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- ChemComp-FKY: 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperi... -

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Basic information

EntryDatabase: PDB chemical components / ID: FKY
NameName: 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide

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Chemical information

Composition
Formula: C24H23F4N5O4 / Number of atoms: 60 / Formula weight: 521.464 / Formal charge: 0
Others

6cz4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FKY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CZ4
History
Create componentApr 9, 2018
Initial releaseJun 20, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c1n(C)cnc1c2cc(c(nc2)OC4C(CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC4)F)C(=O)N
CACTVS 3.385Cn1cnc(c1)c2cnc(O[CH]3CCN(C[CH]3F)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O
OpenEye OEToolkits 2.0.6Cn1cc(nc1)c2cc(c(nc2)OC3CCN(CC3F)C(=O)Cc4ccc(cc4)OC(F)(F)F)C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cn1cnc(c1)c2cnc(O[C@H]3CCN(C[C@H]3F)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O
OpenEye OEToolkits 2.0.6Cn1cc(nc1)c2cc(c(nc2)O[C@H]3CCN(C[C@H]3F)C(=O)Cc4ccc(cc4)OC(F)(F)F)C(=O)N

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InChI

InChI 1.03InChI=1S/C24H23F4N5O4/c1-32-12-19(31-13-32)15-9-17(22(29)35)23(30-10-15)36-20-6-7-33(11-18(20)25)21(34)8-14-2-4-16(5-3-14)37-24(26,27)28/h2-5,9-10,12-13,18,20H,6-8,11H2,1H3,(H2,29,35)/t18-,20+/m1/s1

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InChIKey

InChI 1.03XJIIVPVOGYFVME-QUCCMNQESA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide
OpenEye OEToolkits 2.0.62-[(3~{R},4~{S})-3-fluoranyl-1-[2-[4-(trifluoromethyloxy)phenyl]ethanoyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)pyridine-3-carboxamide

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PDB entries

Showing all 2 items

PDB-6cz4:
Structure of the PTK6 kinase domain bound to a type II inhibitor 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide

PDB-6dkb:
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10b.

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