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BioLiP

PDB CCD ID: JNY
Number of entries in BioLiP: 1
Chemical formula: C8 H5 F3 N2 O
InChI: InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
InChIKey: IMPQPQKUDMOZHV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F
CACTVS 3.385CC1=CC(=C(C#N)C(=O)N1)C(F)(F)F
ACDLabs 12.01CC1=CC(C(F)(F)F)=C(C#N)C(N1)=O
Name:6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
ChEMBL: CHEMBL1338376
ZINC: ZINC000008648833
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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