data_A1JDQ
# 
_chem_comp.id                                    A1JDQ 
_chem_comp.name                                  "~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-20 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        396.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JDQ 
_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        9R9K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JDQ C1  C1  C 0 1 N N N N N N -48.585 -13.405 -1.614  8.659  -1.253 0.116  C1  A1JDQ 1  
A1JDQ C2  C2  C 0 1 Y N N N N N -48.778 -12.077 -0.983  7.400  -0.424 0.092  C2  A1JDQ 2  
A1JDQ C3  C3  C 0 1 Y N N N N N -48.178 -10.959 -1.540  6.173  -1.052 0.057  C3  A1JDQ 3  
A1JDQ C8  C4  C 0 1 Y N N N N N -47.777 -8.559  -1.506  3.673  -0.900 -0.002 C8  A1JDQ 4  
A1JDQ C10 C5  C 0 1 Y N N N N N -47.271 -6.473  -1.681  2.102  -2.402 -0.050 C10 A1JDQ 5  
A1JDQ C11 C6  C 0 1 Y N N N N N -46.693 -7.184  -2.700  1.531  -1.164 -0.052 C11 A1JDQ 6  
A1JDQ C13 C7  C 0 1 N N N N N N -45.831 -6.677  -3.740  0.086  -0.869 -0.080 C13 A1JDQ 7  
A1JDQ C16 C8  C 0 1 Y N N N N N -44.258 -7.599  -5.345  -1.715 0.691  -0.102 C16 A1JDQ 8  
A1JDQ N18 N1  N 0 1 Y N N N N N -42.910 -7.034  -6.932  -3.892 0.512  -0.149 N18 A1JDQ 9  
A1JDQ C20 C9  C 0 1 Y N N N N N -43.550 -8.705  -5.828  -2.331 1.969  -0.101 C20 A1JDQ 10 
A1JDQ C21 C10 C 0 1 N N N N N N -43.684 -10.050 -5.346  -1.643 3.274  -0.072 C21 A1JDQ 11 
A1JDQ N23 N2  N 0 1 N N N N N N -42.701 -10.893 -5.779  -2.362 4.414  -0.075 N23 A1JDQ 12 
A1JDQ C24 C11 C 0 1 N N N N N N -42.159 -6.380  -8.006  -5.237 -0.068 -0.184 C24 A1JDQ 13 
A1JDQ C4  C12 C 0 1 Y N N N N N -48.373 -9.726  -0.921  5.011  -0.271 0.035  C4  A1JDQ 14 
A1JDQ C5  C13 C 0 1 Y N N N N N -49.156 -9.650  0.225   5.152  1.121  0.049  C5  A1JDQ 15 
A1JDQ C6  C14 C 0 1 Y N N N N N -49.728 -10.827 0.700   6.420  1.665  0.084  C6  A1JDQ 16 
A1JDQ N7  N3  N 0 1 Y N N N N N -49.562 -12.036 0.120   7.488  0.892  0.109  N7  A1JDQ 17 
A1JDQ O9  O1  O 0 1 Y N N N N N -47.981 -7.349  -0.918  3.431  -2.223 -0.017 O9  A1JDQ 18 
A1JDQ N12 N4  N 0 1 Y N N N N N -47.023 -8.514  -2.572  2.533  -0.258 -0.020 N12 A1JDQ 19 
A1JDQ O14 O2  O 0 1 N N N N N N -45.677 -5.497  -4.021  -0.720 -1.779 -0.108 O14 A1JDQ 20 
A1JDQ N15 N5  N 0 1 N N N N N N -45.181 -7.714  -4.333  -0.340 0.410  -0.076 N15 A1JDQ 21 
A1JDQ C17 C15 C 0 1 Y N N N N N -43.841 -6.514  -6.083  -2.738 -0.204 -0.129 C17 A1JDQ 22 
A1JDQ N19 N6  N 0 1 Y N N N N N -42.717 -8.358  -6.808  -3.634 1.770  -0.132 N19 A1JDQ 23 
A1JDQ O22 O3  O 0 1 N N N N N N -44.611 -10.386 -4.629  -0.429 3.320  -0.045 O22 A1JDQ 24 
