Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

53O : Summary

Code

53O

One-letter code

X

Molecule name

1-(biphenyl-3-yl)-1H-imidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(biphenyl-3-yl)-1H-imidazole
OpenEye OEToolkits 1.9.2 1-(3-phenylphenyl)imidazole

Formula

C15 H12 N2

Formal charge

0

Molecular weight

220.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1n(cnc1)c2cccc(c2)c3ccccc3
SMILES CACTVS 3.385 c1ccc(cc1)c2cccc(c2)n3ccnc3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2cccc(c2)n3ccnc3
Canonical SMILES CACTVS 3.385 c1ccc(cc1)c2cccc(c2)n3ccnc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2cccc(c2)n3ccnc3

IUPAC InChI

InChI=1S/C15H12N2/c1-2-5-13(6-3-1)14-7-4-8-15(11-14)17-10-9-16-12-17/h1-12H

IUPAC InChI key

HGZNKHJCDHAXJE-UHFFFAOYSA-N
53O

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-22

Last modified at

2015-12-18

Status

Released

Obsoleted

Not Assigned