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- ChemComp-OFG: 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OFG
NameName: 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine

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Chemical information

Composition
Formula: C19H18FN7O / Number of atoms: 46 / Formula weight: 379.391 / Formal charge: 0
Others

4ccb

Type: non-polymer / PDB classification: HETAIN / Three letter code: OFG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CCB
History
Create componentOct 21, 2013
Initial releaseJan 29, 2014
Modify descriptorSep 5, 2014
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 12.01Fc1cc(c(cc1)n2nccn2)C(Oc4cc(c3cnnc3C)cnc4N)C
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4nccn4
OpenEye OEToolkits 1.9.2Cc1c(c[nH]n1)c2cc(c(nc2)N)OC(C)c3cc(ccc3n4nccn4)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4nccn4
OpenEye OEToolkits 1.9.2Cc1c(c[nH]n1)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3n4nccn4)F

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InChI

InChI 1.03InChI=1S/C19H18FN7O/c1-11-16(10-23-26-11)13-7-18(19(21)22-9-13)28-12(2)15-8-14(20)3-4-17(15)27-24-5-6-25-27/h3-10,12H,1-2H3,(H2,21,22)(H,23,26)/t12-/m1/s1

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InChIKey

InChI 1.03PYGCMVOPOMFFCX-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine
OpenEye OEToolkits 1.9.23-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-4ccb:
Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine

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