-azanylideneethylamino)-2-oxidanylidene-ethyl]-3-[2-[3,5-bis(chloranyl)phenyl]-2-methyl-propanoyl]-4-methoxy-benzamide

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PDB entries

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PDB-4wx7:
Crystal structure of adenovirus 8 protease with a nitrile inhibitor

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