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- ChemComp-44X: 6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 44X
NameName: 6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline

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Chemical information

Composition
Formula: C24H22FN5O3 / Number of atoms: 55 / Formula weight: 447.462 / Formal charge: 0
Others

4xyf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 44X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XYF
History
Create componentFeb 5, 2015
Initial releaseMar 11, 2015
External linksUniChem / ChemSpider / 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(c3cc2cc(OCCOC)cnc2cc3)C)c5onc(c5)C
CACTVS 3.385COCCOc1cnc2ccc(cc2c1)[CH](C)c3nnc4n3cc(cc4F)c5onc(C)c5
OpenEye OEToolkits 1.9.2Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)c4ccc5c(c4)cc(cn5)OCCOC)F

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SMILES CANONICAL

CACTVS 3.385COCCOc1cnc2ccc(cc2c1)[C@H](C)c3nnc4n3cc(cc4F)c5onc(C)c5
OpenEye OEToolkits 1.9.2Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@H](C)c4ccc5c(c4)cc(cn5)OCCOC)F

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InChI

InChI 1.03InChI=1S/C24H22FN5O3/c1-14-8-22(33-29-14)18-11-20(25)24-28-27-23(30(24)13-18)15(2)16-4-5-21-17(9-16)10-19(12-26-21)32-7-6-31-3/h4-5,8-13,15H,6-7H2,1-3H3/t15-/m0/s1

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InChIKey

InChI 1.03SCRRRLBPWUHHER-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline
OpenEye OEToolkits 1.9.25-[8-fluoranyl-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-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-4xyf:
Crystal structure of c-Met in complex with (S)-5-(8-fluoro-3-(1-(3-(2-methoxyethoxy)quinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole

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