Chemical Components in the PDB

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PQZ : Summary

Code

PQZ

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C11 H15 N O2

Formal charge

0

Molecular weight

193.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C(O)=O)c(C)n1CC2CC2
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(n1CC2CC2)C)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cc(C(O)=O)c(C)n1CC2CC2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(n1CC2CC2)C)C(=O)O

IUPAC InChI

InChI=1S/C11H15NO2/c1-7-5-10(11(13)14)8(2)12(7)6-9-3-4-9/h5,9H,3-4,6H2,1-2H3,(H,13,14)

IUPAC InChI key

IRPSDSAYDMWHCN-UHFFFAOYSA-N
PQZ

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-27

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned