Chemical Components in the PDB

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4EO : Summary

Code

4EO

One-letter code

X

Molecule name

1-(5-ethyl-2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(5-ethyl-2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one
OpenEye OEToolkits 1.9.2 3-[5-ethyl-2,4-bis(oxidanyl)phenyl]-1H-benzimidazol-2-one

Formula

C15 H14 N2 O3

Formal charge

0

Molecular weight

270.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2Nc1ccccc1N2c3cc(c(cc3O)O)CC
SMILES CACTVS 3.385 CCc1cc(N2C(=O)Nc3ccccc23)c(O)cc1O
SMILES OpenEye OEToolkits 1.9.2 CCc1cc(c(cc1O)O)N2c3ccccc3NC2=O
Canonical SMILES CACTVS 3.385 CCc1cc(N2C(=O)Nc3ccccc23)c(O)cc1O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1cc(c(cc1O)O)N2c3ccccc3NC2=O

IUPAC InChI

InChI=1S/C15H14N2O3/c1-2-9-7-12(14(19)8-13(9)18)17-11-6-4-3-5-10(11)16-15(17)20/h3-8,18-19H,2H2,1H3,(H,16,20)

IUPAC InChI key

ZNBISFUDIQEGEX-UHFFFAOYSA-N
4EO

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-11

Last modified at

2016-03-04

Status

Released

Obsoleted

Not Assigned