data_IAY
# 
_chem_comp.id                                    IAY 
_chem_comp.name                                  "4-(6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyridin-2-yl)morpholine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-25 
_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                        350.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IAY 
_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        5SDX 
_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 
IAY C11 C1  C 0 1 N N N 29.595 -42.117 -18.435 6.900  -0.396 0.579  C11 IAY 1  
IAY C13 C2  C 0 1 N N N 29.722 -46.333 -12.468 -0.032 0.839  0.363  C13 IAY 2  
IAY C15 C3  C 0 1 N N N 30.928 -48.269 -11.417 -1.719 -0.884 -0.213 C15 IAY 3  
IAY C17 C4  C 0 1 N N N 30.820 -49.902 -9.840  -3.600 -2.207 -0.277 C17 IAY 4  
IAY C18 C5  C 0 1 N N S 31.772 -48.888 -9.482  -3.714 -1.130 0.821  C18 IAY 5  
IAY C20 C6  C 0 1 N N N 29.268 -50.225 -11.779 -1.663 -2.689 -1.968 C20 IAY 6  
IAY C21 C7  C 0 1 Y N N 32.571 -48.724 -8.264  -4.882 -0.218 0.549  C21 IAY 7  
IAY C22 C8  C 0 1 Y N N 33.356 -47.591 -8.050  -6.075 -0.404 1.221  C22 IAY 8  
IAY C23 C9  C 0 1 Y N N 34.071 -47.394 -6.871  -7.147 0.433  0.971  C23 IAY 9  
IAY C24 C10 C 0 1 Y N N 33.974 -48.323 -5.845  -7.025 1.455  0.049  C24 IAY 10 
IAY C25 C11 C 0 1 Y N N 33.206 -49.464 -6.061  -5.832 1.641  -0.623 C25 IAY 11 
IAY C26 C12 C 0 1 Y N N 32.469 -49.660 -7.244  -4.759 0.808  -0.370 C26 IAY 12 
IAY C1  C13 C 0 1 Y N N 29.387 -44.480 -15.638 3.591  1.005  -0.270 C1  IAY 13 
IAY C2  C14 C 0 1 Y N N 27.972 -44.486 -15.918 3.808  2.341  -0.593 C2  IAY 14 
IAY C3  C15 C 0 1 Y N N 27.142 -45.144 -14.976 2.735  3.213  -0.604 C3  IAY 15 
IAY C4  C16 C 0 1 Y N N 27.784 -45.735 -13.864 1.476  2.719  -0.290 C4  IAY 16 
IAY C5  C17 C 0 1 Y N N 29.210 -45.645 -13.668 1.332  1.382  0.021  C5  IAY 17 
IAY N6  N1  N 0 1 Y N N 30.029 -45.063 -14.539 2.374  0.572  0.023  N6  IAY 18 
IAY N7  N2  N 0 1 N N N 30.181 -43.892 -16.639 4.659  0.116  -0.261 N7  IAY 19 
IAY C8  C18 C 0 1 N N N 31.408 -43.103 -16.316 4.216  -1.237 0.104  C8  IAY 20 
IAY C9  C19 C 0 1 N N N 31.474 -41.703 -16.950 5.410  -2.194 0.044  C9  IAY 21 
IAY O10 O1  O 0 1 N N N 30.833 -41.409 -18.205 6.444  -1.712 0.906  O10 IAY 22 
IAY C12 C20 C 0 1 N N N 29.391 -43.523 -17.841 5.721  0.578  0.645  C12 IAY 23 
IAY C14 C21 C 0 1 N N N 30.783 -47.337 -12.583 -0.355 -0.342 -0.554 C14 IAY 24 
IAY N16 N3  N 0 1 N N N 30.294 -49.511 -11.071 -2.276 -1.942 -0.867 N16 IAY 25 
IAY N19 N4  N 0 1 N N N 31.789 -47.905 -10.447 -2.447 -0.390 0.720  N19 IAY 26 
