data_K6O
# 
_chem_comp.id                                    K6O 
_chem_comp.name                                  "ethyl [(4-{[4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carbonyl]amino}-6-methylpyridin-2-yl)carbamothioyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N7 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-03 
_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                        445.495 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K6O 
_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        5SJP 
_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 
K6O C10 C1  C 0 1 N N N 92.401  -9.080  13.740 -2.336 1.100  0.163  C10 K6O 1  
K6O C13 C2  C 0 1 Y N N 95.769  -9.034  11.993 0.431  0.714  0.597  C13 K6O 2  
K6O C17 C3  C 0 1 N N N 94.289  -12.500 9.773  1.574  -1.979 3.662  C17 K6O 3  
K6O C18 C4  C 0 1 N N N 93.571  -3.389  13.784 -5.799 -2.995 -1.728 C18 K6O 4  
K6O C19 C5  C 0 1 N N N 92.315  -2.637  13.753 -7.259 -2.854 -1.260 C19 K6O 5  
K6O C20 C6  C 0 1 N N N 91.794  -3.497  14.821 -7.063 -1.337 -1.435 C20 K6O 6  
K6O C21 C7  C 0 1 Y N N 93.938  -10.659 11.579 -0.167 -0.644 2.475  C21 K6O 7  
K6O C22 C8  C 0 1 Y N N 94.778  -11.297 10.574 1.153  -1.028 2.571  C22 K6O 8  
K6O C24 C9  C 0 1 N N N 98.992  -8.494  11.334 3.942  0.142  -0.121 C24 K6O 9  
K6O C27 C10 C 0 1 N N N 100.237 -8.064  9.161  6.158  0.088  -0.855 C27 K6O 10 
K6O N1  N1  N 0 1 N N N 92.820  -4.450  14.454 -5.622 -1.605 -1.266 N1  K6O 11 
K6O C2  C11 C 0 1 N N N 93.061  -5.852  14.569 -4.567 -0.874 -0.854 C2  K6O 12 
K6O O3  O1  O 0 1 N N N 94.097  -6.175  13.999 -3.460 -1.373 -0.815 O3  K6O 13 
K6O C4  C12 C 0 1 Y N N 92.123  -6.846  15.264 -4.758 0.535  -0.451 C4  K6O 14 
K6O C5  C13 C 0 1 Y N N 91.438  -6.524  16.418 -5.971 1.244  -0.443 C5  K6O 15 
K6O N6  N2  N 0 1 Y N N 90.728  -7.615  16.784 -5.738 2.460  -0.024 N6  K6O 16 
K6O N7  N3  N 0 1 Y N N 90.924  -8.631  15.846 -4.374 2.596  0.257  N7  K6O 17 
K6O C8  C14 C 0 1 Y N N 91.767  -8.187  14.873 -3.768 1.407  -0.001 C8  K6O 18 
K6O C9  C15 C 0 1 N N N 90.285  -9.990  15.880 -3.715 3.808  0.749  C9  K6O 19 
K6O N11 N4  N 0 1 N N N 93.731  -8.822  13.300 -1.870 0.671  1.353  N11 K6O 20 
K6O C12 C16 C 0 1 Y N N 94.464  -9.552  12.267 -0.545 0.251  1.473  C12 K6O 21 
K6O C14 C17 C 0 1 Y N N 96.593  -9.685  10.990 1.738  0.272  0.751  C14 K6O 22 
K6O N15 N5  N 0 1 Y N N 96.056  -10.785 10.323 2.055  -0.574 1.720  N15 K6O 23 
K6O O16 O2  O 0 1 N N N 91.854  -10.005 13.237 -1.575 1.229  -0.777 O16 K6O 24 
K6O N23 N6  N 0 1 N N N 97.958  -9.245  10.604 2.726  0.722  -0.123 N23 K6O 25 
K6O N25 N7  N 0 1 N N N 100.272 -8.228  10.614 4.941  0.669  -0.856 N25 K6O 26 
K6O S26 S1  S 0 1 N N N 98.804  -7.902  12.897 4.219  -1.265 0.815  S26 K6O 27 
K6O O28 O3  O 0 1 N N N 101.148 -7.229  8.457  7.156  0.614  -1.589 O28 K6O 28 
