SEQ2FUN

BioLiP

PDB CCD ID: JDF
Number of entries in BioLiP: 1
Chemical formula: C26 H40 O8
InChI: InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,17(25)6-10-26(14,32)13-25)7-4-8-24(16,3)22(31)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30,32H,1,4-13H2,2-3H3/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
InChIKey: OQPOFZJZPYRNFF-CULFPKEHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](O)(CC[C@@H]23)C4)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O
CACTVS 3.385C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](O)(CC[CH]23)C4)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O
OpenEye OEToolkits 2.0.7C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
OpenEye OEToolkits 2.0.7CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
Name:steviol-19-o-glucoside
ZINC: ZINC000140302291
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).