BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZV

Number of entries in BioLiP:

Chemical formula:

C33 H34 Cl N5 O2

InChI:

InChI=1S/C33H34ClN5O2/c34-30-19-23(9-11-26(30)24-7-2-1-3-8-24)21-36-15-5-4-14-35-16-6-17-38-32-28-13-18-37-22-29(28)27-12-10-25(33(40)41)20-31(27)39-32/h1-3,7-13,18-20,22,35-36H,4-6,14-17,21H2,(H,38,39)(H,40,41)

InChIKey:

YGSBXLFHIHPIKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc2c(c1)nc(NCCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O
ACDLabs 14.52	O=C(O)c1cc2nc(NCCCNCCCCNCc3ccc(c4ccccc4)c(Cl)c3)c3ccncc3c2cc1

Name:

5-({3-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]propyl}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).