SEQ2FUN

BioLiP

PDB CCD ID: EIB
Number of entries in BioLiP: 1
Chemical formula: C24 H32 O9
InChI: InChI=1S/C24H32O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,15,19-22,25H,7,9,11-12H2,1-5H3/b13-8+,14-10+,18-6-/t15-,19-,20+,21+,22-/m0/s1
InChIKey: OODVVMBLOMLDHK-QIQWNYEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C2C(CC(=CCC(C(=CC2OC1=O)C)OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C
CACTVS 3.385C[CH]1[CH]2[CH](CC(=CC[CH](OC(C)=O)C(=C[CH]2OC1=O)C)COC(C)=O)OC(=O)C(C)=CCO
CACTVS 3.385C[C@H]1[C@@H]2[C@@H](C\C(=C\C[C@H](OC(C)=O)/C(=C/[C@H]2OC1=O)C)COC(C)=O)OC(=O)/C(C)=C/CO
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H]2[C@@H](C/C(=C/C[C@@H](/C(=C/[C@H]2OC1=O)/C)OC(=O)C)/COC(=O)C)OC(=O)/C(=C/CO)/C
Name:[(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate;
Bound form of Eupalinolide B
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).