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BioLiP Library

PDB CCD ID: W8E
Number of entries in BioLiP: 2
Chemical formula: C23 H30 O6
InChI: InChI=1S/C23H30O6/c1-4-27-20-13-16(8-9-19(20)26-3)22-18(14-25)17-11-15(7-6-10-24)12-21(28-5-2)23(17)29-22/h8-9,11-13,18,22,24-25H,4-7,10,14H2,1-3H3/t18-,22+/m0/s1
InChIKey: NWARZTAQZRDFKR-PGRDOPGGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1cc(ccc1OC)[C@H]2Oc3c(OCC)cc(CCCO)cc3[C@@H]2CO
OpenEye OEToolkits 2.0.7CCOc1cc(ccc1OC)C2C(c3cc(cc(c3O2)OCC)CCCO)CO
OpenEye OEToolkits 2.0.7CCOc1cc(ccc1OC)[C@@H]2[C@H](c3cc(cc(c3O2)OCC)CCCO)CO
CACTVS 3.385CCOc1cc(ccc1OC)[CH]2Oc3c(OCC)cc(CCCO)cc3[CH]2CO
Name:3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-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)(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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