data_J0O
# 
_chem_comp.id                                    J0O 
_chem_comp.name                                  "4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        426.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J0O 
_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        5SH2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
J0O N3  N1  N 0 1 N N N 28.828 -46.496 -13.592 1.266  1.313  0.170  N3  J0O 1  
J0O C4  C1  C 0 1 Y N N 29.221 -47.417 -12.583 0.008  0.968  -0.337 C4  J0O 2  
J0O C5  C2  C 0 1 Y N N 28.531 -48.657 -12.376 -0.203 0.955  -1.713 C5  J0O 3  
J0O C6  C3  C 0 1 Y N N 28.876 -49.582 -11.385 -1.440 0.616  -2.215 C6  J0O 4  
J0O C7  C4  C 0 1 Y N N 30.316 -47.072 -11.754 -1.013 0.639  0.530  C7  J0O 5  
J0O C8  C5  C 0 1 Y N N 30.665 -48.025 -10.763 -2.285 0.289  0.033  C8  J0O 6  
J0O N12 N2  N 0 1 Y N N 31.733 -47.838 -9.865  -3.391 -0.059 0.720  N12 J0O 7  
J0O C15 C6  C 0 1 Y N N 27.556 -44.470 -15.500 4.753  0.323  0.250  C15 J0O 8  
J0O C20 C7  C 0 1 N N N 26.320 -44.862 -14.753 4.736  -1.107 -0.122 C20 J0O 9  
J0O C24 C8  C 0 1 N N N 23.833 -42.602 -14.129 7.164  -3.154 1.059  C24 J0O 10 
J0O C26 C9  C 0 1 N N N 32.382 -49.901 -6.917  -6.668 -0.960 -0.439 C26 J0O 11 
J0O C1  C10 C 0 1 N N N 29.602 -45.514 -14.139 2.382  0.951  -0.493 C1  J0O 12 
J0O O2  O1  O 0 1 N N N 30.778 -45.313 -13.809 2.296  0.392  -1.569 O2  J0O 13 
J0O C9  C11 C 0 1 Y N N 29.955 -49.282 -10.573 -2.482 0.287  -1.352 C9  J0O 14 
J0O S10 S1  S 0 1 Y N N 30.598 -50.158 -9.256  -4.150 -0.181 -1.675 S10 J0O 15 
J0O C11 C12 C 0 1 Y N N 31.805 -48.880 -9.029  -4.454 -0.342 0.049  C11 J0O 16 
J0O N13 N3  N 0 1 N N N 32.747 -49.018 -8.022  -5.662 -0.714 0.604  N13 J0O 17 
J0O C14 C13 C 0 1 Y N N 28.938 -44.741 -15.240 3.708  1.233  0.086  C14 J0O 18 
J0O C16 C14 C 0 1 Y N N 27.587 -43.728 -16.755 5.821  1.020  0.839  C16 J0O 19 
J0O N17 N4  N 0 1 Y N N 28.876 -43.599 -17.209 5.459  2.263  1.017  N17 J0O 20 
J0O N18 N5  N 0 1 Y N N 29.687 -44.177 -16.302 4.145  2.428  0.563  N18 J0O 21 
J0O C19 C15 C 0 1 N N N 31.138 -44.216 -16.413 3.376  3.674  0.592  C19 J0O 22 
J0O O21 O2  O 0 1 N N N 26.240 -45.875 -14.008 3.743  -1.592 -0.627 O21 J0O 23 
J0O N22 N6  N 0 1 N N N 25.169 -44.083 -14.879 5.822  -1.873 0.101  N22 J0O 24 
J0O C23 C16 C 0 1 N N N 24.038 -44.129 -13.900 6.187  -3.281 -0.118 C23 J0O 25 
J0O C25 C17 C 0 1 N N N 25.113 -42.596 -15.040 7.164  -1.669 0.667  C25 J0O 26 
J0O C27 C18 C 0 1 N N N 33.665 -50.219 -6.116  -7.971 -1.426 0.216  C27 J0O 27 
J0O O28 O3  O 0 1 N N N 34.229 -49.004 -5.640  -8.401 -0.444 1.163  O28 J0O 28 
J0O C29 C19 C 0 1 N N N 34.613 -48.097 -6.682  -7.445 -0.180 2.193  C29 J0O 29 
J0O C30 C20 C 0 1 N N N 33.486 -47.804 -7.683  -6.137 0.299  1.558  C30 J0O 30 
J0O H1  H1  H 0 1 N N N 27.892 -46.575 -13.935 1.335  1.816  0.997  H1  J0O 31 
J0O H2  H2  H 0 1 N N N 27.697 -48.890 -13.022 0.602  1.210  -2.386 H2  J0O 32 
J0O H3  H3  H 0 1 N N N 28.319 -50.499 -11.258 -1.603 0.606  -3.282 H3  J0O 33 
J0O H4  H4  H 0 1 N N N 30.852 -46.141 -11.869 -0.836 0.649  1.595  H4  J0O 34 
J0O H5  H5  H 0 1 N N N 22.902 -42.344 -14.654 6.720  -3.359 2.033  H5  J0O 35 
J0O H6  H6  H 0 1 N N N 23.922 -41.991 -13.218 8.120  -3.656 0.907  H6  J0O 36 
J0O H7  H7  H 0 1 N N N 31.650 -49.401 -6.266  -6.849 -0.039 -0.994 H7  J0O 37 
J0O H8  H8  H 0 1 N N N 31.947 -50.832 -7.311  -6.307 -1.730 -1.120 H8  J0O 38 
J0O H9  H9  H 0 1 N N N 26.716 -43.334 -17.258 6.781  0.599  1.101  H9  J0O 39 
J0O H10 H10 H 0 1 N N N 31.449 -43.707 -17.337 2.769  3.706  1.497  H10 J0O 40 
J0O H11 H11 H 0 1 N N N 31.586 -43.708 -15.546 4.060  4.523  0.584  H11 J0O 41 
J0O H12 H12 H 0 1 N N N 31.476 -45.263 -16.439 2.727  3.721  -0.283 H12 J0O 42 
J0O H13 H13 H 0 1 N N N 23.189 -44.754 -14.214 6.680  -3.458 -1.074 H13 J0O 43 
J0O H14 H14 H 0 1 N N N 24.334 -44.400 -12.876 5.369  -3.976 0.070  H14 J0O 44 
