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BioLiP

PDB CCD ID: 12E
Number of entries in BioLiP: 2
Chemical formula: C13 H18 N4 O5 S
InChI: InChI=1S/C13H18N4O5S/c18-6-8-9(19)10(20)11(21)12(22-8)16-13(23)17-15-5-7-1-3-14-4-2-7/h1-5,8-12,18-21H,6H2,(H2,16,17,23)/b15-5+/t8-,9-,10+,11-,12-/m1/s1
InChIKey: KHZWKRXKMLEULJ-XYUJZHSNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cnccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370OC[CH]1O[CH](NC(=S)NN=Cc2ccncc2)[CH](O)[CH](O)[CH]1O
CACTVS 3.370OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccncc2
OpenEye OEToolkits 1.7.0c1cnccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O
Name:N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucopyranosylamine;
4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucosylamine;
N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-D-glucosylamine;
N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-glucosylamine
ZINC: ZINC000058632232
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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