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- ChemComp-GWH: 3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]e... -

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Basic information

EntryDatabase: PDB chemical components / ID: GWH
NameName: 3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine

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Chemical information

Composition
Formula: C22H22FN5O3S / Number of atoms: 54 / Formula weight: 455.505 / Formal charge: 0
Others

4cmt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GWH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CMT
History
Create componentJan 17, 2014
Initial releaseMay 28, 2014
External linksUniChem / ChemSpider / 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 12.01O=S(=O)(c1cccc(c1)c4cc(OC(c2cc(F)ccc2N3NC=CN3)C)c(nc4)N)C
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c3cc(F)ccc3N4NC=CN4
OpenEye OEToolkits 1.7.6CC(c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c3cc(F)ccc3N4NC=CN4
OpenEye OEToolkits 1.7.6C[C@H](c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C22H22FN5O3S/c1-14(19-12-17(23)6-7-20(19)28-26-8-9-27-28)31-21-11-16(13-25-22(21)24)15-4-3-5-18(10-15)32(2,29)30/h3-14,26-27H,1-2H3,(H2,24,25)/t14-/m1/s1

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InChIKey

InChI 1.03CNOPXBIRDNNWIV-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine
OpenEye OEToolkits 1.7.63-[(1R)-1-[2-(1,3-dihydro-1,2,3-triazol-2-yl)-5-fluoranyl-phenyl]ethoxy]-5-(3-methylsulfonylphenyl)pyridin-2-amine

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PDB entries

Showing all 1 items

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

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