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BioLiP

PDB CCD ID: TNX
Number of entries in BioLiP: 1
Chemical formula: C8 H13 N O4 S
InChI: InChI=1S/C8H13NO4S/c1-4(14)9-5-3-13-6(2-10)8(12)7(5)11/h3,6-8,10-12H,2H2,1H3,(H,9,14)/t6-,7-,8-/m1/s1
InChIKey: VWPHMQQBRGEPGS-BWZBUEFSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=S)NC1=CO[C@@H]([C@H]([C@@H]1O)O)CO
CACTVS 3.385CC(=S)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O
ACDLabs 12.01C=1OC(C(C(C=1NC(=S)C)O)O)CO
OpenEye OEToolkits 2.0.7CC(=S)NC1=COC(C(C1O)O)CO
CACTVS 3.385CC(=S)NC1=CO[CH](CO)[CH](O)[CH]1O
Name:1,5-anhydro-2-deoxy-2-(ethanethioylamino)-D-arabino-hex-1-enitol;
N-[(2R,3S,4R)-2-(hydroxymethyl)-3,4-bis(oxidanyl)-3,4-dihydro-2H-pyran-5-yl]ethanethioamide;
N-thioacetyl-D-glucal;
NTA-glucal
ZINC: ZINC000584905766
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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