Chemical Components in the PDB

pdbe.org/chem
spacer

Q7U : Summary

Code

Q7U

One-letter code

X

Molecule name

1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-chlorophenyl)-3-(1-methyl-1H-benzimidazol-2-yl)urea
OpenEye OEToolkits 1.9.2 1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea

Formula

C15 H13 Cl N4 O

Formal charge

0

Molecular weight

300.743 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1NC(=O)Nc3nc2ccccc2n3C
SMILES CACTVS 3.385 Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13
SMILES OpenEye OEToolkits 1.9.2 Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl
Canonical SMILES CACTVS 3.385 Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl

IUPAC InChI

InChI=1S/C15H13ClN4O/c1-20-13-9-5-4-8-12(13)17-14(20)19-15(21)18-11-7-3-2-6-10(11)16/h2-9H,1H3,(H2,17,18,19,21)

IUPAC InChI key

NOFMBQDHIIQTMR-UHFFFAOYSA-N
Q7U

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-17

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned