data_IUK
# 
_chem_comp.id                                    IUK 
_chem_comp.name                                  "4-methyl-3-[(4-methylphenyl)sulfonylamino]-~{N}-[(6-methylpyridin-3-yl)methyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Y48 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-15 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        409.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IUK 
_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        7YHN 
_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.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 
IUK C14 C1  C 0 1 Y N N -17.692 14.905 16.569 -0.202 -1.614 -2.362 C14 IUK 1  
IUK C13 C2  C 0 1 Y N N -19.007 15.615 16.260 -1.503 -1.858 -1.962 C13 IUK 2  
IUK C12 C3  C 0 1 Y N N -19.052 16.925 16.140 -1.866 -1.702 -0.630 C12 IUK 3  
IUK C15 C4  C 0 1 Y N N -16.594 15.610 16.720 0.744  -1.213 -1.441 C15 IUK 4  
IUK C1  C5  C 0 1 Y N N -13.071 19.519 18.994 5.339  1.459  0.252  C1  IUK 5  
IUK C2  C6  C 0 1 Y N N -14.055 20.344 18.476 4.998  0.231  0.785  C2  IUK 6  
IUK C3  C7  C 0 1 Y N N -14.663 21.257 19.270 5.893  -0.824 0.678  C3  IUK 7  
IUK C7  C8  C 0 1 N N N -14.431 20.237 17.003 3.672  0.039  1.475  C7  IUK 8  
IUK C9  C9  C 0 1 N N N -15.399 17.968 16.756 1.401  -0.619 0.887  C9  IUK 9  
IUK C5  C10 C 0 1 Y N N -13.335 20.529 21.087 7.372  0.655  -0.473 C5  IUK 10 
IUK C4  C11 C 0 1 Y N N -14.315 21.359 20.574 7.101  -0.601 0.036  C4  IUK 11 
IUK C20 C12 C 0 1 Y N N -23.913 15.945 18.826 -2.802 2.778  0.242  C20 IUK 12 
IUK C21 C13 C 0 1 Y N N -23.233 15.331 19.773 -3.872 3.262  -0.487 C21 IUK 13 
IUK C24 C14 C 0 1 N N N -23.902 14.294 20.670 -3.869 4.688  -0.973 C24 IUK 14 
IUK C25 C15 C 0 1 N N N -12.938 20.643 22.554 8.682  0.908  -1.173 C25 IUK 15 
IUK C10 C16 C 0 1 Y N N -16.648 17.124 16.579 0.389  -1.049 -0.101 C10 IUK 16 
IUK C11 C17 C 0 1 Y N N -17.779 17.738 16.315 -0.922 -1.300 0.303  C11 IUK 17 
IUK C18 C18 C 0 1 Y N N -21.946 17.253 18.134 -3.871 0.641  0.392  C18 IUK 18 
IUK C19 C19 C 0 1 Y N N -23.219 16.976 17.938 -2.802 1.467  0.682  C19 IUK 19 
IUK C22 C20 C 0 1 Y N N -21.758 15.652 19.987 -4.945 2.437  -0.771 C22 IUK 20 
IUK C23 C21 C 0 1 Y N N -21.161 16.542 19.226 -4.947 1.128  -0.326 C23 IUK 21 
IUK C35 C22 C 0 1 N N N -20.272 14.793 16.089 -2.530 -2.295 -2.974 C35 IUK 22 
IUK N16 N1  N 0 1 N N N -20.296 17.612 15.845 -3.181 -1.950 -0.230 N16 IUK 23 
IUK N6  N2  N 0 1 Y N N -12.724 19.621 20.294 6.498  1.634  -0.353 N6  IUK 24 
IUK N8  N3  N 0 1 N N N -15.589 19.395 16.840 2.669  -0.386 0.495  N8  IUK 25 
IUK O26 O1  O 0 1 N N N -14.314 17.490 16.838 1.089  -0.476 2.053  O26 IUK 26 
IUK O27 O2  O 0 1 N N N -20.159 19.293 17.861 -2.989 -1.076 2.069  O27 IUK 27 
IUK O28 O3  O 0 1 N N N -22.012 19.475 16.564 -5.236 -1.425 1.032  O28 IUK 28 
IUK S17 S1  S 0 1 N N N -21.093 18.464 17.094 -3.873 -1.028 0.959  S17 IUK 29 
IUK H1  H1  H 0 1 N N N -17.664 13.829 16.663 0.075  -1.742 -3.398 H1  IUK 30 
IUK H2  H2  H 0 1 N N N -15.659 15.118 16.943 1.760  -1.027 -1.757 H2  IUK 31 
IUK H3  H3  H 0 1 N N N -12.582 18.795 18.359 4.646  2.284  0.327  H3  IUK 32 
IUK H4  H4  H 0 1 N N N -15.426 21.904 18.863 5.654  -1.795 1.086  H4  IUK 33 
IUK H5  H5  H 0 1 N N N -13.588 19.805 16.444 3.771  -0.723 2.248  H5  IUK 34 
IUK H6  H6  H 0 1 N N N -14.655 21.241 16.612 3.360  0.979  1.930  H6  IUK 35 
IUK H7  H7  H 0 1 N N N -14.800 22.085 21.210 7.821  -1.400 -0.065 H7  IUK 36 
IUK H8  H8  H 0 1 N N N -24.959 15.720 18.678 -1.964 3.422  0.464  H8  IUK 37 
IUK H9  H9  H 0 1 N N N -23.803 13.297 20.216 -3.410 4.735  -1.960 H9  IUK 38 
IUK H10 H10 H 0 1 N N N -23.417 14.296 21.657 -4.894 5.054  -1.031 H10 IUK 39 
IUK H11 H11 H 0 1 N N N -24.968 14.541 20.784 -3.302 5.308  -0.278 H11 IUK 40 
IUK H12 H12 H 0 1 N N N -12.147 19.912 22.778 8.572  0.698  -2.237 H12 IUK 41 
