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- ChemComp-0K6: 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0K6
NameName: 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C23H30N8O2 / Number of atoms: 63 / Formula weight: 450.537 / Formal charge: 0
Others

4dhf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0K6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DHF
History
Create componentJan 30, 2012
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 12.01O=C(N1CCN(C)CC1)c5cc(Nc3nc2n(c(C(=O)N)cc2cn3)C4CCCC4)cn5C
CACTVS 3.370CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c4n3)C(N)=O)cn2C
OpenEye OEToolkits 1.7.6Cn1cc(cc1C(=O)N2CCN(CC2)C)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c4n3)C(N)=O)cn2C
OpenEye OEToolkits 1.7.6Cn1cc(cc1C(=O)N2CCN(CC2)C)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N

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InChI

InChI 1.03InChI=1S/C23H30N8O2/c1-28-7-9-30(10-8-28)22(33)19-12-16(14-29(19)2)26-23-25-13-15-11-18(20(24)32)31(21(15)27-23)17-5-3-4-6-17/h11-14,17H,3-10H2,1-2H3,(H2,24,32)(H,25,26,27)

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InChIKey

InChI 1.03CXCXNZWXDOVZBA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 1.7.67-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazin-1-yl)carbonyl-pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-4dhf:
Structure of Aurora A mutant bound to Biogenidec cpd 15

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