BioLiP

PDB

BioLiP

PDB CCD ID:

59Q

Number of entries in BioLiP:

Chemical formula:

C15 H13 F5 N6 S2

InChI:

InChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2

InChIKey:

BWDQNSFITDYIRC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)F
OpenEye OEToolkits 1.9.2	c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)F)CC(F)(F)F
CACTVS 3.385	FC(F)c1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34

Name:

4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;
MI-319

ChEMBL:

CHEMBL3613786

ZINC:

ZINC000220678829

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).