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- ChemComp-B9C: N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)... -

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Basic information

EntryDatabase: PDB chemical components / ID: B9C
NameName: N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide

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Chemical information

Composition
Formula: C24H27N7O2S / Number of atoms: 61 / Formula weight: 477.582 / Formal charge: 0
Others

6j5l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B9C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J5L
History
Create componentJan 25, 2019
Initial releaseJul 17, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C1N(CCNC1)c2ncc(cc2)c3nnc4c3cc(cc4)NCc5ccccc5NS(C)(=O)=O
CACTVS 3.385C[S](=O)(=O)Nc1ccccc1CNc2ccc3[nH]nc(c4ccc(nc4)N5CCNCC5)c3c2
OpenEye OEToolkits 2.0.6CS(=O)(=O)Nc1ccccc1CNc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CCNCC5

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)Nc1ccccc1CNc2ccc3[nH]nc(c4ccc(nc4)N5CCNCC5)c3c2
OpenEye OEToolkits 2.0.6CS(=O)(=O)Nc1ccccc1CNc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CCNCC5

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InChI

InChI 1.03InChI=1S/C24H27N7O2S/c1-34(32,33)30-21-5-3-2-4-17(21)15-26-19-7-8-22-20(14-19)24(29-28-22)18-6-9-23(27-16-18)31-12-10-25-11-13-31/h2-9,14,16,25-26,30H,10-13,15H2,1H3,(H,28,29)

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InChIKey

InChI 1.03ZTJQDVXGJTWIGK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
OpenEye OEToolkits 2.0.6~{N}-[2-[[[3-(6-piperazin-1-ylpyridin-3-yl)-1~{H}-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-6j5l:
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10e

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