Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

ONU : Summary

Code

ONU

One-letter code

X

Molecule name

4-[3-(2-methoxyanilino)azetidine-1-carbonyl]quinolin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[3-(2-methoxyanilino)azetidine-1-carbonyl]quinolin-2(1H)-one
OpenEye OEToolkits 2.0.7 4-[3-[(2-methoxyphenyl)amino]azetidin-1-yl]carbonyl-1~{H}-quinolin-2-one

Formula

C20 H19 N3 O3

Formal charge

0

Molecular weight

349.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C1=CC(=O)Nc2ccccc21)N1CC(Nc2ccccc2OC)C1
SMILES CACTVS 3.385 COc1ccccc1NC2CN(C2)C(=O)C3=CC(=O)Nc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1NC2CN(C2)C(=O)C3=CC(=O)Nc4c3cccc4
Canonical SMILES CACTVS 3.385 COc1ccccc1NC2CN(C2)C(=O)C3=CC(=O)Nc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1NC2CN(C2)C(=O)C3=CC(=O)Nc4c3cccc4

IUPAC InChI

InChI=1S/C20H19N3O3/c1-26-18-9-5-4-8-17(18)21-13-11-23(12-13)20(25)15-10-19(24)22-16-7-3-2-6-14(15)16/h2-10,13,21H,11-12H2,1H3,(H,22,24)

IUPAC InChI key

DFIJRDVINKLDBU-UHFFFAOYSA-N
ONU

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-17

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned