BioLiP

PDB

BioLiP

PDB CCD ID:

A1B0G

Number of entries in BioLiP:

Chemical formula:

C29 H32 Cl N5 O2

InChI:

InChI=1S/C29H32ClN5O2/c30-26-15-19(3-7-22(26)20-4-5-20)17-32-10-1-2-13-37-14-12-34-29-24-9-11-33-18-25(24)23-8-6-21(28(31)36)16-27(23)35-29/h3,6-9,11,15-16,18,20,32H,1-2,4-5,10,12-14,17H2,(H2,31,36)(H,34,35)

InChIKey:

VPCMAPSJWQZILZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(C4CC4)c(Cl)c3)c5ccncc25
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1CNCCCCOCCNc2c3ccncc3c4ccc(cc4n2)C(=O)N)Cl)C5CC5
ACDLabs 14.52	NC(=O)c1cc2nc(NCCOCCCCNCc3ccc(C4CC4)c(Cl)c3)c3ccncc3c2cc1

Name:

5-{[2-(4-{[(3-chloro-4-cyclopropylphenyl)methyl]amino}butoxy)ethyl]amino}benzo[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).