SEQ2FUN

BioLiP

PDB CCD ID: A1IK0
Number of entries in BioLiP: 1
Chemical formula: C23 H29 I O5
InChI: InChI=1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22-/m1/s1
InChIKey: UYFMSCHBODMWON-HBHIRWTLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H](COc1ccc(I)cc1)\C=C\[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C\C=C/CCCC(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1OC[C@@H](/C=C/[C@H]2[C@H]3CC[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O3)O)I
OpenEye OEToolkits 2.0.7c1cc(ccc1OCC(C=CC2C3CCC(C2CC=CCCCC(=O)O)O3)O)I
CACTVS 3.385O[CH](COc1ccc(I)cc1)C=C[CH]2[CH]3CC[CH](O3)[CH]2CC=CCCCC(O)=O
Name:(~{Z})-7-[(1~{S},2~{R},3~{R},4~{R})-3-[(~{E},3~{R})-4-(4-iodanylphenoxy)-3-oxidanyl-but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
ChEMBL: CHEMBL2113346
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).