BioLiP

PDB

BioLiP

PDB CCD ID:

A1B0H

Number of entries in BioLiP:

Chemical formula:

C27 H26 Cl F3 N4 O4

InChI:

InChI=1S/C27H26ClF3N4O4/c28-22-13-17(3-6-24(22)39-27(29,30)31)15-32-8-1-2-11-38-12-10-34-25-20-7-9-33-16-21(20)19-5-4-18(26(36)37)14-23(19)35-25/h3-7,9,13-14,16,32H,1-2,8,10-12,15H2,(H,34,35)(H,36,37)

InChIKey:

MEGVZXPQKGWUAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(OC(F)(F)F)c(Cl)c3)c4ccncc24
ACDLabs 14.52	FC(F)(F)Oc1ccc(cc1Cl)CNCCCCOCCNc1nc2cc(ccc2c2cnccc12)C(=O)O
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1CNCCCCOCCNc2c3ccncc3c4ccc(cc4n2)C(=O)O)Cl)OC(F)(F)F

Name:

5-({2-[4-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethyl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid

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).