data_A1EGA
# 
_chem_comp.id                                    A1EGA 
_chem_comp.name                                  "2-methyl-~{N}-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 F3 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        416.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGA 
_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        9KNV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EGA C13 C1  C 0 1 N N N N N N 159.001 163.543 144.067 5.799  -0.455 1.354  C13 A1EGA 1  
A1EGA C15 C2  C 0 1 N N N N N N 160.211 164.168 144.745 5.273  0.398  2.512  C15 A1EGA 2  
A1EGA C17 C3  C 0 1 Y N N N N N 159.647 161.226 141.159 2.928  -0.348 -0.823 C17 A1EGA 3  
A1EGA C20 C4  C 0 1 Y N N N N N 160.668 162.436 139.083 0.938  0.933  -1.187 C20 A1EGA 4  
A1EGA C21 C5  C 0 1 Y N N N N N 161.614 160.086 139.851 0.871  -1.033 0.194  C21 A1EGA 5  
A1EGA C22 C6  C 0 1 Y N N N N N 161.622 161.270 138.893 0.226  0.052  -0.383 C22 A1EGA 6  
A1EGA C24 C7  C 0 1 N N N N N N 163.895 161.566 138.307 -1.923 -0.778 0.207  C24 A1EGA 7  
A1EGA C26 C8  C 0 1 Y N N N N N 167.288 161.973 137.109 -5.446 0.171  0.091  C26 A1EGA 8  
A1EGA C28 C9  C 0 1 N N N N N N 168.772 162.038 137.390 -6.635 1.057  -0.177 C28 A1EGA 9  
A1EGA C12 C10 C 0 1 N N N N N N 159.669 161.353 145.053 5.868  1.610  -0.104 C12 A1EGA 10 
A1EGA C14 C11 C 0 1 N N N N N N 160.885 162.041 145.653 5.342  2.439  1.071  C14 A1EGA 11 
A1EGA C16 C12 C 0 1 N N N N N N 160.624 163.437 145.924 5.824  1.820  2.385  C16 A1EGA 12 
A1EGA C18 C13 C 0 1 Y N N N N N 159.665 162.415 140.222 2.287  0.731  -1.404 C18 A1EGA 13 
A1EGA C19 C14 C 0 1 Y N N N N N 160.614 160.064 140.994 2.220  -1.230 -0.027 C19 A1EGA 14 
A1EGA C23 C15 C 0 1 Y N N N N N 165.145 161.752 137.476 -3.385 -0.614 0.252  C23 A1EGA 15 
A1EGA C25 C16 C 0 1 Y N N N N N 166.364 161.763 138.064 -4.108 0.498  -0.143 C25 A1EGA 16 
A1EGA C27 C17 C 0 1 N N N N N N 164.272 162.059 135.173 -3.980 -2.861 1.209  C27 A1EGA 17 
A1EGA F02 F1  F 0 1 N N N N N N 168.967 161.812 138.716 -7.096 0.839  -1.480 F02 A1EGA 18 
A1EGA F03 F2  F 0 1 N N N N N N 169.411 161.092 136.656 -7.654 0.758  0.734  F03 A1EGA 19 
A1EGA F04 F3  F 0 1 N N N N N N 169.238 163.274 137.073 -6.261 2.397  -0.033 F04 A1EGA 20 
A1EGA N08 N1  N 0 1 N N N N N N 159.201 162.061 143.793 5.465  0.210  0.087  N08 A1EGA 21 
A1EGA N09 N2  N 0 1 N N N N N N 162.564 161.363 137.807 -1.140 0.255  -0.161 N09 A1EGA 22 
A1EGA N10 N3  N 0 1 Y N N N N N 165.303 161.977 136.181 -4.299 -1.527 0.694  N10 A1EGA 23 
A1EGA N11 N4  N 0 1 Y N N N N N 166.662 162.105 135.948 -5.483 -1.038 0.588  N11 A1EGA 24 
A1EGA O05 O1  O 0 1 N N N N N N 157.218 161.884 142.068 4.891  -1.986 -0.883 O05 A1EGA 25 
A1EGA O06 O2  O 0 1 N N N N N N 158.011 159.912 142.876 4.958  0.056  -2.323 O06 A1EGA 26 
A1EGA O07 O3  O 0 1 N N N N N N 164.028 161.619 139.476 -1.422 -1.847 0.501  O07 A1EGA 27 
A1EGA S01 S1  S 0 1 N N N N N N 158.456 161.248 142.501 4.649  -0.603 -1.103 S01 A1EGA 28 
A1EGA H1  H1  H 0 1 N N N N N N 158.823 164.059 143.112 6.881  -0.558 1.438  H1  A1EGA 29 
A1EGA H2  H2  H 0 1 N N N N N N 158.125 163.668 144.720 5.335  -1.441 1.385  H2  A1EGA 30 
A1EGA H3  H3  H 0 1 N N N N N N 161.047 164.185 144.030 4.184  0.425  2.479  H3  A1EGA 31 
A1EGA H4  H4  H 0 1 N N N N N N 159.958 165.198 145.039 5.598  -0.035 3.459  H4  A1EGA 32 
A1EGA H5  H5  H 0 1 N N N N N N 160.703 163.279 138.409 0.438  1.776  -1.641 H5  A1EGA 33 
A1EGA H6  H6  H 0 1 N N N N N N 162.311 159.272 139.719 0.319  -1.723 0.816  H6  A1EGA 34 
A1EGA H7  H7  H 0 1 N N N N N N 158.853 161.358 145.791 5.448  1.987  -1.036 H7  A1EGA 35 
A1EGA H8  H8  H 0 1 N N N N N N 159.931 160.314 144.804 6.956  1.677  -0.140 H8  A1EGA 36 
