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BioLiP

PDB CCD ID: KZO
Number of entries in BioLiP: 2
Chemical formula: C41 H68 O14
InChI: InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33+,34-,37-,38+,39-,40+,41-/m1/s1
InChIKey: QMNWISYXSJWHRY-RDWDXCDVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C
OpenEye OEToolkits 2.0.7C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@H]([C@@H]2[C@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O
CACTVS 3.385CC(C)(O)[CH]1CC[C](C)(O1)[CH]2[CH](O)C[C]3(C)[CH]4C[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]6C(C)(C)[CH](CC[C]67C[C]47CC[C]23C)O[CH]8OC[CH](O)[CH](O)[CH]8O
CACTVS 3.385CC(C)(O)[C@H]1CC[C@@](C)(O1)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]6C(C)(C)[C@H](CC[C@@]67C[C@@]47CC[C@]23C)O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O
Name:Astragaloside IV
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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