data_UJU
# 
_chem_comp.id                                    UJU 
_chem_comp.name                                  "5-ethyl-4-methyl-~{N}-[4-[(2~{S})-morpholin-2-yl]phenyl]-1~{H}-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Ralmitaront " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-07 
_chem_comp.pdbx_modified_date                    2023-11-10 
_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                        314.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UJU 
_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        8JLP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
UJU C1  C1  C 0 1 N N N N N N 105.452 82.759 117.220 7.466  -0.638 -1.098 C1  UJU 1  
UJU C2  C2  C 0 1 N N N N N N 104.508 81.594 117.291 6.981  -0.301 0.313  C2  UJU 2  
UJU C3  C3  C 0 1 Y N N N N N 104.943 80.425 116.470 5.558  0.192  0.251  C3  UJU 3  
UJU C4  C4  C 0 1 Y N N N N N 105.599 78.995 114.913 3.359  0.335  0.187  C4  UJU 4  
UJU C5  C5  C 0 1 N N N N N N 106.042 78.303 113.684 1.923  -0.009 0.160  C5  UJU 5  
UJU C7  C6  C 0 1 Y N N N N N 107.319 77.485 111.149 -1.327 1.438  0.556  C7  UJU 6  
UJU C8  C7  C 0 1 Y N N N N N 107.974 77.185 109.973 -2.662 1.116  0.415  C8  UJU 7  
UJU C9  C8  C 0 1 Y N N N N N 108.207 78.162 109.024 -3.033 0.002  -0.315 C9  UJU 8  
UJU C10 C9  C 0 1 N N S N N N 108.913 77.816 107.743 -4.491 -0.347 -0.467 C10 UJU 9  
UJU C11 C10 C 0 1 N N N N N N 109.459 79.026 107.007 -4.982 -1.055 0.799  C11 UJU 10 
UJU C12 C11 C 0 1 N N N N N N 110.334 77.214 105.678 -7.170 -0.073 0.476  C12 UJU 11 
UJU C13 C12 C 0 1 N N N N N N 110.490 76.306 106.870 -6.657 0.625  -0.786 C13 UJU 12 
UJU C14 C13 C 0 1 Y N N N N N 107.772 79.450 109.276 -2.069 -0.793 -0.907 C14 UJU 13 
UJU C15 C14 C 0 1 Y N N N N N 107.116 79.762 110.450 -0.731 -0.477 -0.769 C15 UJU 14 
UJU C16 C15 C 0 1 Y N N N N N 105.292 80.323 115.146 4.442  -0.574 0.249  C16 UJU 15 
UJU C17 C16 C 0 1 N N N N N N 105.306 81.476 114.196 4.369  -2.079 0.302  C17 UJU 16 
UJU C6  C17 C 0 1 Y N N N N N 106.888 78.777 111.395 -0.356 0.641  -0.036 C6  UJU 17 
UJU N1  N1  N 0 1 Y N N N N N 105.044 79.189 116.985 5.159  1.480  0.194  N1  UJU 18 
UJU N2  N2  N 0 1 Y N N N N N 105.446 78.300 116.051 3.876  1.547  0.151  N2  UJU 19 
UJU N3  N3  N 0 1 N N N N N N 106.216 79.089 112.598 0.997  0.968  0.100  N3  UJU 20 
UJU N4  N4  N 0 1 N N N N N N 110.505 78.621 106.063 -6.423 -1.323 0.677  N4  UJU 21 
UJU O1  O1  O 0 1 N N N N N N 106.238 77.093 113.689 1.577  -1.174 0.193  O1  UJU 22 
UJU O2  O2  O 0 1 N N N N N N 109.963 76.916 108.053 -5.250 0.849  -0.663 O2  UJU 23 
UJU H1  H1  H 0 1 N N N N N N 105.070 83.579 117.845 8.495  -0.994 -1.054 H1  UJU 24 
UJU H2  H2  H 0 1 N N N N N N 106.443 82.451 117.585 6.831  -1.414 -1.525 H2  UJU 25 
UJU H3  H3  H 0 1 N N N N N N 105.535 83.101 116.178 7.418  0.255  -1.722 H3  UJU 26 
UJU H4  H4  H 0 1 N N N N N N 103.521 81.923 116.933 7.029  -1.194 0.937  H4  UJU 27 
UJU H5  H5  H 0 1 N N N N N N 104.429 81.273 118.340 7.616  0.475  0.740  H5  UJU 28 
UJU H6  H6  H 0 1 N N N N N N 107.142 76.710 111.880 -1.038 2.311  1.123  H6  UJU 29 
UJU H7  H7  H 0 1 N N N N N N 108.309 76.174 109.792 -3.418 1.735  0.876  H7  UJU 30 
UJU H8  H8  H 0 1 N N N N N N 108.191 77.315 107.081 -4.621 -1.005 -1.326 H8  UJU 31 
UJU H9  H9  H 0 1 N N N N N N 109.882 79.733 107.736 -4.446 -1.996 0.921  H9  UJU 32 
UJU H10 H10 H 0 1 N N N N N N 108.642 79.514 106.455 -4.802 -0.418 1.665  H10 UJU 33 
UJU H11 H11 H 0 1 N N N N N N 109.330 77.077 105.251 -7.026 0.579  1.337  H11 UJU 34 
UJU H12 H12 H 0 1 N N N N N N 111.092 76.952 104.925 -8.231 -0.298 0.363  H12 UJU 35 
