BioLiP

PDB

BioLiP

PDB CCD ID:

A1I9L

Number of entries in BioLiP:

Chemical formula:

C28 H29 F3 N6 O4

InChI:

InChI=1S/C28H29F3N6O4/c29-28(30,31)41-20-12-17(11-19(13-20)26(33)39)15-34-6-1-2-9-40-10-8-36-27-22-5-7-35-16-23(22)21-4-3-18(25(32)38)14-24(21)37-27/h3-5,7,11-14,16,34H,1-2,6,8-10,15H2,(H2,32,38)(H2,33,39)(H,36,37)

InChIKey:

BYUOTROFDJYVHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(OC(F)(F)F)cc(c3)C(N)=O)c4ccncc24
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)N)nc(c3c2cncc3)NCCOCCCCNCc4cc(cc(c4)OC(F)(F)F)C(=O)N

Name:

5-[2-[4-[[3-aminocarbonyl-5-(trifluoromethyloxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-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).