BioLiP

PDB

BioLiP

PDB CCD ID:

F1G

Number of entries in BioLiP:

Chemical formula:

C10 H10 F3 N3 O S2

InChI:

InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)

InChIKey:

HDKGQVZBBSICLG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c1nn(c2sc(cc12)C(=O)NCCS)C
CACTVS 3.341	Cn1nc(c2cc(sc12)C(=O)NCCS)C(F)(F)F
OpenEye OEToolkits 1.5.0	Cn1c2c(cc(s2)C(=O)NCCS)c(n1)C(F)(F)F

Name:

1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE

DrugBank:

DB07733

ZINC:

ZINC000038189539

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).