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- ChemComp-46G: 6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 46G
NameName: 6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline

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Chemical information

Composition
Formula: C22H17F2N5O2 / Number of atoms: 48 / Formula weight: 421.399 / Formal charge: 0
Others

4xmo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 46G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XMO
History
Create componentFeb 10, 2015
Initial releaseMar 11, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01Fc4cc(cn1c4nnc1C(F)(c3cc2cc(OC)cnc2cc3)C)c5onc(c5)C
CACTVS 3.385COc1cnc2ccc(cc2c1)[C](C)(F)c3nnc4n3cc(cc4F)c5onc(C)c5
OpenEye OEToolkits 1.9.2Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)(c4ccc5c(c4)cc(cn5)OC)F)F

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SMILES CANONICAL

CACTVS 3.385COc1cnc2ccc(cc2c1)[C@@](C)(F)c3nnc4n3cc(cc4F)c5onc(C)c5
OpenEye OEToolkits 1.9.2Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@](C)(c4ccc5c(c4)cc(cn5)OC)F)F

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InChI

InChI 1.03InChI=1S/C22H17F2N5O2/c1-12-6-19(31-28-12)14-9-17(23)20-26-27-21(29(20)11-14)22(2,24)15-4-5-18-13(7-15)8-16(30-3)10-25-18/h4-11H,1-3H3/t22-/m1/s1

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InChIKey

InChI 1.03WIXYFSZDBHGKBE-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline
OpenEye OEToolkits 1.9.25-[8-fluoranyl-3-[(1R)-1-fluoranyl-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole

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PDB entries

Showing all 1 items

PDB-4xmo:
Crystal structure of c-Met in complex with (R)-5-(8-fluoro-3-(1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole

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