BioLiP

PDB

BioLiP

PDB CCD ID:

A1B0K

Number of entries in BioLiP:

Chemical formula:

C32 H32 Cl N5 O2

InChI:

InChI=1S/C32H32ClN5O2/c33-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-35-13-4-5-16-40-17-15-37-32-27-12-14-36-21-28(27)26-11-9-24(31(34)39)19-30(26)38-32/h1-3,6-12,14,18-19,21,35H,4-5,13,15-17,20H2,(H2,34,39)(H,37,38)

InChIKey:

JXVHFVDLYKIXHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	NC(=O)c1cc2nc(NCCOCCCCNCc3ccc(c4ccccc4)c(Cl)c3)c3ccncc3c2cc1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(cc2Cl)CNCCCCOCCNc3c4ccncc4c5ccc(cc5n3)C(=O)N
CACTVS 3.385	NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25

Name:

5-{[2-(4-{[(2-chloro[1,1'-biphenyl]-4-yl)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).