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BioLiP

PDB CCD ID: SN5
Number of entries in BioLiP: 6
Chemical formula: C8 H15 N O5 S
InChI: InChI=1S/C8H15NO5S/c1-3(15)9-5-7(12)6(11)4(2-10)14-8(5)13/h4-8,10-13H,2H2,1H3,(H,9,15)/t4-,5-,6-,7-,8-/m1/s1
InChIKey: BIHKKHHUWVSGSD-FMDGEEDCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(=S)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
ACDLabs 10.04S=C(NC1C(O)C(O)C(OC1O)CO)C
OpenEye OEToolkits 1.6.1CC(=S)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
OpenEye OEToolkits 1.6.1CC(=S)NC1C(C(C(OC1O)CO)O)O
CACTVS 3.352CC(=S)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
Name:2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose;
N-ethanethioyl-beta-D-glucosamine;
2-deoxy-2-(ethanethioylamino)-beta-D-glucose;
2-deoxy-2-(ethanethioylamino)-D-glucose;
2-deoxy-2-(ethanethioylamino)-glucose
ZINC: ZINC000013510277
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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