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- ChemComp-WZV: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-a... -

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Basic information

EntryDatabase: PDB chemical components / ID: WZV
NameName: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide

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Chemical information

Composition
Formula: C20H20F3N5O3 / Number of atoms: 51 / Formula weight: 435.4 / Formal charge: 0
Others

3zki

Type: non-polymer / PDB classification: HETAIN / Three letter code: WZV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZKI
History
Create componentJan 23, 2013
Other modificationMar 6, 2013
Initial releaseMay 29, 2013
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 12.01O=C3N(C(=NC(c2cccc(NC(=O)c1ncc(OCC(F)(F)F)cc1)c2)(C)C3)N)C
CACTVS 3.385CN1C(=N[C](C)(CC1=O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
OpenEye OEToolkits 1.9.2CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CN1C(=N[C@@](C)(CC1=O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
OpenEye OEToolkits 1.9.2C[C@]1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H20F3N5O3/c1-19(9-16(29)28(2)18(24)27-19)12-4-3-5-13(8-12)26-17(30)15-7-6-14(10-25-15)31-11-20(21,22)23/h3-8,10H,9,11H2,1-2H3,(H2,24,27)(H,26,30)/t19-/m0/s1

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InChIKey

InChI 1.03ZJFIBYCNZHIVEL-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(4S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl}-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
OpenEye OEToolkits 1.9.2N-[3-[(4S)-2-azanyl-1,4-dimethyl-6-oxidanylidene-5H-pyrimidin-4-yl]phenyl]-5-[2,2,2-tris(fluoranyl)ethoxy]pyridine-2-carboxamide

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PDB entries

Showing all 4 items

PDB-3zki:
BACE2 MUTANT STRUCTURE WITH LIGAND

PDB-3zkn:
BACE2 FAB INHIBITOR COMPLEX

PDB-3zks:
BACE2 XAPERONE COMPLEX WITH INHIBITOR

PDB-3zov:
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND

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