BioLiP

PDB

BioLiP

PDB CCD ID:

K0N

Number of entries in BioLiP:

Chemical formula:

C17 H18 N4 O3 S

InChI:

InChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+

InChIKey:

QETDAIRBSSGKBC-YRNVUSSQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1nnc(s1)NC(=O)C(=Cc2ccc(c(c2)OC)O)C#N
CACTVS 3.385	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(C)(C)C
OpenEye OEToolkits 2.0.7	CC(C)(C)c1nnc(s1)NC(=O)/C(=C/c2ccc(c(c2)OC)O)/C#N
CACTVS 3.385	COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(C)(C)C

Name:

(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

ChEMBL:

CHEMBL4778120

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).