data_IKL
# 
_chem_comp.id                                    IKL 
_chem_comp.name                                  "2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-29 
_chem_comp.pdbx_modified_date                    2023-06-30 
_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                        350.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IKL 
_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        7ZC7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
IKL C10 C1  C 0 1 Y N N -12.743 -12.785 48.000 -1.626 -0.672 -1.530 C10 IKL 1  
IKL C13 C2  C 0 1 N N N -12.749 -15.165 49.803 1.401  -0.726 -0.274 C13 IKL 2  
IKL C20 C3  C 0 1 Y N N -9.862  -16.557 47.756 5.037  -0.040 -0.029 C20 IKL 3  
IKL C21 C4  C 0 1 N N N -8.780  -15.482 47.665 5.941  -1.173 -0.418 C21 IKL 4  
IKL C22 C5  C 0 1 N N N -7.536  -15.867 46.836 7.349  -0.607 -0.651 C22 IKL 5  
IKL C24 C6  C 0 1 N N N -8.594  -18.125 46.284 6.906  1.563  0.522  C24 IKL 6  
IKL C26 C7  C 0 1 Y N N -15.381 -11.989 47.946 -2.921 -0.976 0.899  C26 IKL 7  
IKL C01 C8  C 0 1 N N N -17.158 -8.249  44.484 -7.613 2.479  -0.607 C01 IKL 8  
IKL C02 C9  C 0 1 Y N N -16.254 -9.460  44.693 -6.663 1.379  -0.209 C02 IKL 9  
IKL N03 N1  N 0 1 Y N N -15.933 -9.955  45.880 -5.416 1.268  -0.590 N03 IKL 10 
IKL N04 N2  N 0 1 Y N N -15.110 -11.028 45.696 -4.880 0.114  -0.004 N04 IKL 11 
IKL C05 C10 C 0 1 Y N N -14.901 -11.219 44.400 -5.851 -0.462 0.741  C05 IKL 12 
IKL C06 C11 C 0 1 N N N -14.059 -12.316 43.723 -5.718 -1.727 1.550  C06 IKL 13 
IKL C07 C12 C 0 1 Y N N -15.615 -10.239 43.737 -6.961 0.304  0.635  C07 IKL 14 
IKL C08 C13 C 0 1 Y N N -14.574 -11.746 46.846 -3.571 -0.360 -0.162 C08 IKL 15 
IKL C09 C14 C 0 1 Y N N -13.242 -12.128 46.888 -2.917 -0.204 -1.377 C09 IKL 16 
IKL C11 C15 C 0 1 Y N N -13.547 -13.033 49.117 -0.985 -1.295 -0.475 C11 IKL 17 
IKL C12 C16 C 0 1 N N N -13.021 -13.787 50.362 0.421  -1.809 -0.646 C12 IKL 18 
IKL O14 O1  O 0 1 N N N -13.579 -16.001 49.835 0.997  0.356  0.095  O14 IKL 19 
IKL N15 N3  N 0 1 N N N -11.459 -15.355 49.189 2.726  -0.961 -0.350 N15 IKL 20 
IKL C16 C17 C 0 1 Y N N -11.065 -16.532 48.489 3.632  0.041  -0.005 C16 IKL 21 
IKL N17 N4  N 0 1 Y N N -11.740 -17.675 48.252 3.352  1.255  0.409  N17 IKL 22 
IKL O18 O2  O 0 1 Y N N -10.949 -18.438 47.427 4.360  1.895  0.631  O18 IKL 23 
IKL C19 C18 C 0 1 Y N N -9.817  -17.743 47.119 5.456  1.178  0.386  C19 IKL 24 
IKL C23 C19 C 0 1 N N N -7.741  -16.957 45.783 7.747  0.278  0.534  C23 IKL 25 
IKL C25 C20 C 0 1 Y N N -14.877 -12.631 49.066 -1.632 -1.446 0.738  C25 IKL 26 
IKL H1  H1  H 0 1 N N N -11.714 -13.112 48.005 -1.118 -0.555 -2.476 H1  IKL 27 
IKL H2  H2  H 0 1 N N N -8.448  -15.247 48.687 5.970  -1.912 0.383  H2  IKL 28 
IKL H3  H3  H 0 1 N N N -9.228  -14.586 47.210 5.575  -1.638 -1.334 H3  IKL 29 
IKL H4  H4  H 0 1 N N N -6.761  -16.216 47.535 8.060  -1.428 -0.746 H4  IKL 30 
IKL H5  H5  H 0 1 N N N -7.183  -14.962 46.319 7.355  -0.014 -1.565 H5  IKL 31 
IKL H6  H6  H 0 1 N N N -8.946  -18.687 45.406 7.199  2.193  -0.317 H6  IKL 32 
IKL H7  H7  H 0 1 N N N -7.953  -18.772 46.901 7.056  2.103  1.457  H7  IKL 33 
IKL H8  H8  H 0 1 N N N -16.414 -11.675 47.930 -3.425 -1.094 1.846  H8  IKL 34 
IKL H9  H9  H 0 1 N N N -17.490 -7.866  45.460 -8.141 2.193  -1.517 H9  IKL 35 
IKL H10 H10 H 0 1 N N N -16.601 -7.464  43.952 -8.334 2.644  0.194  H10 IKL 36 
IKL H11 H11 H 0 1 N N N -18.035 -8.544  43.889 -7.053 3.397  -0.785 H11 IKL 37 
IKL H12 H12 H 0 1 N N N -13.026 -11.960 43.596 -5.388 -1.480 2.559  H12 IKL 38 
