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- ChemComp-F47: 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: F47
NameName: 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol

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Chemical information

Composition
Formula: C17H12FN5O / Number of atoms: 36 / Formula weight: 321.308 / Formal charge: 0
Others

4ap7

Type: non-polymer / PDB classification: HETAIN / Three letter code: F47 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AP7
History
Create componentMar 30, 2012
Initial releaseSep 21, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Fc4ccc(c1nn2c(nnc2nc1)Cc3ccc(O)cc3)cc4
CACTVS 3.385Oc1ccc(Cc2nnc3ncc(nn23)c4ccc(F)cc4)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1Cc2nnc3n2nc(cn3)c4ccc(cc4)F)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(Cc2nnc3ncc(nn23)c4ccc(F)cc4)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1Cc2nnc3n2nc(cn3)c4ccc(cc4)F)O

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InChI

InChI 1.03InChI=1S/C17H12FN5O/c18-13-5-3-12(4-6-13)15-10-19-17-21-20-16(23(17)22-15)9-11-1-7-14(24)8-2-11/h1-8,10,24H,9H2

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InChIKey

InChI 1.03NBRHZLRAQNRJSZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}phenol
OpenEye OEToolkits 1.9.24-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol

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PDB entries

Showing all 1 items

PDB-4ap7:
Crystal structure of C-MET kinase domain in complex with 4-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl)phenol

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