BioLiP

PDB

BioLiP

PDB CCD ID:

A4O

Number of entries in BioLiP:

Chemical formula:

C8 H9 N3 O2 S

InChI:

InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)3-7(5)13/h1-4,12-13H,(H3,9,11,14)/b10-4+

InChIKey:

DZTQPWJXTVXKJK-ONNFQVAWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=S)NN=Cc1ccc(O)cc1O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1O)O)C=NNC(=S)N
OpenEye OEToolkits 2.0.7	c1cc(c(cc1O)O)/C=N/NC(=S)N
CACTVS 3.385	NC(=S)N/N=C/c1ccc(O)cc1O

Name:

N-(2,4-dihydroxybenzylidene)-thiosemicarbazone;
1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea

ChEMBL:

CHEMBL243127

ZINC:

ZINC000000130919

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).