SEQ2FUN

BioLiP

PDB CCD ID: A1L1G
Number of entries in BioLiP: 65
Chemical formula: C40 H56 O5
InChI: InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3/b11-10+,16-12+,18-13+,23-22+,29-14+,30-15+,31-17+,32-19-/t21-,33+,34+,38-,39-,40+/m1/s1
InChIKey: OWWSPDNLRSCPIS-XZHZJERWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=C/C=C/C=C(C)/C=C/C=C(CO)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=C\C=C(C)\[CH]=[C@@]=[C]3C(C)(C)C[C@H](O)C[C@@]3(C)O
OpenEye OEToolkits 2.0.7CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C
OpenEye OEToolkits 2.0.7C/C(=C\C=C\C=C(/C)\C=C\C=C(/CO)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O)(C)O
CACTVS 3.385CC(=CC=CC=C(C)C=CC=C(CO)C=C[C]12O[C]1(C)C[CH](O)CC2(C)C)C=CC=C(C)[CH]=[C]=[C]3C(C)(C)C[CH](O)C[C]3(C)O
Name:(1~{R},3~{S})-6-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{Z},17~{E})-16-(hydroxymethyl)-3,7,12-trimethyl-18-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol
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).