Chemical Components in the PDB

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P3J : Summary

Code

P3J

One-letter code

X

Molecule name

3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(pyridin-3-yl)-1H-pyrazol-5-amine
OpenEye OEToolkits 1.9.2 3-pyridin-3-yl-1H-pyrazol-5-amine

Formula

C8 H8 N4

Formal charge

0

Molecular weight

160.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cccc(c1)c2nnc(c2)N
SMILES CACTVS 3.385 Nc1[nH]nc(c1)c2cccnc2
SMILES OpenEye OEToolkits 1.9.2 c1cc(cnc1)c2cc([nH]n2)N
Canonical SMILES CACTVS 3.385 Nc1[nH]nc(c1)c2cccnc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cnc1)c2cc([nH]n2)N

IUPAC InChI

InChI=1S/C8H8N4/c9-8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,(H3,9,11,12)

IUPAC InChI key

USKHSGIEOVXVFW-UHFFFAOYSA-N
P3J

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned