SEQ2FUN

BioLiP

PDB CCD ID: U46
Number of entries in BioLiP: 1
Chemical formula: C21 H34 O4
InChI: InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18+,19-,20-/m1/s1
InChIKey: LQANGKSBLPMBTJ-ZESXDWFFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O
CACTVS 3.341CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1CC=CCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@H](\C=C\[C@H]1[C@H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)CO2)O
CACTVS 3.341CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O
ACDLabs 10.04O=C(O)CCC\C=C/CC2C(/C=C/C(O)CCCCC)C1OCC2C1
Name:(5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPT-5-YL}HEPT-5-ENOIC ACID;
9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2
ZINC: ZINC000043772225
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).