BioLiP

PDB

BioLiP

PDB CCD ID:

6FF

Number of entries in BioLiP:

Chemical formula:

C18 H19 F N4 O5 S

InChI:

InChI=1S/C18H19FN4O5S/c1-3-8-22(2)29(27,28)16-9-11(14(24)10-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-7,9-10,24-25H,3,8H2,1-2H3,(H,21,26)

InChIKey:

NSUUJCLUFLXEHL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3(O)cc(c(C1=NNC(N1c2ccccc2F)=O)cc3S(=O)(=O)N(C)CCC)O
CACTVS 3.385	CCCN(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
OpenEye OEToolkits 2.0.4	CCCN(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F

Name:

5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide

ChEMBL:

CHEMBL3943106

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).