BioLiP

PDB

BioLiP

PDB CCD ID:

A1I9Z

Number of entries in BioLiP:

Chemical formula:

C34 H35 Cl N4 O2

InChI:

InChI=1S/C34H35ClN4O2/c35-31-20-24(12-14-27(31)25-10-6-5-7-11-25)22-36-17-8-3-1-2-4-9-18-38-33-29-16-19-37-23-30(29)28-15-13-26(34(40)41)21-32(28)39-33/h5-7,10-16,19-21,23,36H,1-4,8-9,17-18,22H2,(H,38,39)(H,40,41)

InChIKey:

VGQAWBLHDGJLEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc2c(c1)nc(NCCCCCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc(cc2Cl)CNCCCCCCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O

Name:

5-[8-[(3-chloranyl-4-phenyl-phenyl)methylamino]octylamino]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).