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BioLiP

PDB CCD ID: 47N
Number of entries in BioLiP: 6
Chemical formula: C12 H20 O10
InChI: InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+,11-,12+/m1/s1
InChIKey: JWMBOBQNPBCYER-AHBMTURSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](O)[CH](O)[CH](O[CH]2O[CH]3CO[CH]([CH]3O)[CH]2O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C@H]([C@@H]3O)[C@@H]2O)[C@H]1O
ACDLabs 12.01O(C2OC1C(O)C(OC1)C2O)C3C(O)C(OC(O)C3O)CO
OpenEye OEToolkits 1.9.2C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3O)O)CO)O)O)O
OpenEye OEToolkits 1.9.2C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O)O
Name:NEOAGAROBIOSE
ZINC: ZINC000095635529
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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