Chemical Components in the PDB

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AN4 : Summary

Code

AN4

One-letter code

X

Molecule name

3,4,5,6-tetrahydro-2,3'-bipyridine

Synonyms

anabaseine

Systematic names

ProgramVersionName
ACDLabs 10.04 3,4,5,6-tetrahydro-2,3'-bipyridine
OpenEye OEToolkits 1.6.1 3-(3,4,5,6-tetrahydropyridin-2-yl)pyridine

Formula

C10 H12 N2

Formal charge

0

Molecular weight

160.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2cc(C1=NCCCC1)ccc2
SMILES CACTVS 3.352 C1CCC(=NC1)c2cccnc2
SMILES OpenEye OEToolkits 1.6.1 c1cc(cnc1)C2=NCCCC2
Canonical SMILES CACTVS 3.352 C1CCC(=NC1)c2cccnc2
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(cnc1)C2=NCCCC2

IUPAC InChI

InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2

IUPAC InChI key

AUBPMADJYNSPOA-UHFFFAOYSA-N
AN4

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned