BioLiP

PDB

BioLiP

PDB CCD ID:

JBV

Number of entries in BioLiP:

Chemical formula:

C17 H22 F2 N8

InChI:

InChI=1S/C17H22F2N8/c1-10-8-20-11(2)16-21-13(23-27(10)16)4-5-14-22-17(24-25(14)3)26-7-6-12(9-26)15(18)19/h8,12,15H,4-7,9H2,1-3H3

InChIKey:

CWMLTXRCWAKBSJ-UHFFFAOYSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL3899676

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).