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BioLiP

PDB CCD ID: A3X
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N3 O2 S
InChI: InChI=1S/C10H13N3O2S/c1-6(12-13-10(11)16)7-3-4-8(14)9(5-7)15-2/h3-5,14H,1-2H3,(H3,11,13,16)/b12-6+
InChIKey: LSGUOKMONPPTRD-WUXMJOGZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=NNC(=S)N)c1ccc(c(c1)OC)O
OpenEye OEToolkits 2.0.7C/C(=N\NC(=S)N)/c1ccc(c(c1)OC)O
CACTVS 3.385COc1cc(ccc1O)C(C)=NNC(N)=S
CACTVS 3.385COc1cc(ccc1O)\C(C)=N\NC(N)=S
Name:N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone;
1-[(E)-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea
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)(download the PDF file).
  • 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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