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BioLiP

PDB CCD ID: 9MR
Number of entries in BioLiP: 7
Chemical formula: C12 H23 N O8
InChI: InChI=1S/C12H23NO8/c14-3-5-1-13-2-6(16)11(5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+/m1/s1
InChIKey: LEOSSOWHBSKZSO-WUYFHPBOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H](CN1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO
CACTVS 3.341OC[CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
ACDLabs 10.04O(C1C(O)CNCC1CO)C2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.5.0C1C(C(C(CN1)O)OC2C(C(C(C(O2)CO)O)O)O)CO
CACTVS 3.341OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Name:(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside;
CELLOBIOSE-LIKE ISOFAGOMINE;
(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucoside;
(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl D-glucoside;
(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl glucoside
ZINC: ZINC000016052335
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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