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- ChemComp-4K0: 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4K0
NameName: 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile

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Chemical information

Composition
Formula: C19H12N8 / Number of atoms: 39 / Formula weight: 352.352 / Formal charge: 0
Others

4aoi

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4K0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AOI
History
Create componentMar 27, 2012
Initial releaseSep 21, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5
CACTVS 3.385N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2
OpenEye OEToolkits 1.9.2c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N

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SMILES CANONICAL

CACTVS 3.385N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2
OpenEye OEToolkits 1.9.2c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N

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InChI

InChI 1.03InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22)

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InChIKey

InChI 1.03JJWKCZCBEYPJAJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzonitrile
OpenEye OEToolkits 1.9.24-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4aoi:
Crystal structure of C-MET kinase domain in complex with 4-(3-((1H- pyrrolo(2,3-b)pyridin-3-yl)methyl)-(1,2,4)triazolo(4,3-b)(1,2,4) triazin-6-yl)benzonitrile

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