SEQ2FUN

BioLiP

PDB CCD ID: A1ELD
Number of entries in BioLiP: 87
Chemical formula: C41 H56 O3
InChI: InChI=1S/C41H56O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,31,38,43H,28-30H2,1-10H3/b12-11+,19-13+,21-14+,23-16+,25-15-,27-26+,32-17+,33-18+,34-22-,35-20+,37-24-/t38-/m1/s1
InChIKey: DFOYVSCLGRVGJK-PCDZQMFBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C=CC=C(C)C=CCC(C)(C)OC)C=O)C)C
OpenEye OEToolkits 2.0.7CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C=C\C=C(\C)/C=C/CC(C)(C)OC)\C=O)/C)/C
CACTVS 3.385COC(C)(C)CC=CC(C)=CC=CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C
CACTVS 3.385COC(C)(C)C/C=C/C(C)=C\C=C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
Name:(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-2-[(1~{Z},3~{Z},5~{E})-8-methoxy-4,8-dimethyl-nona-1,3,5-trienyl]-6,11,15-trimethyl-17-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]heptadeca-2,4,6,8,10,12,14,16-octaenal
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).