Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J4O : Summary

Code

J4O

One-letter code

X

Molecule name

1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyrrol-3-yl]ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1~{H}-benzimidazol-2-yl)-1~{H}-pyrrol-3-yl]ethanone

Formula

C20 H24 N4 O2

Formal charge

0

Molecular weight

352.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)c2[nH]c3cc(ccc3n2)N4CCOCC4
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c([nH]c1c2[nH]c3cc(ccc3n2)N4CCOCC4)C)C(=O)C
Canonical SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)c2[nH]c3cc(ccc3n2)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c([nH]c1c2[nH]c3cc(ccc3n2)N4CCOCC4)C)C(=O)C

IUPAC InChI

InChI=1S/C20H24N4O2/c1-4-15-18(13(3)25)12(2)21-19(15)20-22-16-6-5-14(11-17(16)23-20)24-7-9-26-10-8-24/h5-6,11,21H,4,7-10H2,1-3H3,(H,22,23)

IUPAC InChI key

XCAUFVVDUWDEEF-UHFFFAOYSA-N
J4O

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-06

Last modified at

2022-03-25

Status

Released

Obsoleted

Not Assigned