BioLiP

PDB

BioLiP

PDB CCD ID:

D02

Number of entries in BioLiP:

Chemical formula:

C10 H6 F4 N4 O4 S

InChI:

InChI=1S/C10H6F4N4O4S/c1-22-10(19)3-2-18(17-16-3)8-4(11)6(13)9(23(15,20)21)7(14)5(8)12/h2H,1H3,(H2,15,20,21)

InChIKey:

SZIXXXYRUPCZBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COC(=O)c1cn(nn1)c2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O
ACDLabs 12.01	O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)C(=O)OC)N
OpenEye OEToolkits 1.7.0	COC(=O)c1cn(nn1)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F

Name:

methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2,3-triazole-4-carboxylate

ChEMBL:

CHEMBL3326416

ZINC:

ZINC000095921300

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).