BioLiP

PDB

BioLiP

PDB CCD ID:

A1B0F

Number of entries in BioLiP:

Chemical formula:

C27 H27 F4 N5 O3

InChI:

InChI=1S/C27H27F4N5O3/c28-22-13-17(3-6-24(22)39-27(29,30)31)15-33-8-1-2-11-38-12-10-35-26-20-7-9-34-16-21(20)19-5-4-18(25(32)37)14-23(19)36-26/h3-7,9,13-14,16,33H,1-2,8,10-12,15H2,(H2,32,37)(H,35,36)

InChIKey:

VNAJSIZEQWWMNK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1CNCCCCOCCNc2c3ccncc3c4ccc(cc4n2)C(=O)N)F)OC(F)(F)F
CACTVS 3.385	NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(OC(F)(F)F)c(F)c3)c4ccncc24
ACDLabs 14.52	FC(F)(F)Oc1ccc(cc1F)CNCCCCOCCNc1nc2cc(ccc2c2cnccc12)C(N)=O

Name:

5-({2-[4-({[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethyl}amino)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).