BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGD

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O4

InChI:

InChI=1S/C22H26N2O4/c1-3-11-27-19-10-9-15(13-20(19)28-12-4-2)23-22(26)17-14-21(25)24-18-8-6-5-7-16(17)18/h5-10,13,17H,3-4,11-12,14H2,1-2H3,(H,23,26)(H,24,25)/t17-/m1/s1

InChIKey:

XUDBSYQVOOKJKF-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCOc1ccc(cc1OCCC)NC(=O)[C@@H]2CC(=O)Nc3c2cccc3
OpenEye OEToolkits 2.0.7	CCCOc1ccc(cc1OCCC)NC(=O)C2CC(=O)Nc3c2cccc3
CACTVS 3.385	CCCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc23)cc1OCCC
CACTVS 3.385	CCCOc1ccc(NC(=O)[CH]2CC(=O)Nc3ccccc23)cc1OCCC

Name:

(4~{R})-~{N}-(3,4-dipropoxyphenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide

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).