A1EGA H9  H9  H 0 1 N N N N N N 161.152 161.538 146.594 5.715  3.460  0.992  H9  A1EGA 37 
A1EGA H10 H10 H 0 1 N N N N N N 161.724 161.965 144.946 4.252  2.447  1.051  H10 A1EGA 38 
A1EGA H11 H11 H 0 1 N N N N N N 161.542 163.896 146.319 5.471  2.422  3.222  H11 A1EGA 39 
A1EGA H12 H12 H 0 1 N N N N N N 159.826 163.506 146.678 6.913  1.789  2.393  H12 A1EGA 40 
A1EGA H13 H13 H 0 1 N N N N N N 158.976 163.235 140.362 2.841  1.416  -2.028 H13 A1EGA 41 
A1EGA H14 H14 H 0 1 N N N N N N 160.590 159.232 141.682 2.723  -2.074 0.422  H14 A1EGA 42 
A1EGA H15 H15 H 0 1 N N N N N N 166.561 161.627 139.117 -3.721 1.423  -0.545 H15 A1EGA 43 
A1EGA H16 H16 H 0 1 N N N N N N 164.733 162.239 134.190 -3.718 -2.789 2.265  H16 A1EGA 44 
A1EGA H17 H17 H 0 1 N N N N N N 163.709 161.114 135.146 -4.846 -3.512 1.093  H17 A1EGA 45 
A1EGA H18 H18 H 0 1 N N N N N N 163.588 162.886 135.414 -3.138 -3.273 0.654  H18 A1EGA 46 
A1EGA H19 H19 H 0 1 N N N N N N 162.324 161.296 136.839 -1.523 1.139  -0.271 H19 A1EGA 47 
# 
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 
A1EGA C27 N10 SING N N 1  
A1EGA N11 N10 SING Y N 2  
A1EGA N11 C26 DOUB Y N 3  
A1EGA N10 C23 SING Y N 4  
A1EGA F03 C28 SING N N 5  
A1EGA F04 C28 SING N N 6  
A1EGA C26 C28 SING N N 7  
A1EGA C26 C25 SING Y N 8  
A1EGA C28 F02 SING N N 9  
A1EGA C23 C25 DOUB Y N 10 
A1EGA C23 C24 SING N N 11 
A1EGA N09 C24 SING N N 12 
A1EGA N09 C22 SING N N 13 
A1EGA C24 O07 DOUB N N 14 
A1EGA C22 C20 DOUB Y N 15 
A1EGA C22 C21 SING Y N 16 
A1EGA C20 C18 SING Y N 17 
A1EGA C21 C19 DOUB Y N 18 
A1EGA C18 C17 DOUB Y N 19 
A1EGA C19 C17 SING Y N 20 
A1EGA C17 S01 SING N N 21 
A1EGA O05 S01 DOUB N N 22 
A1EGA S01 O06 DOUB N N 23 
A1EGA S01 N08 SING N N 24 
A1EGA N08 C13 SING N N 25 
A1EGA N08 C12 SING N N 26 
A1EGA C13 C15 SING N N 27 
A1EGA C15 C16 SING N N 28 
A1EGA C12 C14 SING N N 29 
A1EGA C14 C16 SING N N 30 
A1EGA C13 H1  SING N N 31 
A1EGA C13 H2  SING N N 32 
A1EGA C15 H3  SING N N 33 
A1EGA C15 H4  SING N N 34 
A1EGA C20 H5  SING N N 35 
A1EGA C21 H6  SING N N 36 
A1EGA C12 H7  SING N N 37 
A1EGA C12 H8  SING N N 38 
A1EGA C14 H9  SING N N 39 
A1EGA C14 H10 SING N N 40 
A1EGA C16 H11 SING N N 41 
A1EGA C16 H12 SING N N 42 
A1EGA C18 H13 SING N N 43 
A1EGA C19 H14 SING N N 44 
A1EGA C25 H15 SING N N 45 
A1EGA C27 H16 SING N N 46 
A1EGA C27 H17 SING N N 47 
A1EGA C27 H18 SING N N 48 
A1EGA N09 H19 SING N N 49 
# 
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 
A1EGA InChI            InChI                1.06  "InChI=1S/C17H19F3N4O3S/c1-23-14(11-15(22-23)17(18,19)20)16(25)21-12-5-7-13(8-6-12)28(26,27)24-9-3-2-4-10-24/h5-8,11H,2-4,9-10H2,1H3,(H,21,25)" 
A1EGA InChIKey         InChI                1.06  OJDLQNVQEAZKSL-UHFFFAOYSA-N                                                                                                                     
A1EGA SMILES_CANONICAL CACTVS               3.385 "Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCCC3)C(F)(F)F"                                                                                         
A1EGA SMILES           CACTVS               3.385 "Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCCC3)C(F)(F)F"                                                                                         
A1EGA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3"                                                                                         
A1EGA SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EGA 
_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        "2-methyl-~{N}-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-3-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 
A1EGA "Create component" 2024-11-22 PDBC 
A1EGA "Initial release"  2025-07-16 RCSB 
# 
