SEQ2FUN

BioLiP

PDB CCD ID: A1EB4
Number of entries in BioLiP: 13
Chemical formula: C54 H78 O7
InChI: InChI=1S/C54H78O7/c1-12-13-14-15-16-17-18-19-20-31-49(57)59-40-45(34-35-54-51(8,9)36-46(56)37-53(54,11)61-54)30-24-29-42(3)26-22-21-25-41(2)27-23-28-43(4)32-33-48-50(6,7)38-47(60-44(5)55)39-52(48,10)58/h21-30,32,46-47,56,58H,12-20,31,36-40H2,1-11H3/b22-21+,27-23+,29-24+,41-25+,42-26+,43-28+,45-30-/t33-,46-,47-,52+,53+,54-/m0/s1
InChIKey: ACBKTNCIIMHQPA-QPPVEKCASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCC(=O)OCC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[CH]=[C]=[C]1C(C)(C)C[CH](C[C]1(C)O)OC(C)=O)C#C[C]23O[C]2(C)C[CH](O)CC3(C)C
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)OC(=O)C)(C)C)C)C#CC23C(CC(CC2(O3)C)O)(C)C
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)OC(=O)C)(C)O)\C)/C#C[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C
CACTVS 3.385CCCCCCCCCCCC(=O)OC\C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[CH]=[C@]=[C]1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C#C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C
Name:[(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-17-[(4~{S},6~{R})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]-6,11,15-trimethyl-2-[2-[(1~{R},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]heptadeca-2,4,6,8,10,12,14,16-octaenyl] dodecanoate
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).