SEQ2FUN

BioLiP

PDB CCD ID: I61
Number of entries in BioLiP: 0
Chemical formula: C34 H44 O9
InChI: InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30-,33-,34-/m1/s1
InChIKey: FPZMKWNKHQRDMW-DIZHKUDKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCCOC(C)=O)C1=C(C)C[CH]2OC(=O)[C]3(C[C]45[CH](C)C[CH]6OC(=O)C(=C)[CH]6CC4=C(C)[CH]3[CH]5OC(C)=O)[CH]2[CH]1O
CACTVS 3.385C[C@H](CCCOC(C)=O)C1=C(C)C[C@@H]2OC(=O)[C@@]3(C[C@@]45[C@H](C)C[C@H]6OC(=O)C(=C)[C@@H]6CC4=C(C)[C@@H]3[C@H]5OC(C)=O)[C@@H]2[C@H]1O
ACDLabs 12.01CC(=O)OC1C2C(C)=C3CC4C(=C)C(=O)OC4CC(C)C31CC12C(=O)OC2CC(C)=C(C(O)C21)C(C)CCCOC(C)=O
OpenEye OEToolkits 2.0.7CC1CC2C(CC3=C(C4C(C13CC45C6C(CC(=C(C6O)C(C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H]2[C@@H](CC3=C([C@@H]4[C@H]([C@]13C[C@]45[C@H]6[C@H](CC(=C([C@@H]6O)[C@H](C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2
Name:Inulanolide A
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).