BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZZ

Number of entries in BioLiP:

Chemical formula:

C32 H32 Cl N9

InChI:

InChI=1S/C32H32ClN9/c33-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-35-14-5-4-13-34-16-17-37-32-27-12-15-36-21-28(27)26-11-9-24(19-30(26)38-32)31-39-41-42-40-31/h1-3,6-12,15,18-19,21,34-35H,4-5,13-14,16-17,20H2,(H,37,38)(H,39,40,41,42)

InChIKey:

SDFZEHKITFDEJF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Clc1cc(ccc1c1ccccc1)CNCCCCNCCNc1nc2cc(ccc2c2cnccc21)c1nnn[NH]1
CACTVS 3.385	Clc1cc(CNCCCCNCCNc2nc3cc(ccc3c4cnccc24)c5[nH]nnn5)ccc1c6ccccc6
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNCCNc3c4ccncc4c5ccc(cc5n3)c6[nH]nnn6

Name:

N~1~-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-N~4~-(2-{[(8P)-8-(1H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino}ethyl)butane-1,4-diamine

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).