BioLiP

PDB

BioLiP

PDB CCD ID:

A5I

Number of entries in BioLiP:

Chemical formula:

C10 H13 N3 O3 S

InChI:

InChI=1S/C10H13N3O3S/c1-15-7-3-6(5-12-13-10(11)17)4-8(16-2)9(7)14/h3-5,14H,1-2H3,(H3,11,13,17)/b12-5+

InChIKey:

VQIQQYLIOAABJK-LFYBBSHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1O)OC)/C=N/NC(=S)N
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1O)OC)C=NNC(=S)N
CACTVS 3.385	COc1cc(C=NNC(N)=S)cc(OC)c1O
CACTVS 3.385	COc1cc(\C=N\NC(N)=S)cc(OC)c1O

Name:

N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone;
1-[(E)-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea

ChEMBL:

CHEMBL1910224

ZINC:

ZINC000005357243

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).