BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZ0

Number of entries in BioLiP:

Chemical formula:

C31 H30 Cl N5 O2

InChI:

InChI=1S/C31H30ClN5O2/c32-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-34-13-4-12-33-15-16-36-30-26-11-14-35-20-27(26)25-10-8-23(31(38)39)18-29(25)37-30/h1-3,5-11,14,17-18,20,33-34H,4,12-13,15-16,19H2,(H,36,37)(H,38,39)

InChIKey:

UUMULXMLFUHPOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(cc2Cl)CNCCCNCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O
ACDLabs 14.52	O=C(O)c1cc2nc(NCCNCCCNCc3ccc(c4ccccc4)c(Cl)c3)c3ccncc3c2cc1
CACTVS 3.385	OC(=O)c1ccc2c(c1)nc(NCCNCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25

Name:

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