BioLiP

PDB

BioLiP

PDB CCD ID:

V2O

Number of entries in BioLiP:

Chemical formula:

C17 H19 F N2 O6 S

InChI:

InChI=1S/C17H19FN2O6S/c1-17(2,23)5-6-26-11-4-3-10-7-13(21)16(15(18)12(10)8-11)20-9-14(22)19-27(20,24)25/h3-4,7-8,21,23H,5-6,9H2,1-2H3,(H,19,22)

InChIKey:

KJYRSQLWJMEJNM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1CN(c2c(F)c3cc(OCCC(C)(C)O)ccc3cc2O)S(=O)(=O)N1
OpenEye OEToolkits 2.0.7	CC(C)(CCOc1ccc2cc(c(c(c2c1)F)N3CC(=O)NS3(=O)=O)O)O
CACTVS 3.385	CC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2c1

Name:

5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione

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).