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- ChemComp-NZF: (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: NZF
NameName: (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide

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Chemical information

Composition
Formula: C27H30F3N5O5 / Number of atoms: 70 / Formula weight: 561.553 / Formal charge: 0
Others

4fnz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NZF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FNZ
History
Create componentJun 22, 2012
Initial releaseAug 24, 2012
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 12.01FC(F)(F)Oc1cccc(c1)CNC(=O)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3)C4
CACTVS 3.370COc1cc(Nc2nccc(n2)N3CCC[CH](C3)C(=O)NCc4cccc(OC(F)(F)F)c4)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)Nc2nccc(n2)N3CCCC(C3)C(=O)NCc4cccc(c4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.370COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(OC(F)(F)F)c4)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(c4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C27H30F3N5O5/c1-37-21-13-19(14-22(38-2)24(21)39-3)33-26-31-10-9-23(34-26)35-11-5-7-18(16-35)25(36)32-15-17-6-4-8-20(12-17)40-27(28,29)30/h4,6,8-10,12-14,18H,5,7,11,15-16H2,1-3H3,(H,32,36)(H,31,33,34)/t18-/m0/s1

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InChIKey

InChI 1.03LDRVTAIULYJYRP-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
OpenEye OEToolkits 1.7.6(3S)-N-[[3-(trifluoromethyloxy)phenyl]methyl]-1-[2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]piperidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4fnz:
Crystal structure of human anaplastic lymphoma kinase in complex with piperidine-carboxamide inhibitor 2

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