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- ChemComp-6YL: 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6YL
NameName: 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide

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Chemical information

Composition
Formula: C21H24FN5O2 / Number of atoms: 53 / Formula weight: 397.446 / Formal charge: 0
Others

5kz0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6YL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KZ0
History
Create componentJul 26, 2016
Initial releaseAug 17, 2016
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

CACTVS 3.385C[CH](Oc1cc(cnc1N)c2cn(C)nc2C)c3cc(F)ccc3C(=O)N(C)C
OpenEye OEToolkits 2.0.5Cc1c(cn(n1)C)c2cc(c(nc2)N)OC(C)c3cc(ccc3C(=O)N(C)C)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Oc1cc(cnc1N)c2cn(C)nc2C)c3cc(F)ccc3C(=O)N(C)C
OpenEye OEToolkits 2.0.5Cc1c(cn(n1)C)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3C(=O)N(C)C)F

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InChI

InChI 1.03InChI=1S/C21H24FN5O2/c1-12-18(11-27(5)25-12)14-8-19(20(23)24-10-14)29-13(2)17-9-15(22)6-7-16(17)21(28)26(3)4/h6-11,13H,1-5H3,(H2,23,24)/t13-/m1/s1

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InChIKey

InChI 1.03CZKOZZRYDBLSRF-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide

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PDB entries

Showing all 1 items

PDB-5kz0:
Structure of Human Anaplastic Lymphoma Kinase in Complex With 2-[(1R)-1-{[2-amino-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}ethyl]-4-fluoro-N,N-dimethylbenzamide

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