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BioLiP

PDB CCD ID: DX0
Number of entries in BioLiP: 1
Chemical formula: C26 H40 O8
InChI: InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16-,17-,18-,19+,20-,21+,23+,24+,25+,26-/m0/s1
InChIKey: QSIDJGUAAUSPMG-BNVBOWSRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)O
CACTVS 3.385C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(O)=O
CACTVS 3.385C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)(C)C(=O)O
Name:Steviolmonoside
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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