K6O O29 O4  O 0 1 N N N 99.361  -8.696  8.559  6.354  -0.910 -0.191 O29 K6O 29 
K6O C30 C18 C 0 1 N N N 100.955 -5.817  8.336  8.439  -0.063 -1.540 C30 K6O 30 
K6O C31 C19 C 0 1 N N N 102.303 -5.024  8.539  9.440  0.675  -2.431 C31 K6O 31 
K6O H37 H1  H 0 1 N N N 96.137  -8.169  12.526 0.176  1.403  -0.194 H37 K6O 32 
K6O H40 H2  H 0 1 N N N 95.070  -12.811 9.064  1.488  -3.004 3.303  H40 K6O 33 
K6O H38 H3  H 0 1 N N N 94.065  -13.330 10.459 2.608  -1.776 3.942  H38 K6O 34 
K6O H39 H4  H 0 1 N N N 93.379  -12.226 9.219  0.929  -1.843 4.530  H39 K6O 35 
K6O H41 H5  H 0 1 N N N 94.368  -2.933  14.390 -5.224 -3.724 -1.158 H41 K6O 36 
K6O H42 H6  H 0 1 N N N 93.972  -3.660  12.796 -5.693 -3.119 -2.806 H42 K6O 37 
K6O H43 H7  H 0 1 N N N 92.415  -1.578  14.034 -7.984 -3.285 -1.950 H43 K6O 38 
K6O H44 H8  H 0 1 N N N 91.766  -2.714  12.803 -7.420 -3.159 -0.227 H44 K6O 39 
K6O H46 H9  H 0 1 N N N 90.763  -3.849  14.667 -7.328 -0.971 -2.428 H46 K6O 40 
K6O H45 H10 H 0 1 N N N 91.893  -3.082  15.835 -7.499 -0.742 -0.633 H45 K6O 41 
K6O H47 H11 H 0 1 N N N 92.944  -11.025 11.788 -0.897 -1.020 3.176  H47 K6O 42 
K6O H32 H12 H 0 1 N N N 91.464  -5.575  16.934 -6.933 0.850  -0.734 H32 K6O 43 
K6O H34 H13 H 0 1 N N N 89.633  -10.067 16.763 -3.794 3.850  1.835  H34 K6O 44 
K6O H35 H14 H 0 1 N N N 89.687  -10.137 14.968 -2.663 3.792  0.462  H35 K6O 45 
K6O H33 H15 H 0 1 N N N 91.067  -10.762 15.934 -4.196 4.685  0.316  H33 K6O 46 
K6O H36 H16 H 0 1 N N N 94.212  -8.065  13.742 -2.456 0.654  2.125  H36 K6O 47 
K6O H48 H17 H 0 1 N N N 98.224  -9.508  9.676  2.538  1.453  -0.732 H48 K6O 48 
K6O H49 H18 H 0 1 N N N 101.135 -8.163  11.114 4.785  1.466  -1.387 H49 K6O 49 
K6O H50 H19 H 0 1 N N N 100.559 -5.596  7.334  8.805  -0.073 -0.513 H50 K6O 50 
K6O H51 H20 H 0 1 N N N 100.231 -5.490  9.097  8.323  -1.087 -1.894 H51 K6O 51 
K6O H53 H21 H 0 1 N N N 102.113 -3.945  8.439  10.403 0.166  -2.393 H53 K6O 52 
K6O H52 H22 H 0 1 N N N 102.704 -5.234  9.541  9.074  0.685  -3.457 H52 K6O 53 
K6O H54 H23 H 0 1 N N N 103.032 -5.340  7.779  9.556  1.699  -2.076 H54 K6O 54 
# 
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 
K6O N1  C2  SING N N 1  
K6O C2  O3  DOUB N N 2  
K6O C2  C4  SING N N 3  
K6O C4  C5  SING Y N 4  
K6O C5  N6  DOUB Y N 5  
K6O N6  N7  SING Y N 6  
K6O C4  C8  DOUB Y N 7  
K6O N7  C8  SING Y N 8  
K6O N7  C9  SING N N 9  
K6O C8  C10 SING N N 10 
K6O C10 N11 SING N N 11 
K6O N11 C12 SING N N 12 
K6O C12 C13 DOUB Y N 13 
K6O C13 C14 SING Y N 14 
K6O C14 N15 DOUB Y N 15 
K6O C10 O16 DOUB N N 16 
K6O N1  C18 SING N N 17 
K6O C18 C19 SING N N 18 
K6O N1  C20 SING N N 19 
K6O C19 C20 SING N N 20 
K6O C12 C21 SING Y N 21 
K6O N15 C22 SING Y N 22 
K6O C17 C22 SING N N 23 
K6O C21 C22 DOUB Y N 24 
K6O C14 N23 SING N N 25 
K6O N23 C24 SING N N 26 