A1JDQ C25 C16 C 0 1 N N N N N N -41.815 -4.892  -7.850  -5.690 -0.399 1.241  C25 A1JDQ 25 
A1JDQ C26 C17 C 0 1 N N N N N N -40.823 -4.553  -8.972  -7.062 -1.076 1.188  C26 A1JDQ 26 
A1JDQ O27 O4  O 0 1 N N N N N N -41.420 -4.860  -10.238 -6.982 -2.249 0.375  O27 A1JDQ 27 
A1JDQ C28 C18 C 0 1 N N N N N N -41.795 -6.227  -10.464 -6.609 -1.995 -0.981 C28 A1JDQ 28 
A1JDQ C29 C19 C 0 1 N N N N N N -42.774 -6.689  -9.381  -5.219 -1.355 -1.014 C29 A1JDQ 29 
A1JDQ H1  H1  H 0 1 N N N N N N -49.141 -14.166 -1.047  8.934  -1.465 1.149  H1  A1JDQ 30 
A1JDQ H2  H2  H 0 1 N N N N N N -48.956 -13.376 -2.649  8.487  -2.191 -0.413 H2  A1JDQ 31 
A1JDQ H3  H3  H 0 1 N N N N N N -47.515 -13.658 -1.615  9.465  -0.704 -0.370 H3  A1JDQ 32 
A1JDQ H4  H4  H 0 1 N N N N N N -47.574 -11.041 -2.432  6.108  -2.130 0.047  H4  A1JDQ 33 
A1JDQ H5  H5  H 0 1 N N N N N N -47.180 -5.410  -1.513  1.582  -3.349 -0.069 H5  A1JDQ 34 
A1JDQ H6  H6  H 0 1 N N N N N N -42.713 -11.856 -5.508  -3.331 4.377  -0.096 H6  A1JDQ 35 
A1JDQ H7  H7  H 0 1 N N N N N N -41.969 -10.548 -6.367  -1.910 5.272  -0.055 H7  A1JDQ 36 
A1JDQ H8  H8  H 0 1 N N N N N N -41.183 -6.886  -8.023  -5.930 0.645  -0.631 H8  A1JDQ 37 
A1JDQ H9  H9  H 0 1 N N N N N N -49.315 -8.709  0.730   4.282  1.760  0.032  H9  A1JDQ 38 
A1JDQ H10 H10 H 0 1 N N N N N N -50.342 -10.770 1.587   6.539  2.738  0.095  H10 A1JDQ 39 
A1JDQ H11 H11 H 0 1 N N N N N N -45.392 -8.635  -4.006  0.303  1.135  -0.054 H11 A1JDQ 40 
A1JDQ H12 H12 H 0 1 N N N N N N -44.174 -5.489  -6.007  -2.650 -1.280 -0.136 H12 A1JDQ 41 
A1JDQ H13 H13 H 0 1 N N N N N N -41.354 -4.710  -6.868  -4.970 -1.072 1.705  H13 A1JDQ 42 
A1JDQ H14 H14 H 0 1 N N N N N N -42.724 -4.280  -7.948  -5.758 0.519  1.824  H14 A1JDQ 43 
A1JDQ H15 H15 H 0 1 N N N N N N -39.906 -5.147  -8.844  -7.371 -1.352 2.196  H15 A1JDQ 44 
A1JDQ H16 H16 H 0 1 N N N N N N -40.575 -3.482  -8.932  -7.791 -0.387 0.761  H16 A1JDQ 45 
A1JDQ H17 H17 H 0 1 N N N N N N -42.275 -6.315  -11.450 -6.591 -2.934 -1.534 H17 A1JDQ 46 
A1JDQ H18 H18 H 0 1 N N N N N N -40.896 -6.860  -10.436 -7.332 -1.318 -1.436 H18 A1JDQ 47 
A1JDQ H19 H19 H 0 1 N N N N N N -43.728 -6.153  -9.490  -4.950 -1.121 -2.045 H19 A1JDQ 48 
A1JDQ H20 H20 H 0 1 N N N N N N -42.948 -7.771  -9.475  -4.488 -2.048 -0.596 H20 A1JDQ 49 
# 
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 
A1JDQ C28 O27 SING N N 1  
A1JDQ C28 C29 SING N N 2  
A1JDQ O27 C26 SING N N 3  
A1JDQ C29 C24 SING N N 4  
A1JDQ C26 C25 SING N N 5  
A1JDQ C24 C25 SING N N 6  
A1JDQ C24 N18 SING N N 7  
A1JDQ N18 N19 SING Y N 8  
A1JDQ N18 C17 SING Y N 9  
A1JDQ N19 C20 DOUB Y N 10 
A1JDQ C17 C16 DOUB Y N 11 
A1JDQ C20 C21 SING N N 12 
