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BioLiP

PDB CCD ID: YEW
Number of entries in BioLiP: 2
Chemical formula: C22 H20 N4 O2
InChI: InChI=1S/C22H20N4O2/c1-23-21(27)18-5-3-4-15(12-18)14-26-11-9-16-13-17(6-7-19(16)22(26)28)20-8-10-24-25(20)2/h3-13H,14H2,1-2H3,(H,23,27)
InChIKey: MWHJTNPZZGOHMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4ccnn4C
CACTVS 3.385CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4ccnn4C)c1
Name:~{N}-methyl-3-[[6-(2-methylpyrazol-3-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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