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BioLiP

PDB CCD ID: A5I
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(cc(c1O)OC)/C=N/NC(=S)N
OpenEye OEToolkits 2.0.7COc1cc(cc(c1O)OC)C=NNC(=S)N
CACTVS 3.385COc1cc(C=NNC(N)=S)cc(OC)c1O
CACTVS 3.385COc1cc(\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, Peter L 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).

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