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BioLiP

PDB CCD ID: A6Q
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N3 O2 S
InChI: InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+
InChIKey: WJWMULSSSFEIJZ-WUXMJOGZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=S)N/N=C/c1ccc(O)c(O)c1
OpenEye OEToolkits 2.0.7CCNC(=S)N/N=C/c1ccc(c(c1)O)O
OpenEye OEToolkits 2.0.7CCNC(=S)NN=Cc1ccc(c(c1)O)O
CACTVS 3.385CCNC(=S)NN=Cc1ccc(O)c(O)c1
Name:N-(3,4-dihydroxybenzylidene)-thiosemicarbazone;
1-[(E)-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-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).
  • 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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