IUK H13 H13 H 0 1 N N N -12.566 21.659 22.755 8.972  1.950  -1.036 H13 IUK 42 
IUK H14 H14 H 0 1 N N N -13.814 20.441 23.188 9.450  0.259  -0.752 H14 IUK 43 
IUK H15 H15 H 0 1 N N N -17.804 18.814 16.223 -1.202 -1.177 1.339  H15 IUK 44 
IUK H16 H16 H 0 1 N N N -23.769 17.475 17.154 -1.965 1.089  1.251  H16 IUK 45 
IUK H17 H17 H 0 1 N N N -21.203 15.148 20.764 -5.781 2.815  -1.340 H17 IUK 46 
IUK H18 H18 H 0 1 N N N -20.116 16.768 19.376 -5.782 0.482  -0.553 H18 IUK 47 
IUK H19 H19 H 0 1 N N N -20.385 14.508 15.032 -2.537 -3.383 -3.038 H19 IUK 48 
IUK H20 H20 H 0 1 N N N -20.206 13.886 16.708 -3.515 -1.942 -2.668 H20 IUK 49 
IUK H21 H21 H 0 1 N N N -21.142 15.389 16.403 -2.281 -1.876 -3.949 H21 IUK 50 
IUK H22 H22 H 0 1 N N N -20.101 18.272 15.119 -3.689 -2.662 -0.650 H22 IUK 51 
IUK H23 H23 H 0 1 N N N -16.505 19.792 16.786 2.918  -0.500 -0.435 H23 IUK 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 
IUK N16 C12 SING N N 1  
IUK N16 S17 SING N N 2  
IUK C35 C13 SING N N 3  
IUK C12 C13 DOUB Y N 4  
IUK C12 C11 SING Y N 5  
IUK C13 C14 SING Y N 6  
IUK C11 C10 DOUB Y N 7  
IUK O28 S17 DOUB N N 8  
IUK C14 C15 DOUB Y N 9  
IUK C10 C15 SING Y N 10 
IUK C10 C9  SING N N 11 
IUK C9  O26 DOUB N N 12 
IUK C9  N8  SING N N 13 
IUK N8  C7  SING N N 14 
IUK C7  C2  SING N N 15 
IUK S17 O27 DOUB N N 16 
IUK S17 C18 SING N N 17 
IUK C19 C18 DOUB Y N 18 
IUK C19 C20 SING Y N 19 
IUK C18 C23 SING Y N 20 
IUK C2  C1  DOUB Y N 21 
IUK C2  C3  SING Y N 22 
IUK C20 C21 DOUB Y N 23 
IUK C1  N6  SING Y N 24 
IUK C23 C22 DOUB Y N 25 
IUK C3  C4  DOUB Y N 26 
IUK C21 C22 SING Y N 27 
IUK C21 C24 SING N N 28 
IUK N6  C5  DOUB Y N 29 
IUK C4  C5  SING Y N 30 
IUK C5  C25 SING N N 31 
IUK C14 H1  SING N N 32 
IUK C15 H2  SING N N 33 
IUK C1  H3  SING N N 34 
IUK C3  H4  SING N N 35 
IUK C7  H5  SING N N 36 
IUK C7  H6  SING N N 37 
IUK C4  H7  SING N N 38 
IUK C20 H8  SING N N 39 
IUK C24 H9  SING N N 40 
IUK C24 H10 SING N N 41 
IUK C24 H11 SING N N 42 
IUK C25 H12 SING N N 43 
IUK C25 H13 SING N N 44 
IUK C25 H14 SING N N 45 
IUK C11 H15 SING N N 46 
IUK C19 H16 SING N N 47 
IUK C22 H17 SING N N 48 
IUK C23 H18 SING N N 49 
IUK C35 H19 SING N N 50 
IUK C35 H20 SING N N 51 
IUK C35 H21 SING N N 52 
IUK N16 H22 SING N N 53 
IUK N8  H23 SING N N 54 
# 
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 
IUK InChI            InChI                1.06  "InChI=1S/C22H23N3O3S/c1-15-4-10-20(11-5-15)29(27,28)25-21-12-19(9-6-16(21)2)22(26)24-14-18-8-7-17(3)23-13-18/h4-13,25H,14H2,1-3H3,(H,24,26)" 
IUK InChIKey         InChI                1.06  ZKRBQBKMMRYJKN-UHFFFAOYSA-N                                                                                                                   
IUK SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)C(=O)NCc3ccc(C)nc3"                                                                                        
IUK SMILES           CACTVS               3.385 "Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)C(=O)NCc3ccc(C)nc3"                                                                                        
IUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C)C(=O)NCc3ccc(nc3)C"                                                                                          
IUK SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C)C(=O)NCc3ccc(nc3)C"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           IUK 
_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        "4-methyl-3-[(4-methylphenyl)sulfonylamino]-~{N}-[(6-methylpyridin-3-yl)methyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IUK "Create component" 2022-07-15 PDBJ 
IUK "Initial release"  2023-07-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      IUK 
_pdbx_chem_comp_synonyms.name         Y48 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
