SEQ2FUN

BioLiP

PDB CCD ID: A1LYW
Number of entries in BioLiP: 3
Chemical formula: C48 H68 O4
InChI: InChI=1S/C48H68O4/c1-12-13-14-15-16-27-44(50)51-42-34-46(9,10)48(47(11,35-42)52-48)31-30-39(5)26-20-24-37(3)22-18-17-21-36(2)23-19-25-38(4)28-29-43-40(6)32-41(49)33-45(43,7)8/h16-31,41-42,49H,12-15,32-35H2,1-11H3/b18-17+,23-19+,24-20+,27-16-,29-28+,31-30+,36-21+,37-22+,38-25+,39-26+/t41-,42+,47+,48-/m1/s1
InChIKey: RYRZHZDRYZHUCF-CKQNEJSZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCC\C=C/C(=O)O[C@H]1CC(C)(C)[C@]2(O[C@@]2(C)C1)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C
OpenEye OEToolkits 2.0.7CCCCC/C=C\C(=O)O[C@@H]1C[C@]2([C@](O2)(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C[C@H](CC3(C)C)O)C)/C)/C)C
OpenEye OEToolkits 2.0.7CCCCCC=CC(=O)OC1CC(C2(C(C1)(O2)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC3=C(CC(CC3(C)C)O)C)C)C)(C)C
CACTVS 3.385CCCCCC=CC(=O)O[CH]1CC(C)(C)[C]2(O[C]2(C)C1)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC3=C(C)C[CH](O)CC3(C)C
Name:[(1~{S},3~{S},6~{R})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] (~{Z})-oct-2-enoate;
3-octenoyl-8'-s-cis-antheraxanthin 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).