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BioLiP

PDB CCD ID: Z9K
Number of entries in BioLiP: 5
Chemical formula: C7 H12 O10 S
InChI: InChI=1S/C7H12O10S/c1-15-3-2(8)4(6(9)10)16-7(11)5(3)17-18(12,13)14/h2-5,7-8,11H,1H3,(H,9,10)(H,12,13,14)/t2-,3-,4+,5+,7+/m0/s1
InChIKey: ANYCAUYSISUNKI-QVVHOTIMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC1C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O
OpenEye OEToolkits 1.7.6CO[C@H]1[C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O
CACTVS 3.370CO[CH]1[CH](O)[CH](O[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
ACDLabs 12.01O=C(O)C1OC(O)C(OS(=O)(=O)O)C(OC)C1O
CACTVS 3.370CO[C@H]1[C@H](O)[C@@H](O[C@@H](O)[C@@H]1O[S](O)(=O)=O)C(O)=O
Name:3-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid
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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