BioLiP

PDB

BioLiP

PDB CCD ID:

59K

Number of entries in BioLiP:

Chemical formula:

C15 H15 F3 N6 S2

InChI:

InChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3

InChIKey:

WDNNGANTDITWSR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1nnc(s1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F
ACDLabs 12.01	c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C
CACTVS 3.385	Cc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34

Name:

4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

ChEMBL:

CHEMBL3612085

ZINC:

ZINC000221777222

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).