data_A1A51
# 
_chem_comp.id                                    A1A51 
_chem_comp.name                                  "ethyl 1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-10 
_chem_comp.pdbx_modified_date                    2024-12-27 
_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                        327.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A51 
_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        9DI6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A51 N15  N1  N 0 1 Y N N N N N 3.102  37.884 -6.105 -1.548 1.744  0.742  N15  A1A51 1  
A1A51 C16  C1  C 0 1 N N N N N N 3.496  39.271 -6.284 -0.978 2.673  1.721  C16  A1A51 2  
A1A51 C18  C2  C 0 1 Y N N N N N 3.246  35.752 -5.665 -2.861 0.315  -0.144 C18  A1A51 3  
A1A51 C19  C3  C 0 1 N N N N N N 3.818  34.392 -5.269 -3.993 -0.614 -0.327 C19  A1A51 4  
A1A51 C21  C4  C 0 1 N N N N N N 3.656  32.073 -5.646 -5.992 -1.696 0.403  C21  A1A51 5  
A1A51 C01  C5  C 0 1 N N N N N N 0.760  35.092 -6.109 -1.661 -0.023 -2.447 C01  A1A51 6  
A1A51 C02  C6  C 0 1 Y N N N N N 1.938  36.062 -6.022 -1.829 0.580  -1.076 C02  A1A51 7  
A1A51 C03  C7  C 0 1 Y N N N N N 1.895  37.411 -6.286 -1.025 1.489  -0.477 C03  A1A51 8  
A1A51 C04  C8  C 0 1 N N N N N N 0.670  38.204 -6.742 0.221  2.102  -1.061 C04  A1A51 9  
A1A51 C05  C9  C 0 1 Y N N N N N 0.141  39.181 -5.692 1.414  1.254  -0.702 C05  A1A51 10 
A1A51 C06  C10 C 0 1 Y N N N N N -0.136 38.786 -4.388 1.816  0.220  -1.534 C06  A1A51 11 
A1A51 C07  C11 C 0 1 Y N N N N N -0.629 39.742 -3.506 2.919  -0.534 -1.164 C07  A1A51 12 
A1A51 C08  C12 C 0 1 Y N N N N N -0.828 41.038 -3.956 3.576  -0.233 0.014  C08  A1A51 13 
A1A51 C09  C13 C 0 1 N N N N N N -1.370 42.109 -3.011 4.777  -1.045 0.426  C09  A1A51 14 
A1A51 C14  C14 C 0 1 Y N N N N N -0.095 40.494 -6.062 2.125  1.500  0.458  C14  A1A51 15 
A1A51 C22  C15 C 0 1 N N N N N N 2.840  30.884 -5.144 -6.920 -1.734 1.618  C22  A1A51 16 
A1A51 F10  F1  F 0 1 N N N N N N -1.100 41.776 -1.717 5.936  -0.465 -0.099 F10  A1A51 17 
A1A51 F11  F2  F 0 1 N N N N N N -2.721 42.215 -3.171 4.862  -1.076 1.822  F11  A1A51 18 
A1A51 F12  F3  F 0 1 N N N N N N -0.780 43.302 -3.311 4.646  -2.350 -0.062 F12  A1A51 19 
A1A51 N13  N2  N 0 1 Y N N N N N -0.562 41.377 -5.202 3.166  0.758  0.781  N13  A1A51 20 
A1A51 N17  N3  N 0 1 Y N N N N N 3.948  36.885 -5.716 -2.615 1.051  0.922  N17  A1A51 21 
A1A51 O20  O1  O 0 1 N N N N N N 3.005  33.252 -5.257 -4.906 -0.765 0.652  O20  A1A51 22 
A1A51 O23  O2  O 0 1 N N N N N N 4.969  34.313 -4.986 -4.102 -1.243 -1.361 O23  A1A51 23 
A1A51 H161 H1  H 0 0 N N N N N N 4.567  39.380 -6.059 -0.274 2.140  2.360  H161 A1A51 24 
A1A51 H163 H2  H 0 0 N N N N N N 3.307  39.574 -7.324 -0.458 3.477  1.199  H163 A1A51 25 
A1A51 H162 H3  H 0 0 N N N N N N 2.911  39.909 -5.605 -1.777 3.093  2.332  H162 A1A51 26 
A1A51 H211 H4  H 0 0 N N N N N N 3.732  32.035 -6.743 -5.584 -2.692 0.226  H211 A1A51 27 
A1A51 H212 H5  H 0 0 N N N N N N 4.664  32.043 -5.207 -6.554 -1.373 -0.474 H212 A1A51 28 
A1A51 H011 H6  H 0 0 N N N N N N 0.704  34.672 -7.124 -2.180 0.592  -3.181 H011 A1A51 29 
A1A51 H013 H7  H 0 0 N N N N N N 0.901  34.278 -5.383 -0.601 -0.069 -2.696 H013 A1A51 30 
A1A51 H012 H8  H 0 0 N N N N N N -0.174 35.628 -5.882 -2.080 -1.030 -2.455 H012 A1A51 31 
