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BioLiP

PDB CCD ID: A1AHK
Number of entries in BioLiP: 1
Chemical formula: C22 H18 F3 N5 O
InChI: InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)C1(CC1)c2ccc(CC(=O)Nc3ccn(Cc4ccc(cn4)C#N)n3)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)Nc2ccn(n2)Cc3ccc(cn3)C#N)C4(CC4)C(F)(F)F
ACDLabs 12.01FC(F)(F)C1(CC1)c1ccc(cc1)CC(=O)Nc1ccn(Cc2ncc(C#N)cc2)n1
Name:N-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide
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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