J0O H15 H15 H 0 1 N N N 25.973 -42.058 -14.616 7.176  -0.995 1.523  H15 J0O 45 
J0O H16 H16 H 0 1 N N N 24.939 -42.254 -16.071 7.917  -1.418 -0.079 H16 J0O 46 
J0O H17 H17 H 0 1 N N N 33.416 -50.868 -5.264  -8.737 -1.555 -0.548 H17 J0O 47 
J0O H18 H18 H 0 1 N N N 34.389 -50.731 -6.767  -7.802 -2.374 0.727  H18 J0O 48 
J0O H19 H19 H 0 1 N N N 34.925 -47.148 -6.221  -7.831 0.592  2.859  H19 J0O 49 
J0O H20 H20 H 0 1 N N N 35.461 -48.534 -7.230  -7.261 -1.092 2.761  H20 J0O 50 
J0O H21 H21 H 0 1 N N N 33.922 -47.382 -8.600  -5.387 0.447  2.336  H21 J0O 51 
J0O H22 H22 H 0 1 N N N 32.793 -47.075 -7.238  -6.310 1.240  1.035  H22 J0O 52 
# 
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 
J0O C1  O2  DOUB N N 1  
J0O C1  N3  SING N N 2  
J0O C1  C14 SING N N 3  
J0O N3  C4  SING N N 4  
J0O C4  C5  DOUB Y N 5  
J0O C4  C7  SING Y N 6  
J0O C5  C6  SING Y N 7  
J0O C6  C9  DOUB Y N 8  
J0O C7  C8  DOUB Y N 9  
J0O C8  C9  SING Y N 10 
J0O C8  N12 SING Y N 11 
J0O C9  S10 SING Y N 12 
J0O S10 C11 SING Y N 13 
J0O C11 N12 DOUB Y N 14 
J0O C11 N13 SING N N 15 
J0O N13 C26 SING N N 16 
J0O N13 C30 SING N N 17 
J0O C14 C15 DOUB Y N 18 
J0O C14 N18 SING Y N 19 
J0O C15 C16 SING Y N 20 
J0O C15 C20 SING N N 21 
J0O C16 N17 DOUB Y N 22 
J0O N17 N18 SING Y N 23 
J0O N18 C19 SING N N 24 
J0O C20 O21 DOUB N N 25 
J0O C20 N22 SING N N 26 
J0O N22 C23 SING N N 27 
J0O N22 C25 SING N N 28 
J0O C23 C24 SING N N 29 
J0O C24 C25 SING N N 30 
J0O C26 C27 SING N N 31 
J0O C27 O28 SING N N 32 
J0O O28 C29 SING N N 33 
J0O C29 C30 SING N N 34 
J0O N3  H1  SING N N 35 
J0O C5  H2  SING N N 36 
J0O C6  H3  SING N N 37 
J0O C7  H4  SING N N 38 
J0O C24 H5  SING N N 39 
J0O C24 H6  SING N N 40 
J0O C26 H7  SING N N 41 
J0O C26 H8  SING N N 42 
J0O C16 H9  SING N N 43 
J0O C19 H10 SING N N 44 
J0O C19 H11 SING N N 45 
J0O C19 H12 SING N N 46 
J0O C23 H13 SING N N 47 
J0O C23 H14 SING N N 48 
J0O C25 H15 SING N N 49 
J0O C25 H16 SING N N 50 
J0O C27 H17 SING N N 51 
J0O C27 H18 SING N N 52 
J0O C29 H19 SING N N 53 
J0O C29 H20 SING N N 54 
J0O C30 H21 SING N N 55 
J0O C30 H22 SING N N 56 
# 
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 
J0O SMILES           ACDLabs              12.01 "O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(sc2cc1)N1CCOCC1"                                                                                                       
J0O InChI            InChI                1.03  "InChI=1S/C20H22N6O3S/c1-24-17(14(12-21-24)19(28)25-5-2-6-25)18(27)22-13-3-4-16-15(11-13)23-20(30-16)26-7-9-29-10-8-26/h3-4,11-12H,2,5-10H2,1H3,(H,22,27)" 
J0O InChIKey         InChI                1.03  KINFQXODKGZLHD-UHFFFAOYSA-N                                                                                                                                
J0O SMILES_CANONICAL CACTVS               3.385 "Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(nc4c3)N5CCOCC5"                                                                                                       
J0O SMILES           CACTVS               3.385 "Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(nc4c3)N5CCOCC5"                                                                                                       
J0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccc4c(c3)nc(s4)N5CCOCC5"                                                                                                   
J0O SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccc4c(c3)nc(s4)N5CCOCC5"                                                                                                   
# 
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 
J0O "SYSTEMATIC NAME" ACDLabs              12.01 "4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide" 
J0O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)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 
J0O "Create component" 2022-02-01 RCSB 
J0O "Initial release"  2022-10-12 RCSB 
# 
