BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXF

Number of entries in BioLiP:

Chemical formula:

C16 H26 N4 O4 S

InChI:

InChI=1S/C16H26N4O4S/c1-10-19-20-13(25-10)18-11(21)7-17-16(12(22)23-6)8-14(2,3)24-15(4,5)9-16/h17H,7-9H2,1-6H3,(H,18,20,21)

InChIKey:

CPUHENVWIHLLEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C1(CC(C)(C)OC(C)(C)C1)NCC(=O)Nc2sc(C)nn2
OpenEye OEToolkits 2.0.7	Cc1nnc(s1)NC(=O)CNC2(CC(OC(C2)(C)C)(C)C)C(=O)OC

Name:

methyl 2,2,6,6-tetramethyl-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxidanylidene-ethyl]amino]oxane-4-carboxylate

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).