data_1FI
#

_chem_comp.id                                   1FI
_chem_comp.name                                 "3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H11 F3 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-09
_chem_comp.pdbx_modified_date                   2021-07-23
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       296.248
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1FI
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7OT2
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
1FI  N1   N1   N  0  1  Y  N  N  7.646  36.791  28.902  -4.138  -0.062   0.055  N1   1FI   1  
1FI  C2   C1   C  0  1  Y  N  N  6.311  36.924  28.902  -2.889   0.391   0.126  C2   1FI   2  
1FI  C3   C2   C  0  1  Y  N  N  5.481  35.958  29.484  -1.868  -0.275  -0.572  C3   1FI   3  
1FI  C11  C3   C  0  1  N  N  N  3.228  35.178  30.105   0.475  -0.438  -1.325  C11  1FI   4  
1FI  C12  C4   C  0  1  Y  N  N  2.343  34.422  29.138   1.794   0.245  -1.068  C12  1FI   5  
1FI  C13  C5   C  0  1  Y  N  N  1.477  33.418  29.600   2.533  -0.079   0.054  C13  1FI   6  
1FI  C14  C6   C  0  1  Y  N  N  0.725  32.683  28.700   3.742   0.548   0.290  C14  1FI   7  
1FI  C15  C7   C  0  1  Y  N  N  0.812  32.932  27.340   4.212   1.498  -0.596  C15  1FI   8  
1FI  C16  C8   C  0  1  Y  N  N  1.635  33.931  26.874   3.474   1.822  -1.719  C16  1FI   9  
1FI  C17  C9   C  0  1  Y  N  N  2.394  34.672  27.763   2.267   1.191  -1.958  C17  1FI  10  
1FI  C18  C10  C  0  1  N  N  N  1.357  33.137  31.077   2.019  -1.115   1.021  C18  1FI  11  
1FI  C5   C11  C  0  1  Y  N  N  7.310  34.722  30.034  -3.403  -1.788  -1.355  C5   1FI  12  
1FI  C6   C12  C  0  1  Y  N  N  8.131  35.679  29.470  -4.412  -1.130  -0.666  C6   1FI  13  
1FI  C7   C13  C  0  1  N  N  N  5.807  38.155  28.191  -2.578   1.588   0.934  C7   1FI  14  
1FI  F19  F1   F  0  1  N  N  N  2.493  32.693  31.615   0.786  -0.702   1.536  F19  1FI  15  
1FI  F20  F2   F  0  1  N  N  N  0.977  34.205  31.783   1.862  -2.336   0.356  F20  1FI  16  
1FI  F21  F3   F  0  1  N  N  N  0.457  32.194  31.338   2.934  -1.269   2.069  F21  1FI  17  
1FI  N10  N2   N  0  1  N  N  N  4.147  36.132  29.501  -0.566   0.186  -0.505  N10  1FI  18  
1FI  N4   N3   N  0  1  Y  N  N  5.975  34.846  30.052  -2.159  -1.350  -1.295  N4   1FI  19  
1FI  N9   N4   N  0  1  N  N  N  6.688  38.782  27.414  -3.574   2.289   1.511  N9   1FI  20  
1FI  O8   O1   O  0  1  N  N  N  4.639  38.530  28.326  -1.424   1.941   1.078  O8   1FI  21  
1FI  H1   H1   H  0  1  N  N  N  2.577  35.728  30.800   0.215  -0.340  -2.379  H1   1FI  22  
1FI  H2   H2   H  0  1  N  N  N  3.824  34.442  30.665   0.556  -1.494  -1.068  H2   1FI  23  
1FI  H3   H3   H  0  1  N  N  N  0.065  31.909  29.061   4.319   0.295   1.168  H3   1FI  24  
1FI  H4   H4   H  0  1  N  N  N  0.233  32.341  26.645   5.157   1.988  -0.412  H4   1FI  25  
1FI  H5   H5   H  0  1  N  N  N  1.689  34.137  25.815   3.841   2.565  -2.411  H5   1FI  26  
1FI  H6   H6   H  0  1  N  N  N  3.036  35.456  27.389   1.690   1.444  -2.835  H6   1FI  27  
1FI  H7   H7   H  0  1  N  N  N  7.758  33.844  30.475  -3.637  -2.662  -1.944  H7   1FI  28  
1FI  H8   H8   H  0  1  N  N  N  9.200  35.526  29.488  -5.427  -1.495  -0.721  H8   1FI  29  
1FI  H9   H9   H  0  1  N  N  N  3.989  37.001  29.970  -0.342   0.923   0.085  H9   1FI  30  
1FI  H10  H10  H  0  1  N  N  N  6.414  39.598  26.905  -3.370   3.075   2.041  H10  1FI  31  
1FI  H11  H11  H  0  1  N  N  N  7.624  38.437  27.339  -4.495   2.007   1.396  H11  1FI  32  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
1FI  C16  C15  DOUB  Y  N   1  
1FI  C16  C17  SING  Y  N   2  
1FI  C15  C14  SING  Y  N   3  
1FI  N9   C7   SING  N  N   4  
1FI  C17  C12  DOUB  Y  N   5  
1FI  C7   O8   DOUB  N  N   6  
1FI  C7   C2   SING  N  N   7  
1FI  C14  C13  DOUB  Y  N   8  
1FI  C2   N1   DOUB  Y  N   9  
1FI  C2   C3   SING  Y  N  10  
1FI  N1   C6   SING  Y  N  11  
1FI  C12  C13  SING  Y  N  12  
1FI  C12  C11  SING  N  N  13  
1FI  C6   C5   DOUB  Y  N  14  
1FI  C3   N10  SING  N  N  15  
1FI  C3   N4   DOUB  Y  N  16  
1FI  N10  C11  SING  N  N  17  
1FI  C13  C18  SING  N  N  18  
1FI  C5   N4   SING  Y  N  19  
1FI  C18  F21  SING  N  N  20  
1FI  C18  F19  SING  N  N  21  
1FI  C18  F20  SING  N  N  22  
1FI  C11  H1   SING  N  N  23  
1FI  C11  H2   SING  N  N  24  
1FI  C14  H3   SING  N  N  25  
1FI  C15  H4   SING  N  N  26  
1FI  C16  H5   SING  N  N  27  
1FI  C17  H6   SING  N  N  28  
1FI  C5   H7   SING  N  N  29  
1FI  C6   H8   SING  N  N  30  
1FI  N10  H9   SING  N  N  31  
1FI  N9   H10  SING  N  N  32  
1FI  N9   H11  SING  N  N  33  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
1FI  InChI             InChI                 1.03   "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)"  
1FI  InChIKey          InChI                 1.03   RMLXGTUJQFYZEY-UHFFFAOYSA-N  
1FI  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)c1nccnc1NCc2ccccc2C(F)(F)F"  
1FI  SMILES            CACTVS                3.385  "NC(=O)c1nccnc1NCc2ccccc2C(F)(F)F"  
1FI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)CNc2c(nccn2)C(=O)N)C(F)(F)F"  
1FI  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)CNc2c(nccn2)C(=O)N)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          1FI
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1FI  "Create component"  2021-06-09  PDBE  
1FI  "Initial release"   2021-07-28  RCSB  
##
