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BioLiP

PDB CCD ID: 21N
Number of entries in BioLiP: 2
Chemical formula: C15 H18 F3 N3 O5 S
InChI: InChI=1S/C15H18F3N3O5S/c16-15(17,18)8-3-1-7(2-4-8)5-19-21-14(27)20-13-12(25)11(24)10(23)9(6-22)26-13/h1-5,9-13,22-25H,6H2,(H2,20,21,27)/b19-5+/t9-,10-,11+,12-,13-/m1/s1
InChIKey: SPEHXGJLVCNQJH-HORNZCGOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(F)(F)F
ACDLabs 12.01S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C(F)(F)F
CACTVS 3.370OC[CH]1O[CH](NC(=S)NN=Cc2ccc(cc2)C(F)(F)F)[CH](O)[CH](O)[CH]1O
CACTVS 3.370OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(cc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O
Name:N-{[(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazino]carbonothioyl}-beta-D-glucopyranosylamine;
4-trifluoromethylbenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone
ZINC: ZINC000058631513
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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