Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RU5 : Summary

Code

RU5

One-letter code

X

Molecule name

2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(4-chlorophenoxy)phenyl]-1H-benzimidazole-6-carboxamide
OpenEye OEToolkits 1.9.2 2-[4-(4-chloranylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide

Formula

C20 H14 Cl N3 O2

Formal charge

0

Molecular weight

363.797 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4ccc(Oc3ccc(c2nc1ccc(cc1n2)C(=O)N)cc3)cc4
SMILES CACTVS 3.385 NC(=O)c1ccc2nc([nH]c2c1)c3ccc(Oc4ccc(Cl)cc4)cc3
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)N)Oc4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc2nc([nH]c2c1)c3ccc(Oc4ccc(Cl)cc4)cc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)N)Oc4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C20H14ClN3O2/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)

IUPAC InChI key

UXGJAOIJSROTTN-UHFFFAOYSA-N
RU5

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-28

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned