SEQ2FUN

BioLiP

PDB CCD ID: 7FG
Number of entries in BioLiP: 2
Chemical formula: C27 H30 O3
InChI: InChI=1S/C27H30O3/c1-2-30-25(29)18-11-19-9-12-22(13-10-19)27(23-14-16-24(28)17-15-23)26-20-5-3-6-21(26)8-4-7-20/h9-18,20-21,28H,2-8H2,1H3/t20-,21+
InChIKey: RHVDRAUCYCKSOX-OYRHEFFESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1CCC\2CCCC1C/2=C(/c3ccc(\C=C\C(OCC)=O)cc3)c4ccc(cc4)O
OpenEye OEToolkits 2.0.6CCOC(=O)C=Cc1ccc(cc1)C(=C2C3CCCC2CCC3)c4ccc(cc4)O
CACTVS 3.385CCOC(=O)C=Cc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3CCC4
Name:ethyl 3-(4-{[(1s,5s)-bicyclo[3.3.1]nonan-9-ylidene](4-hydroxyphenyl)methyl}phenyl)prop-2-enoate
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).