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BioLiP

PDB CCD ID: NSG
Number of entries in BioLiP: 2
Chemical formula: C8 H15 N O4 S
InChI: InChI=1S/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4+,5+,6-,7+,8+/m0/s1
InChIKey: XWPUWEBFKDEDIF-JMHNFOGYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1NC2C(C(C(OC2S1)CO)O)O
CACTVS 3.385C[CH]1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
CACTVS 3.385C[C@H]1N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.7.6C[C@H]1N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1)CO)O)O
Name:(2S,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol
ZINC: ZINC000199600282
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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