Chemical Components in the PDB

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0WS : Summary

Code

0WS

One-letter code

X

Molecule name

2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid
OpenEye OEToolkits 1.7.6 2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid

Formula

C9 H7 N3 O2

Formal charge

0

Molecular weight

189.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2ccnc(c1nncc1)c2
SMILES CACTVS 3.370 OC(=O)c1ccnc(c1)c2cc[nH]n2
SMILES OpenEye OEToolkits 1.7.6 c1c[nH]nc1c2cc(ccn2)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccnc(c1)c2cc[nH]n2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c[nH]nc1c2cc(ccn2)C(=O)O

IUPAC InChI

InChI=1S/C9H7N3O2/c13-9(14)6-1-3-10-8(5-6)7-2-4-11-12-7/h1-5H,(H,11,12)(H,13,14)

IUPAC InChI key

NTNYOLXCVCDWFY-UHFFFAOYSA-N
0WS

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-01

Last modified at

2012-08-10

Status

Released

Obsoleted

Not Assigned