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BioLiP

PDB CCD ID: 89L
Number of entries in BioLiP: 2
Chemical formula: C26 H27 N O5
InChI: InChI=1S/C26H27NO5/c1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b19-15+
InChIKey: WZFMWAHUFRLQRH-XDJHFCHBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CCOc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccco3)CCC(=O)O
OpenEye OEToolkits 2.0.6C/C(=C\COc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccco3)/CCC(=O)O
CACTVS 3.385CN(Cc1ccccc1OCC=C(C)CCC(O)=O)C(=O)c2ccc(cc2)c3occc3
CACTVS 3.385CN(Cc1ccccc1OC\C=C(C)\CCC(O)=O)C(=O)c2ccc(cc2)c3occc3
Name:(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
ChEMBL: CHEMBL3958704
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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