Chemical Components in the PDB

pdbe.org/chem
spacer

ZZA : Summary

Code

ZZA

One-letter code

X

Molecule name

1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 1-phenyl-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits 1.5.0 1-phenylpyrazole-4-carboxylic acid

Formula

C10 H8 N2 O2

Formal charge

0

Molecular weight

188.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1cn(nc1)c2ccccc2
SMILES CACTVS 3.341 OC(=O)c1cnn(c1)c2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)n2cc(cn2)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1cnn(c1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)n2cc(cn2)C(=O)O

IUPAC InChI

InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)

IUPAC InChI key

ZROILLPDIUNLSE-UHFFFAOYSA-N
ZZA

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned