data_K1I
# 
_chem_comp.id                                    K1I 
_chem_comp.name                                  "3-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H14 F2 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-02 
_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                        472.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K1I 
_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        5SJE 
_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 
K1I C5  C1  C 0 1 Y N N 92.664 -4.254  15.831 3.095  1.048  0.504  C5  K1I 1  
K1I C7  C2  C 0 1 Y N N 91.722 -5.188  15.431 2.675  -0.231 0.855  C7  K1I 2  
K1I C8  C3  C 0 1 N N N 94.231 -2.995  16.882 3.668  2.896  -0.611 C8  K1I 3  
K1I N12 N1  N 0 1 Y N N 90.766 -6.196  17.467 4.461  -1.612 -0.215 N12 K1I 4  
K1I C13 C4  C 0 1 N N N 91.850 -9.504  14.167 0.275  -3.798 0.025  C13 K1I 5  
K1I C15 C5  C 0 1 N N N 92.619 -9.955  13.061 -1.135 -3.837 0.143  C15 K1I 6  
K1I C17 C6  C 0 1 Y N N 97.320 -7.019  12.154 -4.015 0.807  -0.219 C17 K1I 7  
K1I C20 C7  C 0 1 Y N N 95.070 -7.252  12.937 -1.911 -0.337 -0.352 C20 K1I 8  
K1I C21 C8  C 0 1 Y N N 90.590 -7.401  17.943 4.501  -2.737 -0.886 C21 K1I 9  
K1I C28 C9  C 0 1 Y N N 91.066 -5.020  14.220 1.804  -0.405 1.922  C28 K1I 10 
K1I C1  C10 C 0 1 N N N 92.259 -8.222  14.793 0.893  -2.486 -0.227 C1  K1I 11 
K1I N2  N2  N 0 1 Y N N 91.404 -6.292  16.234 3.131  -1.343 0.133  N2  K1I 12 
K1I C3  C11 C 0 1 Y N N 91.592 -7.621  15.967 2.359  -2.357 -0.358 C3  K1I 13 
K1I N4  N3  N 0 1 N N N 93.310 -7.602  14.320 0.115  -1.430 -0.333 N4  K1I 14 
K1I N6  N4  N 0 1 N N N 93.983 -8.044  13.319 -1.159 -1.510 -0.225 N6  K1I 15 
K1I S9  S1  S 0 1 N N N 98.846 -7.714  11.594 -5.747 0.785  0.102  S9  K1I 16 
K1I O10 O1  O 0 1 N N N 93.421 -4.187  16.962 3.935  1.487  -0.479 O10 K1I 17 
K1I O11 O2  O 0 1 N N N 93.879 -2.368  15.626 3.192  3.277  0.694  O11 K1I 18 
K1I C14 C12 C 0 1 Y N N 92.947 -3.151  15.018 2.639  2.147  1.224  C14 K1I 19 
K1I C16 C13 C 0 1 N N N 93.687 -9.201  12.671 -1.814 -2.669 0.011  C16 K1I 20 
K1I C18 C14 C 0 1 Y N N 91.104 -8.321  17.037 3.204  -3.237 -0.998 C18 K1I 21 
K1I C19 C15 C 0 1 Y N N 96.258 -7.835  12.504 -3.276 -0.353 -0.093 C19 K1I 22 
K1I O22 O3  O 0 1 N N N 99.774 -6.703  11.998 -5.922 -0.291 1.013  O22 K1I 23 
K1I O23 O4  O 0 1 N N N 98.896 -9.037  12.131 -6.050 2.121  0.479  O23 K1I 24 
K1I O24 O5  O 0 1 N N N 90.888 -10.150 14.563 0.951  -4.810 0.132  O24 K1I 25 
K1I F25 F1  F 0 1 N N N 93.951 -2.115  17.948 4.840  3.591  -0.929 F25 K1I 26 
K1I F26 F2  F 0 1 N N N 95.583 -3.359  16.869 2.683  3.122  -1.579 F26 K1I 27 
K1I C27 C16 C 0 1 N N N 98.725 -7.811  9.779  -6.500 0.390  -1.501 C27 K1I 28 
K1I C29 C17 C 0 1 Y N N 92.299 -2.986  13.804 1.765  1.963  2.285  C29 K1I 29 
K1I C30 C18 C 0 1 Y N N 97.189 -5.633  12.244 -3.398 1.983  -0.604 C30 K1I 30 
K1I C31 C19 C 0 1 Y N N 94.943 -5.863  13.037 -1.294 0.847  -0.738 C31 K1I 31 
K1I C32 C20 C 0 1 Y N N 91.359 -3.923  13.419 1.354  0.690  2.634  C32 K1I 32 
K1I C33 C21 C 0 1 Y N N 96.002 -5.055  12.685 -2.039 2.003  -0.862 C33 K1I 33 
K1I H1  H1  H 0 1 N N N 92.365 -10.869 12.544 -1.654 -4.765 0.331  H1  K1I 34 
K1I H2  H2  H 0 1 N N N 90.122 -7.642  18.886 5.391  -3.199 -1.286 H2  K1I 35 
K1I H3  H3  H 0 1 N N N 90.328 -5.741  13.900 1.478  -1.398 2.195  H3  K1I 36 
K1I H4  H4  H 0 1 N N N 94.300 -9.525  11.843 -2.891 -2.666 0.096  H4  K1I 37 
K1I H5  H5  H 0 1 N N N 91.116 -9.394  17.156 2.914  -4.150 -1.497 H5  K1I 38 
K1I H6  H6  H 0 1 N N N 96.350 -8.909  12.442 -3.758 -1.272 0.207  H6  K1I 39 
