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BioLiP

PDB CCD ID: 1FI
Number of entries in BioLiP: 2
Chemical formula: C13 H11 F3 N4 O
InChI: InChI=1S/C13H11F3N4O/c14-13(15,16)9-4-2-1-3-8(9)7-20-12-10(11(17)21)18-5-6-19-12/h1-6H,7H2,(H2,17,21)(H,19,20)
InChIKey: RMLXGTUJQFYZEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2c(nccn2)C(=O)N)C(F)(F)F
CACTVS 3.385NC(=O)c1nccnc1NCc2ccccc2C(F)(F)F
Name:3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide
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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