Chemical Components in the PDB

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QMR : Summary

Code

QMR

One-letter code

X

Molecule name

VARENICLINE

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline

Formula

C13 H13 N3

Formal charge

0

Molecular weight

211.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c2cc3c(cc2ncc1)C4CNCC3C4
SMILES CACTVS 3.370 C1NC[CH]2C[CH]1c3cc4nccnc4cc23
SMILES OpenEye OEToolkits 1.7.6 c1cnc2cc3c(cc2n1)C4CC3CNC4
Canonical SMILES CACTVS 3.370 C1NC[C@@H]2C[C@H]1c3cc4nccnc4cc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cnc2cc3c(cc2n1)[C@@H]4C[C@H]3CNC4

IUPAC InChI

InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+

IUPAC InChI key

JQSHBVHOMNKWFT-DTORHVGOSA-N
QMR

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-19

Last modified at

2014-04-28

Status

Released

Obsoleted

Not Assigned