K1I H7  H7  H 0 1 N N N 99.653 -8.239  9.371  -6.137 -0.579 -1.843 H7  K1I 40 
K1I H8  H8  H 0 1 N N N 97.874 -8.450  9.502  -7.584 0.356  -1.395 H8  K1I 41 
K1I H9  H9  H 0 1 N N N 98.575 -6.802  9.367  -6.230 1.156  -2.228 H9  K1I 42 
K1I H10 H10 H 0 1 N N N 92.525 -2.141  13.171 1.410  2.816  2.845  H10 K1I 43 
K1I H11 H11 H 0 1 N N N 98.019 -5.000  11.968 -3.979 2.888  -0.702 H11 K1I 44 
K1I H12 H12 H 0 1 N N N 94.020 -5.426  13.388 -0.234 0.863  -0.940 H12 K1I 45 
K1I H13 H13 H 0 1 N N N 90.843 -3.800  12.478 0.676  0.552  3.463  H13 K1I 46 
K1I H14 H14 H 0 1 N N N 95.912 -3.981  12.751 -1.561 2.923  -1.162 H14 K1I 47 
# 
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 
K1I C1  C3  SING N N 1  
K1I C1  N4  DOUB N N 2  
K1I C1  C13 SING N N 3  
K1I N2  C3  SING Y N 4  
K1I N2  N12 SING Y N 5  
K1I N2  C7  SING N N 6  
K1I C3  C18 DOUB Y N 7  
K1I N4  N6  SING N N 8  
K1I C5  C14 DOUB Y N 9  
K1I C5  O10 SING N N 10 
K1I C5  C7  SING Y N 11 
K1I N6  C20 SING N N 12 
K1I N6  C16 SING N N 13 
K1I C7  C28 DOUB Y N 14 
K1I C8  O11 SING N N 15 
K1I C8  O10 SING N N 16 
K1I C8  F25 SING N N 17 
K1I C8  F26 SING N N 18 
K1I S9  C17 SING N N 19 
K1I S9  O22 DOUB N N 20 
K1I S9  O23 DOUB N N 21 
K1I S9  C27 SING N N 22 
K1I O11 C14 SING N N 23 
K1I N12 C21 DOUB Y N 24 
K1I C13 O24 DOUB N N 25 
K1I C13 C15 SING N N 26 
K1I C14 C29 SING Y N 27 
K1I C15 C16 DOUB N N 28 
K1I C17 C30 DOUB Y N 29 
K1I C17 C19 SING Y N 30 
K1I C18 C21 SING Y N 31 
K1I C19 C20 DOUB Y N 32 
K1I C20 C31 SING Y N 33 
K1I C28 C32 SING Y N 34 
K1I C29 C32 DOUB Y N 35 
K1I C30 C33 SING Y N 36 
K1I C31 C33 DOUB Y N 37 
K1I C15 H1  SING N N 38 
K1I C21 H2  SING N N 39 
K1I C28 H3  SING N N 40 
K1I C16 H4  SING N N 41 
K1I C18 H5  SING N N 42 
K1I C19 H6  SING N N 43 
K1I C27 H7  SING N N 44 
K1I C27 H8  SING N N 45 
K1I C27 H9  SING N N 46 
K1I C29 H10 SING N N 47 
K1I C30 H11 SING N N 48 
K1I C31 H12 SING N N 49 
K1I C32 H13 SING N N 50 
K1I C33 H14 SING N N 51 
# 
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 
K1I SMILES           ACDLabs              12.01 "CS(=O)(=O)c1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cccc2OC(F)(F)Oc12"                                                                              
K1I InChI            InChI                1.03  "InChI=1S/C21H14F2N4O5S/c1-33(29,30)14-5-2-4-13(12-14)26-11-9-17(28)19(25-26)15-8-10-24-27(15)16-6-3-7-18-20(16)32-21(22,23)31-18/h2-12H,1H3" 
K1I InChIKey         InChI                1.03  AXMCJHYRGLVVQS-UHFFFAOYSA-N                                                                                                                   
K1I SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5OC(F)(F)Oc45"                                                                            
K1I SMILES           CACTVS               3.385 "C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5OC(F)(F)Oc45"                                                                            
K1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5c4OC(O5)(F)F"                                                                              
K1I SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5c4OC(O5)(F)F"                                                                              
# 
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 
K1I "SYSTEMATIC NAME" ACDLabs              12.01 "3-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one" 
K1I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[2-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K1I "Create component" 2022-02-02 RCSB 
K1I "Initial release"  2022-10-12 RCSB 
# 
