BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZR

Number of entries in BioLiP:

Chemical formula:

C32 H33 Cl N6 O2

InChI:

InChI=1S/C32H33ClN6O2/c33-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-35-14-5-4-13-34-16-17-37-31-27-12-15-36-21-28(27)26-11-9-24(32(40)39-41)19-30(26)38-31/h1-3,6-12,15,18-19,21,34-35,41H,4-5,13-14,16-17,20H2,(H,37,38)(H,39,40)

InChIKey:

HWXZGWFBTNURGC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNCCNc3c4ccncc4c5ccc(cc5n3)C(=O)NO
ACDLabs 14.52	ONC(=O)c1cc2nc(NCCNCCCCNCc3ccc(c4ccccc4)c(Cl)c3)c3ccncc3c2cc1

Name:

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