BioLiP

PDB

BioLiP

PDB CCD ID:

JIV

Number of entries in BioLiP:

Chemical formula:

C16 H21 Cl N8

InChI:

InChI=1S/C16H21ClN8/c1-10-14(17)15-19-12(21-25(15)11(2)18-10)6-7-13-20-16(22-23(13)3)24-8-4-5-9-24/h4-9H2,1-3H3

InChIKey:

YVAQHEWFJCNZIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cn1nc(nc1CCc1nc2c(Cl)c(C)nc(C)n2n1)N1CCCC1
OpenEye OEToolkits 2.0.7	Cc1c(c2nc(nn2c(n1)C)CCc3nc(nn3C)N4CCCC4)Cl
CACTVS 3.385	Cn1nc(nc1CCc2nn3c(C)nc(C)c(Cl)c3n2)N4CCCC4

Name:

(4S)-8-chloro-5,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine

ChEMBL:

CHEMBL3952690

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).