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- ChemComp-MPY: (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: MPY
NameName: (3E)-N-(2,6-diethylphenyl)-3-{[4-(4-methylpiperazin-1-yl)benzoyl]imino}pyrrolo[3,4-C]pyrazole-5(3H)-carboxamide

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Chemical information

Composition
Formula: C28H31N7O2 / Number of atoms: 68 / Formula weight: 497.591 / Formal charge: 0
Others

2bmc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MPY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2BMC
History
Create componentMar 11, 2005
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / 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(Nc1c(cccc1CC)CC)n5cc4c(N=N/C4=N/C(=O)c2ccc(cc2)N3CCN(C)CC3)c5
CACTVS 3.385CCc1cccc(CC)c1NC(=O)n2cc3N=NC(=NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3c2
OpenEye OEToolkits 1.7.5CCc1cccc(c1NC(=O)n2cc3c(c2)N=NC3=NC(=O)c4ccc(cc4)N5CCN(CC5)C)CC

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SMILES CANONICAL

CACTVS 3.385CCc1cccc(CC)c1NC(=O)n2cc3N=NC(=NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3c2
OpenEye OEToolkits 1.7.5CCc1cccc(c1NC(=O)n2cc\3c(c2)N=N/C3=N/C(=O)c4ccc(cc4)N5CCN(CC5)C)CC

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InChI

InChI 1.03InChI=1S/C28H31N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,29,37)/b30-26+

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InChIKey

InChI 1.03WUWKQGPEIAHGLN-URGPHPNLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3E)-N-(2,6-diethylphenyl)-3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}imino)pyrrolo[3,4-c]pyrazole-5(3H)-carboxamide
OpenEye OEToolkits 1.5.0(3E)-N-(2,6-diethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]carbonylimino-pyrrolo[3,4-d]pyrazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-2bmc:
Aurora-2 T287D T288D complexed with PHA-680632

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