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5F3 : Summary

Code

5F3

One-letter code

X

Molecule name

3,5-di(pyridin-4-yl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3,5-di(pyridin-4-yl)benzoic acid
OpenEye OEToolkits 1.9.2 3,5-dipyridin-4-ylbenzoic acid

Formula

C17 H12 N2 O2

Formal charge

0

Molecular weight

276.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)c2cc(c1ccncc1)cc(c2)c3ccncc3
SMILES CACTVS 3.385 OC(=O)c1cc(cc(c1)c2ccncc2)c3ccncc3
SMILES OpenEye OEToolkits 1.9.2 c1cnccc1c2cc(cc(c2)C(=O)O)c3ccncc3
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(cc(c1)c2ccncc2)c3ccncc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cnccc1c2cc(cc(c2)C(=O)O)c3ccncc3

IUPAC InChI

InChI=1S/C17H12N2O2/c20-17(21)16-10-14(12-1-5-18-6-2-12)9-15(11-16)13-3-7-19-8-4-13/h1-11H,(H,20,21)

IUPAC InChI key

NNTKTJCJOPINGZ-UHFFFAOYSA-N
5F3

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-18

Last modified at

2016-05-20

Status

Released

Obsoleted

Not Assigned