BioLiP

PDB

BioLiP

PDB CCD ID:

59V

Number of entries in BioLiP:

Chemical formula:

C15 H12 F6 N6 S2

InChI:

InChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2

InChIKey:

MNFNLHWFXSXVRM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1
OpenEye OEToolkits 1.9.2	c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)CC(F)(F)F
ACDLabs 12.01	c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)(F)F

Name:

6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine;
MI-352

ChEMBL:

CHEMBL3613784

ZINC:

ZINC000220679103

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).