IKL H13 H13 H 0 1 N N N -14.061 -13.219 44.351 -6.682 -2.232 1.596  H13 IKL 39 
IKL H14 H14 H 0 1 N N N -14.489 -12.553 42.739 -4.986 -2.384 1.079  H14 IKL 40 
IKL H15 H15 H 0 1 N N N -15.667 -10.103 42.667 -7.911 0.115  1.113  H15 IKL 41 
IKL H16 H16 H 0 1 N N N -12.593 -11.913 46.052 -3.417 0.282  -2.201 H16 IKL 42 
IKL H17 H17 H 0 1 N N N -12.102 -13.325 50.750 0.577  -2.099 -1.685 H17 IKL 43 
IKL H18 H18 H 0 1 N N N -13.779 -13.821 51.158 0.573  -2.674 -0.001 H18 IKL 44 
IKL H19 H19 H 0 1 N N N -10.795 -14.610 49.259 3.048  -1.827 -0.645 H19 IKL 45 
IKL H20 H20 H 0 1 N N N -6.756  -17.346 45.485 7.574  -0.260 1.467  H20 IKL 46 
IKL H21 H21 H 0 1 N N N -8.238  -16.510 44.909 8.803  0.535  0.454  H21 IKL 47 
IKL H22 H22 H 0 1 N N N -15.525 -12.821 49.909 -1.126 -1.925 1.563  H22 IKL 48 
# 
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 
IKL C06 C05 SING N N 1  
IKL C07 C05 DOUB Y N 2  
IKL C07 C02 SING Y N 3  
IKL C05 N04 SING Y N 4  
IKL C01 C02 SING N N 5  
IKL C02 N03 DOUB Y N 6  
IKL N04 N03 SING Y N 7  
IKL N04 C08 SING N N 8  
IKL C23 C24 SING N N 9  
IKL C23 C22 SING N N 10 
IKL C24 C19 SING N N 11 
IKL C22 C21 SING N N 12 
IKL C08 C09 DOUB Y N 13 
IKL C08 C26 SING Y N 14 
IKL C09 C10 SING Y N 15 
IKL C19 O18 SING Y N 16 
IKL C19 C20 DOUB Y N 17 
IKL O18 N17 SING Y N 18 
IKL C21 C20 SING N N 19 
IKL C20 C16 SING Y N 20 
IKL C26 C25 DOUB Y N 21 
IKL C10 C11 DOUB Y N 22 
IKL N17 C16 DOUB Y N 23 
IKL C16 N15 SING N N 24 
IKL C25 C11 SING Y N 25 
IKL C11 C12 SING N N 26 
IKL N15 C13 SING N N 27 
IKL C13 O14 DOUB N N 28 
IKL C13 C12 SING N N 29 
IKL C10 H1  SING N N 30 
IKL C21 H2  SING N N 31 
IKL C21 H3  SING N N 32 
IKL C22 H4  SING N N 33 
IKL C22 H5  SING N N 34 
IKL C24 H6  SING N N 35 
IKL C24 H7  SING N N 36 
IKL C26 H8  SING N N 37 
IKL C01 H9  SING N N 38 
IKL C01 H10 SING N N 39 
IKL C01 H11 SING N N 40 
IKL C06 H12 SING N N 41 
IKL C06 H13 SING N N 42 
IKL C06 H14 SING N N 43 
IKL C07 H15 SING N N 44 
IKL C09 H16 SING N N 45 
IKL C12 H17 SING N N 46 
IKL C12 H18 SING N N 47 
IKL N15 H19 SING N N 48 
IKL C23 H20 SING N N 49 
IKL C23 H21 SING N N 50 
IKL C25 H22 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 
IKL InChI            InChI                1.06  "InChI=1S/C20H22N4O2/c1-13-11-14(2)24(22-13)16-9-7-15(8-10-16)12-19(25)21-20-17-5-3-4-6-18(17)26-23-20/h7-11H,3-6,12H2,1-2H3,(H,21,23,25)" 
IKL InChIKey         InChI                1.06  JLOZOJOKMPVYPJ-UHFFFAOYSA-N                                                                                                                
IKL SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)n(n1)c2ccc(CC(=O)Nc3noc4CCCCc34)cc2"                                                                                              
IKL SMILES           CACTVS               3.385 "Cc1cc(C)n(n1)c2ccc(CC(=O)Nc3noc4CCCCc34)cc2"                                                                                              
IKL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(n(n1)c2ccc(cc2)CC(=O)Nc3c4c(on3)CCCC4)C"                                                                                            
IKL SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(n(n1)c2ccc(cc2)CC(=O)Nc3c4c(on3)CCCC4)C"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           IKL 
_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        "2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IKL "Create component"  2022-03-29 PDBE 
IKL "Modify descriptor" 2022-08-22 RCSB 
IKL "Initial release"   2023-07-05 RCSB 
# 
