SEQ2FUN

BioLiP

PDB CCD ID: A1LYX
Number of entries in BioLiP: 3
Chemical formula: C40 H56 O3
InChI: InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-20,22,25,28,35-36,38,42-43H,21,23-24,26-27H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19-/t35-,36+,38+/m1/s1
InChIKey: FJWGLEVADWWUFR-NJTXIUSISA-N
SMILES:
SoftwareSMILES
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(/CC[C@H]2C(=C[C@@H](CC2(C)C)O)C)\C=O)/C)/C
CACTVS 3.385CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/CC[C@H]2C(=C[C@H](O)CC2(C)C)C)C=O)C(C)(C)C[C@H](O)C1
OpenEye OEToolkits 2.0.7CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(CCC2C(=CC(CC2(C)C)O)C)C=O)C)C
CACTVS 3.385CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(CC[CH]2C(=C[CH](O)CC2(C)C)C)C=O)C(C)(C)C[CH](O)C1
Name:(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-6,11,15-trimethyl-17-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-2-[2-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]ethyl]heptadeca-2,4,6,8,10,12,14,16-octaenal;
Micromonal
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).