BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZT

Number of entries in BioLiP:

Chemical formula:

C31 H32 F3 N7 O3

InChI:

InChI=1S/C31H32F3N7O3/c32-31(33,34)44-24-13-20(12-22-17-39-40-18-22)11-21(14-24)16-36-6-1-2-9-43-10-8-38-30-26-5-7-37-19-27(26)25-4-3-23(29(35)42)15-28(25)41-30/h3-5,7,11,13-15,17-19,36H,1-2,6,8-10,12,16H2,(H2,35,42)(H,38,41)(H,39,40)

InChIKey:

AYVLTTZAGWJFCV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(Cc4c[nH]nc4)cc(OC(F)(F)F)c3)c5ccncc25
ACDLabs 14.52	NC(=O)c1ccc2c3cnccc3c(nc2c1)NCCOCCCCNCc1cc(cc(OC(F)(F)F)c1)Cc1c[NH]nc1
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1C(=O)N)nc(c3c2cncc3)NCCOCCCCNCc4cc(cc(c4)OC(F)(F)F)Cc5c[nH]nc5

Name:

5-[(2-{4-[({3-[(1H-pyrazol-4-yl)methyl]-5-(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).