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BioLiP

PDB CCD ID: SA0
Number of entries in BioLiP: 3
Chemical formula: C13 H18 O7
InChI: InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey: NGFMICBWJRZIBI-UJPOAAIJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c1c(cccc1)CO)C2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CO)OC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370OC[CH]1O[CH](Oc2ccccc2CO)[CH](O)[CH](O)[CH]1O
Name:2-(hydroxymethyl)phenyl beta-D-glucopyranoside;
Salicin;
2-(hydroxymethyl)phenyl beta-D-glucoside;
2-(hydroxymethyl)phenyl D-glucoside;
2-(hydroxymethyl)phenyl glucoside
ChEMBL: CHEMBL462997
ZINC: ZINC000003847505
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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