BioLiP

PDB

BioLiP

PDB CCD ID:

F3F

Number of entries in BioLiP:

Chemical formula:

C16 H8 F3 N3 O2 S

InChI:

InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)

InChIKey:

VNGWUVBXUIDQTK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c3nnc(SC(=O)c2oc(C#Cc1ccccc1)cc2)n3
CACTVS 3.341	FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F

Name:

S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE

ChEMBL:

CHEMBL379642

DrugBank:

DB07743

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).