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BioLiP

PDB CCD ID: IHS
Number of entries in BioLiP: 37
Chemical formula: C6 H12 O24 S6
InChI: InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKey: NBTMNFYXJYCQHQ-GPIVLXJGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352O[S](=O)(=O)O[CH]1[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
OpenEye OEToolkits 1.7.0C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
CACTVS 3.352O[S](=O)(=O)O[C@@H]1[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
ACDLabs 11.02O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
Name:D-MYO-INOSITOL-HEXASULPHATE
ChEMBL: CHEMBL3945401
DrugBank: DB01666
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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