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PQK : Summary

Code

PQK

One-letter code

X

Molecule name

1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid

Formula

C10 H13 N O2

Formal charge

0

Molecular weight

179.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C(O)=O)c(C)n1C2CC2
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(n1C2CC2)C)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cc(C(O)=O)c(C)n1C2CC2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(n1C2CC2)C)C(=O)O

IUPAC InChI

InChI=1S/C10H13NO2/c1-6-5-9(10(12)13)7(2)11(6)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,12,13)

IUPAC InChI key

VOOZJPFNBFNPEK-UHFFFAOYSA-N
PQK

wwPDB Information

Atom count

26 (13 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