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BioLiP

PDB CCD ID: 18S
Number of entries in BioLiP: 2
Chemical formula: C15 H21 N3 O5 S
InChI: InChI=1S/C15H21N3O5S/c1-8-2-4-9(5-3-8)6-16-18-15(24)17-14-13(22)12(21)11(20)10(7-19)23-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,24)/b16-6+/t10-,11-,12+,13-,14-/m1/s1
InChIKey: DVGNOMWZPXETCK-VSZQLFBDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370Cc1ccc(cc1)\C=N\NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
ACDLabs 12.01S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370Cc1ccc(cc1)C=NNC(=S)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
Name:N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
ZINC: ZINC000058633555
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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