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BioLiP

PDB CCD ID: T6S
Number of entries in BioLiP: 2
Chemical formula: C12 H22 O14 S
InChI: InChI=1S/C12H22O14S/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKey: AJWOGPXMZBTABG-LIZSDCNHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](O[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O)O)O)O)O
CACTVS 3.385OC[C@H]1O[C@H](O[C@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O)O)O)O
ACDLabs 12.01C1(C(O)C(O)C(C(O1)OC2C(O)C(O)C(C(O2)CO)O)O)COS(O)(=O)=O
Name:alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside
ChEMBL: CHEMBL4067008
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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