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BioLiP

PDB CCD ID: 8L6
Number of entries in BioLiP: 12
Chemical formula: C30 H42 O9
InChI: InChI=1S/C30H42O9/c1-16-13-22(38-24(33)17(16)2)26(5,34)30(36)12-11-28(35)20-14-23-29(39-23)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-37-18(3)31/h19-20,22-23,34-36H,6-15H2,1-5H3/t19-,20+,22-,23+,25-,26-,27+,28+,29+,30+/m0/s1
InChIKey: PLMVDZBEQUQDAZ-NWMHWCAESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C(=O)O[C@@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)CCC6)C)O5)COC(=O)C)O)O)O)C
OpenEye OEToolkits 2.0.7CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)CCC6)C)O5)COC(=O)C)O)O)O)C
CACTVS 3.385CC(=O)OC[C]12CC[CH]3[CH](C[CH]4O[C]45CCCC(=O)[C]35C)[C]1(O)CC[C]2(O)[C](C)(O)[CH]6CC(=C(C)C(=O)O6)C
CACTVS 3.385CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@@H]6CC(=C(C)C(=O)O6)C
ACDLabs 12.01CC=1CC(OC(=O)C=1C)C(C)(O)C1(O)CCC2(O)C3CC4OC44CCCC(=O)C4(C)C3CCC12COC(C)=O
Name:Physachenolide C
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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