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- ChemComp-6Z0: N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Z0
NameName: N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

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Chemical information

Composition
Formula: C18H14F3N5O2 / Number of atoms: 42 / Formula weight: 389.331 / Formal charge: 0
Others

3zmg

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6Z0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZMG
History
Create componentFeb 8, 2013
Initial releaseMay 1, 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 12.01FC1(F)C(NC(=[N@H])OC1)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
CACTVS 3.385C[C]1(NC(=N)OCC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 1.9.2CC1(C(COC(=N)N1)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(NC(=N)OCC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 1.9.2[H]/N=C\1/N[C@](C(CO1)(F)F)(C)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

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InChI

InChI 1.03InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1

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InChIKey

InChI 1.03DVMUZHLUMHPCGZ-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-cyano-N-{3-[(2Z,4R)-5,5-difluoro-2-imino-4-methyl-1,3-oxazinan-4-yl]-4-fluorophenyl}pyridine-2-carboxamide
OpenEye OEToolkits 1.9.2N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

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

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