Chemical Components in the PDB

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0OQ : Summary

Code

0OQ

One-letter code

X

Molecule name

(1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

Formula

C19 H17 F3 N2 O2

Formal charge

0

Molecular weight

362.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4
SMILES CACTVS 3.370 FC(F)(F)c1ccc(cc1)C(=O)N2C[CH]3C[CH](C2)C4=CC=CC(=O)N4C3
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3)C(F)(F)F
Canonical SMILES CACTVS 3.370 FC(F)(F)c1ccc(cc1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)C(F)(F)F

IUPAC InChI

InChI=1S/C19H17F3N2O2/c20-19(21,22)15-6-4-13(5-7-15)18(26)23-9-12-8-14(11-23)16-2-1-3-17(25)24(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1

IUPAC InChI key

FENJYCPCZAMGTO-GXTWGEPZSA-N
0OQ

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-03

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned