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BioLiP

PDB CCD ID: TAJ
Number of entries in BioLiP: 7
Chemical formula: C34 H46 O14
InChI: InChI=1S/C34H46O14/c1-11-10-34(43)32(7,33(8,42)29(41)48-34)21-18(11)31(6)19(24(21)40)17-20(26(44-12(2)35)28(31)46-14(4)37)30(5)15(22(38)23(17)39)9-16-25(47-16)27(30)45-13(3)36/h11,15-21,23-28,39-40,42-43H,9-10H2,1-8H3/t11-,15-,16+,17+,18+,19-,20-,21+,23-,24-,25+,26+,27+,28+,30+,31-,32+,33-,34+/m1/s1
InChIKey: LCGALHWJYVLUHN-KNRACXJJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C[C@@H]1C[C@]2([C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C)O
CACTVS 3.385C[CH]1C[C]2(O)OC(=O)[C](C)(O)[C]2(C)[CH]3[CH](O)[CH]4[CH]5[CH](O)C(=O)[CH]6C[CH]7O[CH]7[CH](OC(C)=O)[C]6(C)[CH]5[CH](OC(C)=O)[CH](OC(C)=O)[C]4(C)[CH]13
OpenEye OEToolkits 2.0.4CC1CC2(C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C)O
CACTVS 3.385C[C@@H]1C[C@]2(O)OC(=O)[C@@](C)(O)[C@]2(C)[C@@H]3[C@H](O)[C@H]4[C@@H]5[C@@H](O)C(=O)[C@H]6C[C@@H]7O[C@@H]7[C@H](OC(C)=O)[C@]6(C)[C@H]5[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]4(C)[C@@H]13
Name:taccalonolide AJ
ZINC: ZINC000584905692
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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