BioLiP

PDB

BioLiP

PDB CCD ID:

A1B6Y

Number of entries in BioLiP:

Chemical formula:

C22 H23 F3 N4 O

InChI:

InChI=1S/C22H23F3N4O/c1-13(2)11-29(12-18-6-5-17(10-27-18)22(23,24)25)21(30)15-4-7-19-16(9-15)8-14(3)20(26)28-19/h4-10,13H,11-12H2,1-3H3,(H2,26,28)

InChIKey:

CSGBHAZUAYOHGC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Cc1cc2cc(ccc2nc1N)C(=O)N(CC(C)C)Cc1ccc(cn1)C(F)(F)F
CACTVS 3.385	CC(C)CN(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2
OpenEye OEToolkits 3.1.0.0	Cc1cc2cc(ccc2nc1N)C(=O)N(Cc3ccc(cn3)C(F)(F)F)CC(C)C

Name:

2-amino-3-methyl-N-(2-methylpropyl)-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-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).