IAY H35 H1  H 0 1 N N N 28.788 -41.484 -18.037 7.666  -0.090 1.291  H35 IAY 27 
IAY H34 H2  H 0 1 N N N 29.482 -42.213 -19.525 7.318  -0.396 -0.428 H34 IAY 28 
IAY H39 H3  H 0 1 N N N 30.100 -45.551 -11.793 -0.041 0.507  1.400  H39 IAY 29 
IAY H38 H4  H 0 1 N N N 28.862 -46.835 -12.001 -0.778 1.621  0.225  H38 IAY 30 
IAY H1  H5  H 0 1 N N N 30.023 -49.963 -9.085  -3.635 -3.206 0.157  H1  IAY 31 
IAY H42 H6  H 0 1 N N N 31.317 -50.880 -9.929  -4.387 -2.084 -1.021 H42 IAY 32 
IAY H2  H7  H 0 1 N N N 32.587 -49.435 -9.979  -3.809 -1.593 1.803  H2  IAY 33 
IAY H44 H8  H 0 1 N N N 29.014 -51.143 -11.229 -0.683 -2.268 -2.191 H44 IAY 34 
IAY H43 H9  H 0 1 N N N 28.374 -49.591 -11.867 -1.553 -3.734 -1.682 H43 IAY 35 
IAY H45 H10 H 0 1 N N N 29.631 -50.488 -12.784 -2.298 -2.619 -2.852 H45 IAY 36 
IAY H46 H11 H 0 1 N N N 33.411 -46.841 -8.825  -6.170 -1.203 1.942  H46 IAY 37 
IAY H47 H12 H 0 1 N N N 34.698 -46.522 -6.756  -8.079 0.287  1.496  H47 IAY 38 
IAY H48 H13 H 0 1 N N N 34.481 -48.165 -4.904  -7.863 2.108  -0.147 H48 IAY 39 
IAY H49 H14 H 0 1 N N N 33.175 -50.225 -5.295  -5.737 2.440  -1.344 H49 IAY 40 
IAY H50 H15 H 0 1 N N N 31.833 -50.526 -7.356  -3.825 0.956  -0.892 H50 IAY 41 
IAY H27 H16 H 0 1 N N N 27.566 -44.013 -16.800 4.801  2.691  -0.831 H27 IAY 42 
IAY H28 H17 H 0 1 N N N 26.070 -45.192 -15.102 2.873  4.255  -0.850 H28 IAY 43 
IAY H29 H18 H 0 1 N N N 27.189 -46.270 -13.139 0.617  3.374  -0.289 H29 IAY 44 
IAY H31 H19 H 0 1 N N N 31.458 -42.984 -15.224 3.809  -1.226 1.115  H31 IAY 45 
IAY H30 H20 H 0 1 N N N 32.281 -43.675 -16.663 3.448  -1.569 -0.595 H30 IAY 46 
IAY H33 H21 H 0 1 N N N 31.043 -41.009 -16.213 5.098  -3.186 0.369  H33 IAY 47 
IAY H32 H22 H 0 1 N N N 32.541 -41.476 -17.087 5.783  -2.245 -0.979 H32 IAY 48 
IAY H36 H23 H 0 1 N N N 29.636 -44.250 -18.629 5.338  0.618  1.664  H36 IAY 49 
IAY H37 H24 H 0 1 N N N 28.328 -43.615 -17.575 6.052  1.571  0.340  H37 IAY 50 
IAY H40 H25 H 0 1 N N N 30.578 -47.944 -13.477 -0.346 -0.009 -1.592 H40 IAY 51 
IAY H41 H26 H 0 1 N N N 31.738 -46.806 -12.712 0.391  -1.124 -0.417 H41 IAY 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 
IAY C1  C2  DOUB Y N 1  
IAY C2  C3  SING Y N 2  
IAY C3  C4  DOUB Y N 3  
IAY C4  C5  SING Y N 4  
IAY C1  N6  SING Y N 5  
IAY C5  N6  DOUB Y N 6  
IAY C1  N7  SING N N 7  
IAY N7  C8  SING N N 8  
IAY C8  C9  SING N N 9  
IAY C9  O10 SING N N 10 
IAY O10 C11 SING N N 11 
IAY N7  C12 SING N N 12 
IAY C11 C12 SING N N 13 
IAY C5  C13 SING N N 14 
IAY C13 C14 SING N N 15 
IAY C14 C15 SING N N 16 
IAY C15 N16 SING N N 17 
IAY N16 C17 SING N N 18 
IAY C17 C18 SING N N 19 
