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BioLiP

PDB CCD ID: P53
Number of entries in BioLiP: 1
Chemical formula: C13 H19 O10 P
InChI: InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1
InChIKey: FSJKOMDYZYBBLV-UJPOAAIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)CO)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O
CACTVS 3.370OCc1ccccc1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O
CACTVS 3.370OCc1ccccc1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O
ACDLabs 12.01O=P(O)(O)OCC2OC(Oc1c(cccc1)CO)C(O)C(O)C2O
Name:2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside;
Salicin-6-phosphate;
2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucoside;
2-(hydroxymethyl)phenyl 6-O-phosphono-D-glucoside;
2-(hydroxymethyl)phenyl 6-O-phosphono-glucoside
ZINC: ZINC000004097049
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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