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BioLiP

PDB CCD ID: YEA
Number of entries in BioLiP: 2
Chemical formula: C22 H16 F4 N4 O2
InChI: InChI=1S/C22H16F4N4O2/c1-27-20(31)15-6-12(7-16(23)9-15)11-30-5-4-14-8-13(2-3-17(14)21(30)32)18-10-28-29-19(18)22(24,25)26/h2-10H,11H2,1H3,(H,27,31)(H,28,29)
InChIKey: OCMZUTUUYBFIFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(c1)F)CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F
CACTVS 3.385CNC(=O)c1cc(F)cc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1
Name:3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]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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