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BioLiP

PDB CCD ID: W8O
Number of entries in BioLiP: 2
Chemical formula: C21 H26 O6
InChI: InChI=1S/C21H26O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h6-7,9-11,16,20,22-23H,4-5,8,12H2,1-3H3/t16-,20+/m0/s1
InChIKey: UVPCDEDIFJYIPT-OXJNMPFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)[CH]2Oc3c(OC)cc(CCCO)cc3[CH]2CO
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)[C@@H]2[C@H](c3cc(cc(c3O2)OC)CCCO)CO
CACTVS 3.385COc1ccc(cc1OC)[C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)C2C(c3cc(cc(c3O2)OC)CCCO)CO
Name:3-[(2~{S},3~{R})-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
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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