BioLiP

PDB

BioLiP

PDB CCD ID:

A1L1R

Number of entries in BioLiP:

Chemical formula:

C22 H21 N7 O2

InChI:

InChI=1S/C22H21N7O2/c1-13-3-5-15-7-9-17(28-21(15)24-13)26-19(30)11-23-12-20(31)27-18-10-8-16-6-4-14(2)25-22(16)29-18/h3-10,23H,11-12H2,1-2H3,(H,24,26,28,30)(H,25,27,29,31)

InChIKey:

MZXAMJKGPGUUGY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc2ccc(nc2n1)NC(=O)CNCC(=O)Nc3ccc4ccc(nc4n3)C
CACTVS 3.385	Cc1ccc2ccc(NC(=O)CNCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1

Name:

~{N}-(7-methyl-1,8-naphthyridin-2-yl)-2-[[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxidanylidene-ethyl]amino]ethanamide

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).