BioLiP

PDB

BioLiP

PDB CCD ID:

A1H63

Number of entries in BioLiP:

Chemical formula:

C22 H26 N6 O2

InChI:

InChI=1S/C22H26N6O2/c1-3-16-11-19-20(26-21(16)29)10-15(12-24-19)14-27-6-8-28(9-7-27)17-4-5-18(25-13-17)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)

InChIKey:

WQAVGRAETZEADU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC1=Cc2c(cc(cn2)CN3CCN(CC3)c4ccc(nc4)C(=O)NC)NC1=O
CACTVS 3.385	CCC1=Cc2ncc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)cc2NC1=O

Name:

5-[4-[(7-ethyl-6-oxidanylidene-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-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).