Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

EPJ : Summary

Code

EPJ

One-letter code

X

Molecule name

EPIBATIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane
OpenEye OEToolkits 1.5.0 (1S,4R,5R)-5-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane

Formula

C11 H13 Cl N2

Formal charge

0

Molecular weight

208.687 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ncc(cc1)C3CC2NC3CC2
SMILES CACTVS 3.341 Clc1ccc(cn1)[CH]2C[CH]3CC[CH]2N3
SMILES OpenEye OEToolkits 1.5.0 c1cc(ncc1C2CC3CCC2N3)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc(cn1)[C@H]2C[C@@H]3CC[C@H]2N3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ncc1[C@H]2C[C@@H]3CC[C@H]2N3)Cl

IUPAC InChI

InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1

IUPAC InChI key

NLPRAJRHRHZCQQ-IVZWLZJFSA-N
EPJ

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-06

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned