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- ChemComp-JVT: N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: JVT
NameName: N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide

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Chemical information

Composition
Formula: C19H21N5O / Number of atoms: 46 / Formula weight: 335.403 / Formal charge: 0
Others

4c1v
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: JVT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C1V
History
Create componentAug 14, 2013
Modify descriptorSep 5, 2014
Initial releaseSep 2, 2015
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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(c2nnc1ccccc12)Nc4ccc(N3CCN(C)CC3)cc4
CACTVS 3.385CN1CCN(CC1)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc(cc2)NC(=O)c3c4ccccc4[nH]n3

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc(cc2)NC(=O)c3c4ccccc4[nH]n3

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InChI

InChI 1.03InChI=1S/C19H21N5O/c1-23-10-12-24(13-11-23)15-8-6-14(7-9-15)20-19(25)18-16-4-2-3-5-17(16)21-22-18/h2-9H,10-13H2,1H3,(H,20,25)(H,21,22)

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InChIKey

InChI 1.03NZDNAXLFPOOOJE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
OpenEye OEToolkits 1.9.2N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide

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PDB entries

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PDB-4uwb:
Fibroblast growth factor receptor 1 kinase in complex with JK-P5

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