BioLiP

PDB

BioLiP

PDB CCD ID:

A1C14

Number of entries in BioLiP:

Chemical formula:

C21 H20 N3 O2

InChI:

InChI=1S/C21H19N3O2/c1-13-21(14(2)26-24-13)16-8-9-18-17(10-16)19(11-20(25)23-18)22-12-15-6-4-3-5-7-15/h3-11,24H,12H2,1-2H3,(H-,22,23,25)/p+1

InChIKey:

WRQWREAJRFRYBB-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c(c([o+][nH]1)C)c2ccc3c(c2)C(=CC(=O)N3)NCc4ccccc4
CACTVS 3.385	Cc1[nH][o+]c(C)c1c2ccc3NC(=O)C=C(NCc4ccccc4)c3c2
ACDLabs 14.52	Cc1[NH][o+]c(C)c1c1cc2c(cc1)NC(=O)C=C2NCc1ccccc1

Name:

(4P)-4-[4-(benzylamino)-2-oxo-1,2-dihydroquinolin-6-yl]-3,5-dimethyl-2H-1,2-oxazol-1-ium

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).