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BioLiP

PDB CCD ID: XY9
Number of entries in BioLiP: 2
Chemical formula: C5 H10 O14 S3
InChI: InChI=1S/C5H10O14S3/c6-5-4(19-22(13,14)15)3(18-21(10,11)12)2(1-16-5)17-20(7,8)9/h2-6H,1H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)/t2-,3+,4-,5-/m1/s1
InChIKey: HTLRKRSDQUPPML-KKQCNMDGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC1OCC(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
OpenEye OEToolkits 2.0.7C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
OpenEye OEToolkits 2.0.7C1[C@H]([C@@H]([C@H]([C@@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
CACTVS 3.385O[CH]1OC[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
CACTVS 3.385O[C@@H]1OC[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
Name:2,3,4-tri-O-sulfo-beta-D-xylopyranose
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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