BioLiP

PDB

BioLiP

PDB CCD ID:

ONU

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O3

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)

InChIKey:

DFIJRDVINKLDBU-UHFFFAOYSA-N

SMILES:

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

Name:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).