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BioLiP Library

PDB CCD ID: 89O
Number of entries in BioLiP: 2
Chemical formula: C21 H20 O8
InChI: InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1
InChIKey: YVCVYCSAAZQOJI-JHQYFNNDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O)OCO4
CACTVS 3.385COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O)c4cc5OCOc5cc24
OpenEye OEToolkits 2.0.6COc1cc(cc(c1O)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)O)OCO4
CACTVS 3.385COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc24
Name:(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
ChEMBL: CHEMBL31929
ZINC: ZINC000005670074
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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