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BioLiP

PDB CCD ID: YEI
Number of entries in BioLiP: 2
Chemical formula: C22 H19 N3 O3
InChI: InChI=1S/C22H19N3O3/c1-14-20(13-28-24-14)16-6-7-19-17(11-16)8-9-25(22(19)27)12-15-4-3-5-18(10-15)21(26)23-2/h3-11,13H,12H2,1-2H3,(H,23,26)
InChIKey: MESNOQPYPMFBSZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4conc4C)c1
OpenEye OEToolkits 2.0.7Cc1c(con1)c2ccc3c(c2)C=CN(C3=O)Cc4cccc(c4)C(=O)NC
Name:~{N}-methyl-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide
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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