Chemical Components in the PDB

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PQS : Summary

Code

PQS

One-letter code

X

Molecule name

4-(pyridin-2-yl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(pyridin-2-yl)benzoic acid
OpenEye OEToolkits 2.0.7 4-pyridin-2-ylbenzoic acid

Formula

C12 H9 N O2

Formal charge

0

Molecular weight

199.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(ccc(c1ccccn1)cc2)C(O)=O
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)c2ccccn2
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)c2ccc(cc2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)c2ccccn2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)c2ccc(cc2)C(=O)O

IUPAC InChI

InChI=1S/C12H9NO2/c14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,(H,14,15)

IUPAC InChI key

AQIPNZHMXANQRC-UHFFFAOYSA-N
PQS

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-22

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned