Chemical Components in the PDB

pdbe.org/chem
spacer

0LO : Summary

Code

0LO

One-letter code

X

Molecule name

5-phenylpyridine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-phenylpyridine-3-carboxylic acid
OpenEye OEToolkits 1.7.6 5-phenylpyridine-3-carboxylic acid

Formula

C12 H9 N O2

Formal charge

0

Molecular weight

199.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2cc(c1ccccc1)cnc2
SMILES CACTVS 3.370 OC(=O)c1cncc(c1)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cc(cnc2)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1cncc(c1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cc(cnc2)C(=O)O

IUPAC InChI

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

IUPAC InChI key

VKFXHYRIHRTEIV-UHFFFAOYSA-N
0LO

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

2012-02-20

Last modified at

2012-09-14

Status

Released

Obsoleted

Not Assigned