A1A51 H042 H9  H 0 0 N N N N N N 0.942  38.776 -7.642 0.126  2.156  -2.145 H042 A1A51 32 
A1A51 H041 H10 H 0 0 N N N N N N -0.132 37.492 -6.988 0.355  3.106  -0.658 H041 A1A51 33 
A1A51 H061 H11 H 0 0 N N N N N N 0.027  37.767 -4.069 1.283  0.007  -2.448 H061 A1A51 34 
A1A51 H071 H12 H 0 0 N N N N N N -0.854 39.478 -2.483 3.260  -1.347 -1.788 H071 A1A51 35 
A1A51 H141 H13 H 0 0 N N N N N N 0.108  40.801 -7.077 1.821  2.307  1.109  H141 A1A51 36 
A1A51 H221 H14 H 0 0 N N N N N N 3.335  29.948 -5.440 -6.359 -2.057 2.494  H221 A1A51 37 
A1A51 H222 H15 H 0 0 N N N N N N 2.764  30.928 -4.047 -7.328 -0.739 1.794  H222 A1A51 38 
A1A51 H223 H16 H 0 0 N N N N N N 1.832  30.920 -5.583 -7.736 -2.433 1.431  H223 A1A51 39 
# 
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 
A1A51 C04 C03  SING N N 1  
A1A51 C04 C05  SING N N 2  
A1A51 C03 N15  SING Y N 3  
A1A51 C03 C02  DOUB Y N 4  
A1A51 C16 N15  SING N N 5  
A1A51 C01 C02  SING N N 6  
A1A51 N15 N17  SING Y N 7  
A1A51 C14 C05  DOUB Y N 8  
A1A51 C14 N13  SING Y N 9  
A1A51 C02 C18  SING Y N 10 
A1A51 N17 C18  DOUB Y N 11 
A1A51 C05 C06  SING Y N 12 
A1A51 C18 C19  SING N N 13 
A1A51 C21 O20  SING N N 14 
A1A51 C21 C22  SING N N 15 
A1A51 C19 O20  SING N N 16 
A1A51 C19 O23  DOUB N N 17 
A1A51 N13 C08  DOUB Y N 18 
A1A51 C06 C07  DOUB Y N 19 
A1A51 C08 C07  SING Y N 20 
A1A51 C08 C09  SING N N 21 
A1A51 F12 C09  SING N N 22 
A1A51 F11 C09  SING N N 23 
A1A51 C09 F10  SING N N 24 
A1A51 C16 H161 SING N N 25 
A1A51 C16 H163 SING N N 26 
A1A51 C16 H162 SING N N 27 
A1A51 C21 H211 SING N N 28 
A1A51 C21 H212 SING N N 29 
A1A51 C01 H011 SING N N 30 
A1A51 C01 H013 SING N N 31 
A1A51 C01 H012 SING N N 32 
A1A51 C04 H042 SING N N 33 
A1A51 C04 H041 SING N N 34 
A1A51 C06 H061 SING N N 35 
A1A51 C07 H071 SING N N 36 
A1A51 C14 H141 SING N N 37 
A1A51 C22 H221 SING N N 38 
A1A51 C22 H222 SING N N 39 
A1A51 C22 H223 SING N N 40 
# 
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 
A1A51 SMILES           ACDLabs              14.52 "Cn1nc(C(=O)OCC)c(C)c1Cc1ccc(nc1)C(F)(F)F"                                                                     
A1A51 InChI            InChI                1.06  "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" 
A1A51 InChIKey         InChI                1.06  SAGNBFFNMIQFHV-UHFFFAOYSA-N                                                                                    
A1A51 SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)c1nn(C)c(Cc2ccc(nc2)C(F)(F)F)c1C"                                                                     
A1A51 SMILES           CACTVS               3.385 "CCOC(=O)c1nn(C)c(Cc2ccc(nc2)C(F)(F)F)c1C"                                                                     
A1A51 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1c(c(n(n1)C)Cc2ccc(nc2)C(F)(F)F)C"                                                                   
A1A51 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1c(c(n(n1)C)Cc2ccc(nc2)C(F)(F)F)C"                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A51 "SYSTEMATIC NAME" ACDLabs              14.52 "ethyl 1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxylate" 
A1A51 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3-carboxylate"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A51 "Create component" 2024-09-10 RCSB 
A1A51 "Initial release"  2025-01-01 RCSB 
# 
