Chemical Components in the PDB

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49O : Summary

Code

49O

One-letter code

X

Molecule name

2-(piperazin-1-yl)pyridine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(piperazin-1-yl)pyridine-3-carbonitrile
OpenEye OEToolkits 1.9.2 2-piperazin-1-ylpyridine-3-carbonitrile

Formula

C10 H12 N4

Formal charge

0

Molecular weight

188.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1c(nccc1)N2CCNCC2
SMILES CACTVS 3.385 N#Cc1cccnc1N2CCNCC2
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(nc1)N2CCNCC2)C#N
Canonical SMILES CACTVS 3.385 N#Cc1cccnc1N2CCNCC2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(nc1)N2CCNCC2)C#N

IUPAC InChI

InChI=1S/C10H12N4/c11-8-9-2-1-3-13-10(9)14-6-4-12-5-7-14/h1-3,12H,4-7H2

IUPAC InChI key

QSMNQUURWIAXAA-UHFFFAOYSA-N
49O

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-18

Last modified at

2015-05-01

Status

Released

Obsoleted

Not Assigned