BioLiP

PDB

BioLiP

PDB CCD ID:

A1ETL

Number of entries in BioLiP:

Chemical formula:

C16 H22 F N3 O4 S

InChI:

InChI=1S/C16H22FN3O4S/c1-10(2)3-4-19-7-12(8-19)11-5-13(17)16(14(21)6-11)20-9-15(22)18-25(20,23)24/h5-6,10,12,21H,3-4,7-9H2,1-2H3,(H,18,22)

InChIKey:

DCGHMVNIHXCUSH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CCN1CC(C1)c2cc(c(c(c2)F)N3CC(=O)NS3(=O)=O)O
CACTVS 3.385	CC(C)CCN1CC(C1)c2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2

Name:

5-[2-fluoranyl-4-[1-(3-methylbutyl)azetidin-3-yl]-6-oxidanyl-phenyl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazolidin-3-one

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).