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BioLiP

PDB CCD ID: W5W
Number of entries in BioLiP: 1
Chemical formula: C18 H20 O7
InChI: InChI=1S/C18H20O7/c1-7-6-10(19)8(2)13-11(7)17(22)25-14-9(3)12(20)15(21)18(4,23-5)16(14)24-13/h6,15-16,19,21H,1-5H3/t15-,16+,18+/m1/s1
InChIKey: KMXWTZIYEQGIFH-RYRKJORJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@@]1(C)[C@H](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@H]12)C
OpenEye OEToolkits 2.0.7Cc1cc(c(c2c1C(=O)OC3=C(C(=O)C(C(C3O2)(C)OC)O)C)C)O
CACTVS 3.385CO[C]1(C)[CH](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c(C)c3O[CH]12)C
OpenEye OEToolkits 2.0.7Cc1cc(c(c2c1C(=O)OC3=C(C(=O)[C@H]([C@]([C@H]3O2)(C)OC)O)C)C)O
Name:(1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
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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