A1JDQ C20 C16 SING Y N 13 
A1JDQ N23 C21 SING N N 14 
A1JDQ C21 O22 DOUB N N 15 
A1JDQ C16 N15 SING N N 16 
A1JDQ N15 C13 SING N N 17 
A1JDQ O14 C13 DOUB N N 18 
A1JDQ C13 C11 SING N N 19 
A1JDQ C11 N12 SING Y N 20 
A1JDQ C11 C10 DOUB Y N 21 
A1JDQ N12 C8  DOUB Y N 22 
A1JDQ C10 O9  SING Y N 23 
A1JDQ C1  C2  SING N N 24 
A1JDQ C3  C2  DOUB Y N 25 
A1JDQ C3  C4  SING Y N 26 
A1JDQ C8  C4  SING N N 27 
A1JDQ C8  O9  SING Y N 28 
A1JDQ C2  N7  SING Y N 29 
A1JDQ C4  C5  DOUB Y N 30 
A1JDQ N7  C6  DOUB Y N 31 
A1JDQ C5  C6  SING Y N 32 
A1JDQ C1  H1  SING N N 33 
A1JDQ C1  H2  SING N N 34 
A1JDQ C1  H3  SING N N 35 
A1JDQ C3  H4  SING N N 36 
A1JDQ C10 H5  SING N N 37 
A1JDQ N23 H6  SING N N 38 
A1JDQ N23 H7  SING N N 39 
A1JDQ C24 H8  SING N N 40 
A1JDQ C5  H9  SING N N 41 
A1JDQ C6  H10 SING N N 42 
A1JDQ N15 H11 SING N N 43 
A1JDQ C17 H12 SING N N 44 
A1JDQ C25 H13 SING N N 45 
A1JDQ C25 H14 SING N N 46 
A1JDQ C26 H15 SING N N 47 
A1JDQ C26 H16 SING N N 48 
A1JDQ C28 H17 SING N N 49 
A1JDQ C28 H18 SING N N 50 
A1JDQ C29 H19 SING N N 51 
A1JDQ C29 H20 SING N N 52 
# 
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 
A1JDQ InChI            InChI                1.06  "InChI=1S/C19H20N6O4/c1-11-8-12(2-5-21-11)19-23-15(10-29-19)18(27)22-14-9-25(24-16(14)17(20)26)13-3-6-28-7-4-13/h2,5,8-10,13H,3-4,6-7H2,1H3,(H2,20,26)(H,22,27)" 
A1JDQ InChIKey         InChI                1.06  JANBIXNDYNRYQP-UHFFFAOYSA-N                                                                                                                                      
A1JDQ SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cn(nc3C(N)=O)C4CCOCC4"                                                                                                              
A1JDQ SMILES           CACTVS               3.385 "Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cn(nc3C(N)=O)C4CCOCC4"                                                                                                              
A1JDQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccn1)c2nc(co2)C(=O)Nc3cn(nc3C(=O)N)C4CCOCC4"                                                                                                              
A1JDQ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccn1)c2nc(co2)C(=O)Nc3cn(nc3C(=O)N)C4CCOCC4"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1JDQ 
_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        "~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-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 
A1JDQ "Create component" 2025-05-20 PDBE 
A1JDQ "Initial release"  2025-10-01 RCSB 
# 