K6O C24 N25 SING N N 27 
K6O C24 S26 DOUB N N 28 
K6O N25 C27 SING N N 29 
K6O C27 O28 SING N N 30 
K6O C27 O29 DOUB N N 31 
K6O O28 C30 SING N N 32 
K6O C30 C31 SING N N 33 
K6O C13 H37 SING N N 34 
K6O C17 H40 SING N N 35 
K6O C17 H38 SING N N 36 
K6O C17 H39 SING N N 37 
K6O C18 H41 SING N N 38 
K6O C18 H42 SING N N 39 
K6O C19 H43 SING N N 40 
K6O C19 H44 SING N N 41 
K6O C20 H46 SING N N 42 
K6O C20 H45 SING N N 43 
K6O C21 H47 SING N N 44 
K6O C5  H32 SING N N 45 
K6O C9  H34 SING N N 46 
K6O C9  H35 SING N N 47 
K6O C9  H33 SING N N 48 
K6O N11 H36 SING N N 49 
K6O N23 H48 SING N N 50 
K6O N25 H49 SING N N 51 
K6O C30 H50 SING N N 52 
K6O C30 H51 SING N N 53 
K6O C31 H53 SING N N 54 
K6O C31 H52 SING N N 55 
K6O C31 H54 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 
K6O SMILES           ACDLabs              12.01 "O=C(c1cnn(C)c1C(=O)Nc1cc(C)nc(NC(=S)NC(=O)OCC)c1)N1CCC1"                                                                                                         
K6O InChI            InChI                1.03  "InChI=1S/C19H23N7O4S/c1-4-30-19(29)24-18(31)23-14-9-12(8-11(2)21-14)22-16(27)15-13(10-20-25(15)3)17(28)26-6-5-7-26/h8-10H,4-7H2,1-3H3,(H3,21,22,23,24,27,29,31)" 
K6O InChIKey         InChI                1.03  UHLROZKZSVFHAY-UHFFFAOYSA-N                                                                                                                                       
K6O SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)NC(=S)Nc1cc(NC(=O)c2n(C)ncc2C(=O)N3CCC3)cc(C)n1"                                                                                                         
K6O SMILES           CACTVS               3.385 "CCOC(=O)NC(=S)Nc1cc(NC(=O)c2n(C)ncc2C(=O)N3CCC3)cc(C)n1"                                                                                                         
K6O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)NC(=S)Nc1cc(cc(n1)C)NC(=O)c2c(cnn2C)C(=O)N3CCC3"                                                                                                         
K6O SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)NC(=S)Nc1cc(cc(n1)C)NC(=O)c2c(cnn2C)C(=O)N3CCC3"                                                                                                         
# 
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 
K6O "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl [(4-{[4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carbonyl]amino}-6-methylpyridin-2-yl)carbamothioyl]carbamate"      
K6O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl ~{N}-[[4-[[4-(azetidin-1-ylcarbonyl)-2-methyl-pyrazol-3-yl]carbonylamino]-6-methyl-pyridin-2-yl]carbamothioyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K6O "Create component" 2022-02-03 RCSB 
K6O "Initial release"  2022-10-12 RCSB 
# 
