BioLiP

PDB

BioLiP

PDB CCD ID:

K2L

Number of entries in BioLiP:

Chemical formula:

C17 H21 N7 O

InChI:

InChI=1S/C17H21N7O/c1-11-9-18-12(2)24-17(11)19-13(21-24)6-7-14-20-15(10-22(14)3)23-8-4-5-16(23)25/h9-10H,4-8H2,1-3H3

InChIKey:

GIKLNBNHTSSEKI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCCC4=O
OpenEye OEToolkits 2.0.7	Cc1cnc(n2c1nc(n2)CCc3nc(cn3C)N4CCCC4=O)C
ACDLabs 12.01	O=C1CCCN1c1nc(CCc2nc3c(C)cnc(C)n3n2)n(C)c1

Name:

1-(2-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl}-1-methyl-1H-imidazol-4-yl)pyrrolidin-2-one

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).