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BioLiP

PDB CCD ID: AY2
Number of entries in BioLiP: 4
Chemical formula: C25 H23 N3 O4
InChI: InChI=1S/C25H23N3O4/c1-4-31-23-8-7-17(16(2)29)15-21(23)18-12-19(22-9-10-28(3)27-22)14-20(13-18)26-25(30)24-6-5-11-32-24/h5-15H,4H2,1-3H3,(H,26,30)
InChIKey: JHSSJXJMVDONGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4ccn(n4)C)C(=O)C
CACTVS 3.385CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4ccn(C)n4)C(C)=O
Name:~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
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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