Chemical Components in the PDB

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1HH : Summary

Code

1HH

One-letter code

X

Molecule name

N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits 1.7.6 N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

Formula

C19 H14 F5 N5 O2

Formal charge

0

Molecular weight

439.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
SMILES CACTVS 3.370 C[C]1(N=C(N)O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES OpenEye OEToolkits 1.7.6 CC1(C(C(OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
Canonical SMILES CACTVS 3.370 C[C@@]1(N=C(N)O[C@H]([C@@H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]1([C@H]([C@@H](OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

IUPAC InChI

InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15+,18+/m0/s1

IUPAC InChI key

UMHIFKHNODSZCU-HDMKZQKVSA-N
1HH

wwPDB Information

Atom count

45 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-07

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned