data_ILZ
# 
_chem_comp.id                                    ILZ 
_chem_comp.name                                  "4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H28 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-26 
_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                        396.486 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ILZ 
_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        5SFO 
_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 
ILZ C10 C1  C 0 1 Y N N 92.571 -14.495 5.346  7.176  1.792  -1.216 C10 ILZ 1  
ILZ C11 C2  C 0 1 Y N N 93.912 -14.377 5.604  6.077  2.024  -0.411 C11 ILZ 2  
ILZ C13 C3  C 0 1 N N N 93.498 -11.142 12.123 1.217  -0.660 1.337  C13 ILZ 3  
ILZ C17 C4  C 0 1 N N N 91.493 -8.201  15.120 -3.030 1.430  0.125  C17 ILZ 4  
ILZ C18 C5  C 0 1 N N N 92.015 -6.945  15.270 -4.078 0.589  -0.040 C18 ILZ 5  
ILZ C19 C6  C 0 1 N N N 91.517 -6.519  16.513 -5.295 1.320  0.489  C19 ILZ 6  
ILZ C21 C7  C 0 1 N N N 90.035 -9.626  16.547 -2.525 3.724  0.996  C21 ILZ 7  
ILZ C22 C8  C 0 1 N N N 91.521 -9.197  14.038 -1.633 1.114  -0.261 C22 ILZ 8  
ILZ C23 C9  C 0 1 N N N 92.914 -6.173  14.425 -4.043 -0.757 -0.616 C23 ILZ 9  
ILZ C27 C10 C 0 1 N N N 93.490 -3.887  13.549 -5.524 -2.766 -1.357 C27 ILZ 10 
ILZ C28 C11 C 0 1 N N N 92.202 -3.080  13.675 -6.812 -2.669 -0.519 C28 ILZ 11 
ILZ N1  N1  N 0 1 N N N 95.140 -11.871 10.491 3.459  -1.741 1.729  N1  ILZ 12 
ILZ C2  C12 C 0 1 N N N 95.167 -12.494 9.297  4.708  -1.993 0.990  C2  ILZ 13 
ILZ C3  C13 C 0 1 N N S 93.852 -12.821 8.998  4.426  -1.371 -0.393 C3  ILZ 14 
ILZ N4  N2  N 0 1 N N N 92.984 -12.432 10.014 3.059  -0.845 -0.269 N4  ILZ 15 
ILZ C5  C14 C 0 1 N N N 93.815 -11.829 10.914 2.599  -1.080 0.905  C5  ILZ 16 
ILZ C6  C15 C 0 1 N N N 96.265 -11.402 11.210 3.187  -2.137 3.113  C6  ILZ 17 
ILZ C7  C16 C 0 1 Y N N 93.448 -13.400 7.744  5.398  -0.257 -0.680 C7  ILZ 18 
ILZ C8  C17 C 0 1 Y N N 92.112 -13.569 7.484  6.491  -0.486 -1.494 C8  ILZ 19 
ILZ C9  C18 C 0 1 Y N N 91.655 -14.093 6.282  7.384  0.537  -1.758 C9  ILZ 20 
ILZ C12 C19 C 0 1 Y N N 94.391 -13.794 6.792  5.188  1.000  -0.143 C12 ILZ 21 
ILZ C14 C20 C 0 1 N N N 92.369 -10.167 12.119 0.516  0.055  0.180  C14 ILZ 22 
ILZ N15 N3  N 0 1 N N N 92.456 -9.153  13.116 -0.826 0.463  0.600  N15 ILZ 23 
ILZ N16 N4  N 0 1 N N N 90.777 -8.467  16.261 -3.428 2.612  0.691  N16 ILZ 24 
ILZ N20 N5  N 0 1 N N N 90.800 -7.479  17.082 -4.768 2.621  0.943  N20 ILZ 25 
ILZ O24 O1  O 0 1 N N N 90.650 -10.084 13.957 -1.217 1.442  -1.354 O24 ILZ 26 
ILZ N25 N6  N 0 1 N N N 92.915 -4.819  14.579 -5.191 -1.435 -0.816 N25 ILZ 27 
ILZ O26 O2  O 0 1 N N N 93.676 -6.740  13.614 -2.977 -1.264 -0.913 O26 ILZ 28 
ILZ C29 C21 C 0 1 N N N 91.725 -3.996  14.782 -6.618 -1.143 -0.582 C29 ILZ 29 
ILZ H36 H1  H 0 1 N N N 92.236 -14.905 4.405  7.871  2.592  -1.426 H36 ILZ 30 
ILZ H37 H2  H 0 1 N N N 94.621 -14.742 4.875  5.912  3.005  0.009  H37 ILZ 31 
ILZ H40 H3  H 0 1 N N N 93.262 -11.907 12.878 0.642  -1.541 1.621  H40 ILZ 32 
ILZ H39 H4  H 0 1 N N N 94.400 -10.591 12.428 1.293  0.015  2.189  H39 ILZ 33 
ILZ H44 H5  H 0 1 N N N 92.360 -6.259  17.170 -6.029 1.461  -0.305 H44 ILZ 34 
ILZ H1  H6  H 0 1 N N N 90.882 -5.633  16.364 -5.735 0.774  1.323  H1  ILZ 35 
ILZ H46 H7  H 0 1 N N N 89.578 -9.533  17.543 -2.532 4.435  0.170  H46 ILZ 36 
ILZ H45 H8  H 0 1 N N N 89.245 -9.752  15.791 -2.857 4.223  1.907  H45 ILZ 37 
ILZ H47 H9  H 0 1 N N N 90.701 -10.501 16.530 -1.514 3.343  1.139  H47 ILZ 38 
ILZ H48 H10 H 0 1 N N N 94.399 -3.355  13.866 -4.847 -3.556 -1.032 H48 ILZ 39 
ILZ H49 H11 H 0 1 N N N 93.655 -4.339  12.560 -5.700 -2.774 -2.433 H49 ILZ 40 
ILZ H50 H12 H 0 1 N N N 92.356 -2.038  13.991 -7.702 -3.020 -1.041 H50 ILZ 41 
ILZ H51 H13 H 0 1 N N N 91.571 -3.100  12.774 -6.715 -3.083 0.484  H51 ILZ 42 
ILZ H2  H14 H 0 1 N N N 95.577 -11.824 8.527  5.549  -1.495 1.472  H2  ILZ 43 
ILZ H30 H15 H 0 1 N N N 95.782 -13.404 9.356  4.893  -3.064 0.900  H30 ILZ 44 
ILZ H3  H16 H 0 1 N N N 93.971 -13.818 9.447  4.473  -2.132 -1.172 H3  ILZ 45 
ILZ H33 H17 H 0 1 N N N 95.932 -10.937 12.150 3.497  -1.339 3.787  H33 ILZ 46 
ILZ H32 H18 H 0 1 N N N 96.934 -12.246 11.435 2.120  -2.322 3.235  H32 ILZ 47 
ILZ H31 H19 H 0 1 N N N 96.803 -10.659 10.604 3.742  -3.046 3.346  H31 ILZ 48 
ILZ H34 H20 H 0 1 N N N 91.393 -13.286 8.238  6.649  -1.464 -1.924 H34 ILZ 49 
ILZ H35 H21 H 0 1 N N N 90.596 -14.182 6.088  8.242  0.356  -2.387 H35 ILZ 50 
ILZ H38 H22 H 0 1 N N N 95.449 -13.656 6.961  4.329  1.181  0.487  H38 ILZ 51 
ILZ H41 H23 H 0 1 N N N 92.342 -9.678  11.134 1.091  0.936  -0.105 H41 ILZ 52 
ILZ H42 H24 H 0 1 N N N 91.434 -10.724 12.278 0.441  -0.621 -0.672 H42 ILZ 53 
ILZ H43 H25 H 0 1 N N N 93.176 -8.459  13.114 -1.135 0.264  1.498  H43 ILZ 54 
ILZ H4  H26 H 0 1 N N N 89.870 -7.156  17.256 -4.954 2.763  1.925  H4  ILZ 55 
ILZ H53 H27 H 0 1 N N N 90.777 -4.510  14.567 -7.115 -0.672 -1.431 H53 ILZ 56 
ILZ H52 H28 H 0 1 N N N 91.668 -3.519  15.772 -6.814 -0.636 0.362  H52 ILZ 57 
# 
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 
ILZ N1  C2  SING N N 1  
ILZ C2  C3  SING N N 2  
ILZ C3  N4  SING N N 3  
ILZ N1  C5  SING N N 4  
ILZ N4  C5  DOUB N N 5  
ILZ N1  C6  SING N N 6  
ILZ C3  C7  SING N N 7  
ILZ C7  C8  DOUB Y N 8  
ILZ C8  C9  SING Y N 9  
ILZ C9  C10 DOUB Y N 10 
ILZ C10 C11 SING Y N 11 
ILZ C7  C12 SING Y N 12 
ILZ C11 C12 DOUB Y N 13 
ILZ C5  C13 SING N N 14 
ILZ C13 C14 SING N N 15 
ILZ C14 N15 SING N N 16 
ILZ N16 C17 SING N N 17 
ILZ C17 C18 DOUB N N 18 
ILZ C18 C19 SING N N 19 
ILZ N16 N20 SING N N 20 
ILZ C19 N20 SING N N 21 
ILZ N16 C21 SING N N 22 
ILZ N15 C22 SING N N 23 
ILZ C17 C22 SING N N 24 
ILZ C18 C23 SING N N 25 
ILZ C22 O24 DOUB N N 26 
ILZ C23 N25 SING N N 27 