IAY C15 N19 DOUB N N 20 
IAY C18 N19 SING N N 21 
IAY N16 C20 SING N N 22 
IAY C18 C21 SING N N 23 
IAY C21 C22 DOUB Y N 24 
IAY C22 C23 SING Y N 25 
IAY C23 C24 DOUB Y N 26 
IAY C24 C25 SING Y N 27 
IAY C21 C26 SING Y N 28 
IAY C25 C26 DOUB Y N 29 
IAY C11 H35 SING N N 30 
IAY C11 H34 SING N N 31 
IAY C13 H39 SING N N 32 
IAY C13 H38 SING N N 33 
IAY C17 H1  SING N N 34 
IAY C17 H42 SING N N 35 
IAY C18 H2  SING N N 36 
IAY C20 H44 SING N N 37 
IAY C20 H43 SING N N 38 
IAY C20 H45 SING N N 39 
IAY C22 H46 SING N N 40 
IAY C23 H47 SING N N 41 
IAY C24 H48 SING N N 42 
IAY C25 H49 SING N N 43 
IAY C26 H50 SING N N 44 
IAY C2  H27 SING N N 45 
IAY C3  H28 SING N N 46 
IAY C4  H29 SING N N 47 
IAY C8  H31 SING N N 48 
IAY C8  H30 SING N N 49 
IAY C9  H33 SING N N 50 
IAY C9  H32 SING N N 51 
IAY C12 H36 SING N N 52 
IAY C12 H37 SING N N 53 
IAY C14 H40 SING N N 54 
IAY C14 H41 SING N N 55 
# 
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 
IAY SMILES           ACDLabs              12.01 "CN1CC(N=C1CCc1nc(ccc1)N1CCOCC1)c1ccccc1"                                                                                              
IAY InChI            InChI                1.03  "InChI=1S/C21H26N4O/c1-24-16-19(17-6-3-2-4-7-17)23-20(24)11-10-18-8-5-9-21(22-18)25-12-14-26-15-13-25/h2-9,19H,10-16H2,1H3/t19-/m1/s1" 
IAY InChIKey         InChI                1.03  FXPAXXJJKNGQFU-LJQANCHMSA-N                                                                                                            
IAY SMILES_CANONICAL CACTVS               3.385 "CN1C[C@@H](N=C1CCc2cccc(n2)N3CCOCC3)c4ccccc4"                                                                                         
IAY SMILES           CACTVS               3.385 "CN1C[CH](N=C1CCc2cccc(n2)N3CCOCC3)c4ccccc4"                                                                                           
IAY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CC(N=C1CCc2cccc(n2)N3CCOCC3)c4ccccc4"                                                                                              
IAY SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CC(N=C1CCc2cccc(n2)N3CCOCC3)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 
IAY "SYSTEMATIC NAME" ACDLabs              12.01 "4-(6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyridin-2-yl)morpholine" 
IAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[6-[2-(1-methyl-4-phenyl-4,5-dihydroimidazol-2-yl)ethyl]pyridin-2-yl]morpholine"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IAY "Create component" 2022-01-25 RCSB 
IAY "Initial release"  2022-10-12 RCSB 
# 
