Chemical Components in the PDB

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1DZ : Summary

Code

1DZ

One-letter code

X

Molecule name

1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits 1.7.6 1-(3-methylphenyl)-5-phenyl-pyrazole-3-carboxylic acid

Formula

C17 H14 N2 O2

Formal charge

0

Molecular weight

278.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2nn(c1cccc(c1)C)c(c2)c3ccccc3
SMILES CACTVS 3.370 Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccccc3
Canonical SMILES CACTVS 3.370 Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccccc3

IUPAC InChI

InChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)

IUPAC InChI key

XDKDJRWOHMIRGN-UHFFFAOYSA-N
1DZ

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-30

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned