Chemical Components in the PDB

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60Q : Summary

Code

60Q

One-letter code

X

Molecule name

2-pyrrol-1-ylbenzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 2-pyrrol-1-ylbenzoic acid

Formula

C11 H9 N O2

Formal charge

0

Molecular weight

187.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccccc1n2cccc2
SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)C(=O)O)n2cccc2
Canonical SMILES CACTVS 3.385 OC(=O)c1ccccc1n2cccc2
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)C(=O)O)n2cccc2

IUPAC InChI

InChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)

IUPAC InChI key

GNWTWXOZRSBCOZ-UHFFFAOYSA-N
60Q

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-12

Last modified at

2016-04-22

Status

Released

Obsoleted

Not Assigned