BioLiP

PDB

BioLiP

PDB CCD ID:

JAP

Number of entries in BioLiP:

Chemical formula:

C16 H21 F N8

InChI:

InChI=1S/C16H21FN8/c1-10-8-18-11(2)15-19-13(21-25(10)15)4-5-14-20-16(22-23(14)3)24-7-6-12(17)9-24/h8,12H,4-7,9H2,1-3H3

InChIKey:

AAQDTTZBZQZYLT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(F)CC1
CACTVS 3.385	Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[CH](F)C4
OpenEye OEToolkits 2.0.7	Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC(C4)F)C
CACTVS 3.385	Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[C@@H](F)C4
OpenEye OEToolkits 2.0.7	Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@H](C4)F)C

Name:

(4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine

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).