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BioLiP

PDB CCD ID: TO2
Number of entries in BioLiP: 2
Chemical formula: C18 H22 O6
InChI: InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3/t17-,18+/m0/s1
InChIKey: IEWUCQVFAWBYOC-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c1ccc(cc1OC)C(O)C(Oc2ccccc2OC)CO)C
OpenEye OEToolkits 1.7.2COc1ccccc1O[C@@H](CO)[C@@H](c2ccc(c(c2)OC)OC)O
CACTVS 3.370COc1ccccc1O[CH](CO)[CH](O)c2ccc(OC)c(OC)c2
OpenEye OEToolkits 1.7.2COc1ccccc1OC(CO)C(c2ccc(c(c2)OC)OC)O
CACTVS 3.370COc1ccccc1O[C@@H](CO)[C@H](O)c2ccc(OC)c(OC)c2
Name:(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
ZINC: ZINC000000519737
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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