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BioLiP

PDB CCD ID: A1A51
Number of entries in BioLiP: 1
Chemical formula: C15 H16 F3 N3 O2
InChI: InChI=1S/C15H16F3N3O2/c1-4-23-14(22)13-9(2)11(21(3)20-13)7-10-5-6-12(19-8-10)15(16,17)18/h5-6,8H,4,7H2,1-3H3
InChIKey: SAGNBFFNMIQFHV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Cn1nc(C(=O)OCC)c(C)c1Cc1ccc(nc1)C(F)(F)F
OpenEye OEToolkits 2.0.7CCOC(=O)c1c(c(n(n1)C)Cc2ccc(nc2)C(F)(F)F)C
CACTVS 3.385CCOC(=O)c1nn(C)c(Cc2ccc(nc2)C(F)(F)F)c1C
Name:ethyl 1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxylate
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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