Chemical Components in the PDB

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36K : Summary

Code

36K

One-letter code

X

Molecule name

1-(1-ethylbenzimidazol-2-yl)-3-(2-methoxyphenyl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(1-ethyl-1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)urea
OpenEye OEToolkits 1.9.2 1-(1-ethylbenzimidazol-2-yl)-3-(2-methoxyphenyl)urea

Formula

C17 H18 N4 O2

Formal charge

0

Molecular weight

310.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1OC)Nc3nc2ccccc2n3CC
SMILES CACTVS 3.385 CCn1c(NC(=O)Nc2ccccc2OC)nc3ccccc13
SMILES OpenEye OEToolkits 1.9.2 CCn1c2ccccc2nc1NC(=O)Nc3ccccc3OC
Canonical SMILES CACTVS 3.385 CCn1c(NC(=O)Nc2ccccc2OC)nc3ccccc13
Canonical SMILES OpenEye OEToolkits 1.9.2 CCn1c2ccccc2nc1NC(=O)Nc3ccccc3OC

IUPAC InChI

InChI=1S/C17H18N4O2/c1-3-21-14-10-6-4-8-12(14)18-16(21)20-17(22)19-13-9-5-7-11-15(13)23-2/h4-11H,3H2,1-2H3,(H2,18,19,20,22)

IUPAC InChI key

WKOVXILFHOSNRH-UHFFFAOYSA-N
36K

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-18

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned