Chemical Components in the PDB

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VI : Summary

Code

VI

One-letter code

X

Molecule name

1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 1,3-diphenyl-1H-pyrazole-4,5-dicarboxylic acid
OpenEye OEToolkits 1.5.0 2,5-diphenylpyrazole-3,4-dicarboxylic acid

Formula

C17 H12 N2 O4

Formal charge

0

Molecular weight

308.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c2c(nn(c1ccccc1)c2C(=O)O)c3ccccc3
SMILES CACTVS 3.341 OC(=O)c1n(nc(c2ccccc2)c1C(O)=O)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c(c(n(n2)c3ccccc3)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1n(nc(c2ccccc2)c1C(O)=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c(c(n(n2)c3ccccc3)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C17H12N2O4/c20-16(21)13-14(11-7-3-1-4-8-11)18-19(15(13)17(22)23)12-9-5-2-6-10-12/h1-10H,(H,20,21)(H,22,23)

IUPAC InChI key

WERNQSNSNVDBBJ-UHFFFAOYSA-N
VI

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned