Chemical Components in the PDB

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PZ8 : Summary

Code

PZ8

One-letter code

X

Molecule name

1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid

Formula

C13 H12 Cl N O2

Formal charge

0

Molecular weight

249.693 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C(O)=O)c(C)n1c2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(n1c2cccc(c2)Cl)C)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cc(C(O)=O)c(C)n1c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(n1c2cccc(c2)Cl)C)C(=O)O

IUPAC InChI

InChI=1S/C13H12ClNO2/c1-8-6-12(13(16)17)9(2)15(8)11-5-3-4-10(14)7-11/h3-7H,1-2H3,(H,16,17)

IUPAC InChI key

SNPBYQCWMKALIT-UHFFFAOYSA-N
PZ8

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-04

Last modified at

2020-08-14

Status

Released

Obsoleted

Not Assigned