BioLiP

PDB

BioLiP

PDB CCD ID:

K0Z

Number of entries in BioLiP:

Chemical formula:

C13 H9 Br N4 O3 S

InChI:

InChI=1S/C13H9BrN4O3S/c1-21-10-5-7(2-3-9(10)19)4-8(6-15)11(20)16-13-18-17-12(14)22-13/h2-5,19H,1H3,(H,16,18,20)/b8-4+

InChIKey:

IOTWDUPCILVATH-XBXARRHUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2nnc(s2)Br
CACTVS 3.385	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(Br)nn2
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2nnc(s2)Br
CACTVS 3.385	COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(Br)nn2

Name:

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

ChEMBL:

CHEMBL4795023

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).