BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZ2

Number of entries in BioLiP:

Chemical formula:

C30 H28 Cl N5 O2

InChI:

InChI=1S/C30H28ClN5O2/c31-27-16-20(6-8-23(27)21-4-2-1-3-5-21)18-34-13-12-32-14-15-35-29-25-10-11-33-19-26(25)24-9-7-22(30(37)38)17-28(24)36-29/h1-11,16-17,19,32,34H,12-15,18H2,(H,35,36)(H,37,38)

InChIKey:

NUZZUWIZRAPOCJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc2c(c1)nc(NCCNCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(cc2Cl)CNCCNCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O
ACDLabs 14.52	O=C(O)c1cc2nc(NCCNCCNCc3ccc(c4ccccc4)c(Cl)c3)c3ccncc3c2cc1

Name:

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