BioLiP

PDB

BioLiP

PDB CCD ID:

A1IDQ

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O2

InChI:

InChI=1S/C18H19N3O2/c1-3-12-10-19-7-6-15(12)18(23)20-14-8-11(2)17-13(9-14)4-5-16(22)21-17/h6-10H,3-5H2,1-2H3,(H,20,23)(H,21,22)

InChIKey:

CGDUSNFIWSMXHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1cnccc1C(=O)Nc2cc(C)c3NC(=O)CCc3c2
OpenEye OEToolkits 2.0.7	CCc1cnccc1C(=O)Nc2cc(c3c(c2)CCC(=O)N3)C

Name:

3-ethyl-~{N}-(8-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyridine-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).