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BioLiP

PDB CCD ID: 94E
Number of entries in BioLiP: 1
Chemical formula: C7 H12 O8 S
InChI: InChI=1S/C7H12O8S/c8-1-2-3(9)4(10)5(11)7-6(2)14-16(12,13)15-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1
InChIKey: ZCXRKCCKXOHKLN-XQCVOTFFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C(C1C(C(C(C2C1OS(=O)(=O)O2)O)O)O)O
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[S](=O)(=O)O[C@@H]12
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[S](=O)(=O)O[CH]12
OpenEye OEToolkits 2.0.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H]2[C@H]1OS(=O)(=O)O2)O)O)O)O
Name:(3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol

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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