UJU H13 H13 H 0 1 N N N N N N 109.951 75.366 106.679 -6.851 -0.005 -1.654 H13 UJU 36 
UJU H14 H14 H 0 1 N N N N N N 111.558 76.092 107.021 -7.169 1.579  -0.907 H14 UJU 37 
UJU H15 H15 H 0 1 N N N N N N 107.948 80.224 108.543 -2.362 -1.663 -1.477 H15 UJU 38 
UJU H16 H16 H 0 1 N N N N N N 106.781 80.773 110.631 0.021  -1.099 -1.231 H16 UJU 39 
UJU H17 H17 H 0 1 N N N N N N 104.319 81.570 113.719 4.378  -2.479 -0.712 H17 UJU 40 
UJU H18 H18 H 0 1 N N N N N N 105.538 82.401 114.745 5.226  -2.465 0.853  H18 UJU 41 
UJU H19 H19 H 0 1 N N N N N N 106.072 81.306 113.425 3.449  -2.380 0.803  H19 UJU 42 
UJU H20 H20 H 0 1 N N N N N N 104.847 78.957 117.937 5.754  2.246  0.186  H20 UJU 43 
UJU H21 H21 H 0 1 N N N N N N 105.820 80.005 112.653 1.269  1.898  0.151  H21 UJU 44 
UJU H22 H22 H 0 1 N N N N N N 111.400 78.738 106.494 -6.766 -1.825 1.482  H22 UJU 45 
# 
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 
UJU C12 N4  SING N N 1  
UJU C12 C13 SING N N 2  
UJU N4  C11 SING N N 3  
UJU C13 O2  SING N N 4  
UJU C11 C10 SING N N 5  
UJU C10 O2  SING N N 6  
UJU C10 C9  SING N N 7  
UJU C9  C14 DOUB Y N 8  
UJU C9  C8  SING Y N 9  
UJU C14 C15 SING Y N 10 
UJU C8  C7  DOUB Y N 11 
UJU C15 C6  DOUB Y N 12 
UJU C7  C6  SING Y N 13 
UJU C6  N3  SING N N 14 
UJU N3  C5  SING N N 15 
UJU C5  O1  DOUB N N 16 
UJU C5  C4  SING N N 17 
UJU C17 C16 SING N N 18 
UJU C4  C16 SING Y N 19 
UJU C4  N2  DOUB Y N 20 
UJU C16 C3  DOUB Y N 21 
UJU N2  N1  SING Y N 22 
UJU C3  N1  SING Y N 23 
UJU C3  C2  SING N N 24 
UJU C1  C2  SING N N 25 
UJU C1  H1  SING N N 26 
UJU C1  H2  SING N N 27 
UJU C1  H3  SING N N 28 
UJU C2  H4  SING N N 29 
UJU C2  H5  SING N N 30 
UJU C7  H6  SING N N 31 
UJU C8  H7  SING N N 32 
UJU C10 H8  SING N N 33 
UJU C11 H9  SING N N 34 
UJU C11 H10 SING N N 35 
UJU C12 H11 SING N N 36 
UJU C12 H12 SING N N 37 
UJU C13 H13 SING N N 38 
UJU C13 H14 SING N N 39 
UJU C14 H15 SING N N 40 
UJU C15 H16 SING N N 41 
UJU C17 H17 SING N N 42 
UJU C17 H18 SING N N 43 
UJU C17 H19 SING N N 44 
UJU N1  H20 SING N N 45 
UJU N3  H21 SING N N 46 
UJU N4  H22 SING N N 47 
# 
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 
UJU InChI            InChI                1.06  "InChI=1S/C17H22N4O2/c1-3-14-11(2)16(21-20-14)17(22)19-13-6-4-12(5-7-13)15-10-18-8-9-23-15/h4-7,15,18H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1" 
UJU InChIKey         InChI                1.06  XHHXGKRFUPEPFM-OAHLLOKOSA-N                                                                                                                          
UJU SMILES_CANONICAL CACTVS               3.385 "CCc1[nH]nc(C(=O)Nc2ccc(cc2)[C@H]3CNCCO3)c1C"                                                                                                        
UJU SMILES           CACTVS               3.385 "CCc1[nH]nc(C(=O)Nc2ccc(cc2)[CH]3CNCCO3)c1C"                                                                                                         
UJU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(n[nH]1)C(=O)Nc2ccc(cc2)[C@H]3CNCCO3)C"                                                                                                      
UJU SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c(n[nH]1)C(=O)Nc2ccc(cc2)C3CNCCO3)C"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           UJU 
_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        "5-ethyl-4-methyl-~{N}-[4-[(2~{S})-morpholin-2-yl]phenyl]-1~{H}-pyrazole-3-carboxamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UJU 
_pdbx_chem_comp_synonyms.name         "Ralmitaront " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UJU "Create component" 2023-06-07 PDBJ 
UJU "Initial release"  2023-11-15 RCSB 
# 
