BioLiP

PDB

BioLiP

PDB CCD ID:

G5E

Number of entries in BioLiP:

Chemical formula:

C14 H10 F N3 O2 S

InChI:

InChI=1S/C14H10FN3O2S/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21)

InChIKey:

UAZGBVUYMVWWQS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)N2C(=NNC2=S)c3ccc(cc3O)O)F
CACTVS 3.385	Oc1ccc(c(O)c1)C2=NNC(=S)N2c3ccccc3F

Name:

3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione

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).