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- ChemComp-199: N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 199
NameName: N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-B]pyridin-3-yl}nicotinamide

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Chemical information

Composition
Formula: C24H24N6O / Number of atoms: 55 / Formula weight: 412.487 / Formal charge: 0
Others

1zys

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 199 / Model coordinates PDB-ID: 1ZYS
History
Create componentJul 1, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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(c1cccnc1)Nc3c2cc(cnc2nc3)c4ccc(cc4)N5CCN(C)CC5
CACTVS 3.341CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccc(cc2)c3cc4c(c[nH]c4nc3)NC(=O)c5cccnc5

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccc(cc2)c3cc4c(c[nH]c4nc3)NC(=O)c5cccnc5

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InChI

InChI 1.03InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)

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InChIKey

InChI 1.03YJWJKKXGAPWLGT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide
OpenEye OEToolkits 1.5.0N-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[5,4-b]pyridin-3-yl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-1zys:
Co-crystal structure of Checkpoint Kinase Chk1 with a pyrrolo-pyridine inhibitor

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