BioLiP

PDB

BioLiP

PDB CCD ID:

A1ETK

Number of entries in BioLiP:

Chemical formula:

C15 H15 F N4 O4 S

InChI:

InChI=1S/C15H15FN4O4S/c16-11-5-9(10-7-17-19-4-2-1-3-12(10)19)6-13(21)15(11)20-8-14(22)18-25(20,23)24/h5-7,21H,1-4,8H2,(H,18,22)

InChIKey:

SQZMXWLMZXXUEK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1O)N2CC(=O)NS2(=O)=O)F)c3cnn4c3CCCC4
CACTVS 3.385	Oc1cc(cc(F)c1N2CC(=O)N[S]2(=O)=O)c3cnn4CCCCc34

Name:

5-[2-fluoranyl-6-oxidanyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)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).