BioLiP

PDB

BioLiP

PDB CCD ID:

A1I9N

Number of entries in BioLiP:

Chemical formula:

C29 H29 Cl2 N5 O4

InChI:

InChI=1S/C29H29Cl2N5O4/c30-23-6-3-18(15-24(23)31)9-14-34-27(38)8-7-26(37)33-11-1-2-12-35-28-21-10-13-32-17-22(21)20-5-4-19(29(39)40)16-25(20)36-28/h3-6,10,13,15-17H,1-2,7-9,11-12,14H2,(H,33,37)(H,34,38)(H,35,36)(H,39,40)

InChIKey:

AWZFEGDGNPINFI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc2c(c1)nc(NCCCCNC(=O)CCC(=O)NCCc3ccc(Cl)c(Cl)c3)c4ccncc24
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CCNC(=O)CCC(=O)NCCCCNc2c3ccncc3c4ccc(cc4n2)C(=O)O)Cl)Cl

Name:

5-[4-[[4-[2-(3,4-dichlorophenyl)ethylamino]-4-oxidanylidene-butanoyl]amino]butylamino]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).