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BioLiP

PDB CCD ID: GGE
Number of entries in BioLiP: 1
Chemical formula: C17 H20 O6
InChI: InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17+/m1/s1
InChIKey: PPZSOILKWHVNNS-SJORKVTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1O[CH](CO)[CH](O)c2ccc(O)c(OC)c2
OpenEye OEToolkits 1.9.2COc1ccccc1OC(CO)C(c2ccc(c(c2)OC)O)O
OpenEye OEToolkits 1.9.2COc1ccccc1O[C@H](CO)[C@H](c2ccc(c(c2)OC)O)O
ACDLabs 12.01O(c1ccccc1OC)C(CO)C(O)c2ccc(O)c(OC)c2
CACTVS 3.385COc1ccccc1O[C@H](CO)[C@@H](O)c2ccc(O)c(OC)c2
Name:(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
ZINC: ZINC000016697968
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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