ILZ C23 O26 DOUB N N 28 
ILZ N25 C27 SING N N 29 
ILZ C27 C28 SING N N 30 
ILZ N25 C29 SING N N 31 
ILZ C28 C29 SING N N 32 
ILZ C10 H36 SING N N 33 
ILZ C11 H37 SING N N 34 
ILZ C13 H40 SING N N 35 
ILZ C13 H39 SING N N 36 
ILZ C19 H44 SING N N 37 
ILZ C19 H1  SING N N 38 
ILZ C21 H46 SING N N 39 
ILZ C21 H45 SING N N 40 
ILZ C21 H47 SING N N 41 
ILZ C27 H48 SING N N 42 
ILZ C27 H49 SING N N 43 
ILZ C28 H50 SING N N 44 
ILZ C28 H51 SING N N 45 
ILZ C2  H2  SING N N 46 
ILZ C2  H30 SING N N 47 
ILZ C3  H3  SING N N 48 
ILZ C6  H33 SING N N 49 
ILZ C6  H32 SING N N 50 
ILZ C6  H31 SING N N 51 
ILZ C8  H34 SING N N 52 
ILZ C9  H35 SING N N 53 
ILZ C12 H38 SING N N 54 
ILZ C14 H41 SING N N 55 
ILZ C14 H42 SING N N 56 
ILZ N15 H43 SING N N 57 
ILZ N20 H4  SING N N 58 
ILZ C29 H53 SING N N 59 
ILZ C29 H52 SING N N 60 
# 
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 
ILZ SMILES           ACDLabs              12.01 "O=C(NCCC1=NC(CN1C)c1ccccc1)C1=C(CNN1C)C(=O)N1CCC1"                                                                                                                  
ILZ InChI            InChI                1.03  "InChI=1S/C21H28N6O2/c1-25-14-17(15-7-4-3-5-8-15)24-18(25)9-10-22-20(28)19-16(13-23-26(19)2)21(29)27-11-6-12-27/h3-5,7-8,17,23H,6,9-14H2,1-2H3,(H,22,28)/t17-/m1/s1" 
ILZ InChIKey         InChI                1.03  OXTMXHOZNMDBIP-QGZVFWFLSA-N                                                                                                                                          
ILZ SMILES_CANONICAL CACTVS               3.385 "CN1C[C@@H](N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4"                                                                                                             
ILZ SMILES           CACTVS               3.385 "CN1C[CH](N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4"                                                                                                               
ILZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CC(N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4"                                                                                                                  
ILZ SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CC(N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4"                                                                                                                  
# 
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 
ILZ "SYSTEMATIC NAME" ACDLabs              12.01 "4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide" 
ILZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-[2-(1-methyl-4-phenyl-4,5-dihydroimidazol-2-yl)ethyl]-1,5-dihydropyrazole-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 
ILZ "Create component" 2022-01-26 RCSB 
ILZ "Initial release"  2022-10-12 RCSB 
# 
