BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZ1

Number of entries in BioLiP:

Chemical formula:

C32 H30 Cl N5 O3

InChI:

InChI=1S/C32H30ClN5O3/c33-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-34-16-12-30(39)36-13-4-14-37-31-26-11-15-35-20-27(26)25-10-8-23(32(40)41)18-29(25)38-31/h1-3,5-11,15,17-18,20,34H,4,12-14,16,19H2,(H,36,39)(H,37,38)(H,40,41)

InChIKey:

BWLPEACXWIKMOE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O
ACDLabs 14.52	Clc1cc(ccc1c1ccccc1)CNCCC(=O)NCCCNc1nc2cc(ccc2c2cnccc12)C(=O)O
CACTVS 3.385	OC(=O)c1ccc2c(c1)nc(NCCCNC(=O)CCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25

Name:

5-{[3-({N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}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).