SEQ2FUN

BioLiP

PDB CCD ID: A1LYY
Number of entries in BioLiP: 3
Chemical formula: C40 H54 O5
InChI: InChI=1S/C40H54O5/c1-27(15-12-16-28(2)19-20-40-38(7,8)25-33(42)26-39(40,9)45-40)13-10-11-14-29(3)21-34-23-31(36(43)44-34)17-18-35-30(4)22-32(41)24-37(35,5)6/h10-16,19-23,32-33,35,41-42H,17-18,24-26H2,1-9H3/b11-10+,15-12+,20-19+,27-13+,28-16+,29-14+,34-21-/t32-,33-,35-,39+,40-/m0/s1
InChIKey: JVBLPSSXRSHBAY-OQINAPANSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC(CC(C1CCC2=CC(=CC(=CC=CC=C(C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C)C)OC2=O)(C)C)O
OpenEye OEToolkits 2.0.7CC1=C[C@@H](CC([C@H]1CCC2=C/C(=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C)/C)/OC2=O)(C)C)O
CACTVS 3.385CC(=CC=CC=C(C)C=C1OC(=O)C(=C1)CC[CH]2C(=C[CH](O)CC2(C)C)C)C=CC=C(C)C=C[C]34O[C]3(C)C[CH](O)CC4(C)C
CACTVS 3.385CC(=C/C=C/C=C(C)/C=C/1OC(=O)C(=C/1)CC[C@H]2C(=C[C@H](O)CC2(C)C)C)\C=C\C=C(C)\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C
Name:(5~{Z})-3-[2-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]ethyl]-5-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E})-2,7,11-trimethyl-13-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenylidene]furan-2-one;
Uriolide
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).