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- ChemComp-KRW: 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: KRW
NameName: 2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-B]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol

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Chemical information

Composition
Formula: C19H16N8O / Number of atoms: 44 / Formula weight: 372.383 / Formal charge: 0
Others

3zxz

Type: non-polymer / PDB classification: HETAIN / Three letter code: KRW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZXZ
History
Create componentAug 16, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / DrugBank / Nikkaji / 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 12.01OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5
CACTVS 3.385OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2
OpenEye OEToolkits 1.9.2c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3

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SMILES CANONICAL

CACTVS 3.385OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2
OpenEye OEToolkits 1.9.2c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3

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InChI

InChI 1.03InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2

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InChIKey

InChI 1.03PDMUGYOXRHVNMO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol
OpenEye OEToolkits 1.9.22-[4-[3-(quinolin-6-ylmethyl)-[1,2,3]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol

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PDB entries

Showing all 1 items

PDB-3zxz:
X-ray Structure of PF-04217903 bound to the kinase domain of c-Met

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