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BioLiP Library

PDB CCD ID: 9QZ
Number of entries in BioLiP: 0
Chemical formula: C12 H22 O26 S5
InChI: InChI=1S/C12H22O26S5/c13-1-3-6(34-39(16,17)18)8(36-41(22,23)24)10(38-43(28,29)30)12(33-3)31-2-4-5(14)7(35-40(19,20)21)9(11(15)32-4)37-42(25,26)27/h3-15H,1-2H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)/t3-,4+,5+,6-,7-,8-,9+,10+,11-,12-/m1/s1
InChIKey: SNMGREPYXWHBJB-FDEZJODUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)O)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
CACTVS 3.385OC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]2O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O
CACTVS 3.385OC[CH]1O[CH](OC[CH]2O[CH](O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]2O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
OpenEye OEToolkits 2.0.6C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
Name:[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,6-bis(oxidanyl)-4,5-disulfooxy-oxan-2-yl]methoxy ]-6-(hydroxymethyl)-3,5-disulfooxy-oxan-4-yl] hydrogen sulfate
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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