data_A1EDJ
# 
_chem_comp.id                                    A1EDJ 
_chem_comp.name                                  "3-[(~{R})-(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]-6-methoxy-1~{H}-quinolin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H37 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-12 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        527.660 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EDJ 
_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        9JVX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EDJ C10 C1  C 0 1 N N N N N N 146.483 111.486 119.772 -5.319 0.047  0.896  C10 A1EDJ 1  
A1EDJ C11 C2  C 0 1 N N N N N N 145.012 111.070 119.357 -5.775 0.938  -0.261 C11 A1EDJ 2  
A1EDJ C12 C3  C 0 1 N N N N N N 147.372 110.235 119.999 -5.592 0.755  2.225  C12 A1EDJ 3  
A1EDJ C13 C4  C 0 1 N N N N N N 147.225 113.299 120.873 -3.593 -1.006 -0.438 C13 A1EDJ 4  
A1EDJ C14 C5  C 0 1 N N N N N N 145.148 112.572 121.168 -3.109 1.031  0.777  C14 A1EDJ 5  
A1EDJ C15 C6  C 0 1 N N N N N N 144.957 109.628 118.847 -7.273 1.217  -0.130 C15 A1EDJ 6  
A1EDJ C16 C7  C 0 1 N N N N N N 146.631 109.115 120.751 -7.091 1.034  2.355  C16 A1EDJ 7  
A1EDJ C17 C8  C 0 1 N N N N N N 145.376 108.608 119.954 -7.547 1.925  1.198  C17 A1EDJ 8  
A1EDJ C18 C9  C 0 1 N N N N N N 147.173 114.162 122.167 -2.099 -1.330 -0.490 C18 A1EDJ 9  
A1EDJ C19 C10 C 0 1 N N N N N N 144.984 113.920 121.929 -1.614 0.706  0.725  C19 A1EDJ 10 
A1EDJ C20 C11 C 0 1 N N R N N N 145.942 113.409 123.931 0.111  -0.346 -0.609 C20 A1EDJ 11 
A1EDJ C21 C12 C 0 1 N N N N N N 144.951 113.909 125.100 0.867  0.957  -0.598 C21 A1EDJ 12 
A1EDJ C22 C13 C 0 1 Y N N N N N 147.327 113.359 124.623 0.376  -1.070 -1.903 C22 A1EDJ 13 
A1EDJ C23 C14 C 0 1 N N N N N N 143.851 114.950 124.858 1.865  1.153  0.299  C23 A1EDJ 14 
A1EDJ C24 C15 C 0 1 N N N N N N 145.075 113.337 126.529 0.538  1.969  -1.526 C24 A1EDJ 15 
A1EDJ C25 C16 C 0 1 N N N N N N 148.418 111.270 123.682 1.933  -2.838 -1.035 C25 A1EDJ 16 
A1EDJ C26 C17 C 0 1 Y N N N N N 142.922 115.396 125.987 2.580  2.430  0.283  C26 A1EDJ 17 
A1EDJ C27 C18 C 0 1 Y N N N N N 143.066 114.830 127.359 2.210  3.408  -0.659 C27 A1EDJ 18 
A1EDJ C28 C19 C 0 1 N N N N N N 149.720 110.549 124.123 1.074  -3.945 -0.419 C28 A1EDJ 19 
A1EDJ C29 C20 C 0 1 Y N N N N N 141.804 116.458 125.721 3.618  2.687  1.184  C29 A1EDJ 20 
A1EDJ C30 C21 C 0 1 Y N N N N N 142.136 115.270 128.520 2.882  4.625  -0.685 C30 A1EDJ 21 
A1EDJ C31 C22 C 0 1 Y N N N N N 150.892 110.897 123.228 1.862  -4.656 0.650  C31 A1EDJ 22 
A1EDJ C32 C23 C 0 1 Y N N N N N 140.881 116.906 126.852 4.272  3.902  1.141  C32 A1EDJ 23 
A1EDJ C33 C24 C 0 1 Y N N N N N 141.027 116.325 128.253 3.903  4.867  0.208  C33 A1EDJ 24 
A1EDJ C34 C25 C 0 1 Y N N N N N 151.744 109.773 122.643 1.813  -4.209 1.957  C34 A1EDJ 25 
A1EDJ C35 C26 C 0 1 Y N N N N N 151.239 112.365 122.923 2.630  -5.759 0.325  C35 A1EDJ 26 
A1EDJ C36 C27 C 0 1 Y N N N N N 152.935 110.098 121.742 2.537  -4.861 2.938  C36 A1EDJ 27 
A1EDJ C37 C28 C 0 1 Y N N N N N 152.432 112.695 122.024 3.353  -6.411 1.306  C37 A1EDJ 28 
A1EDJ C38 C29 C 0 1 Y N N N N N 153.280 111.570 121.432 3.309  -5.960 2.612  C38 A1EDJ 29 
A1EDJ C39 C30 C 0 1 N N N N N N 139.156 117.630 125.424 5.917  5.435  1.917  C39 A1EDJ 30 
A1EDJ N03 N1  N 0 1 N N N N N N 146.422 112.221 120.929 -3.880 -0.221 0.771  N03 A1EDJ 31 
A1EDJ N04 N2  N 0 1 N N N N N N 145.977 114.200 122.799 -1.328 -0.079 -0.483 N04 A1EDJ 32 
A1EDJ N05 N3  N 0 1 Y N N N N N 148.317 112.442 124.530 1.166  -2.147 -2.075 N05 A1EDJ 33 
A1EDJ N06 N4  N 0 1 Y N N N N N 147.682 114.262 125.538 -0.121 -0.778 -3.080 N06 A1EDJ 34 
A1EDJ N07 N5  N 0 1 N N N N N N 144.172 113.779 127.630 1.188  3.145  -1.549 N07 A1EDJ 35 
A1EDJ N08 N6  N 0 1 Y N N N N N 149.296 112.812 125.370 1.121  -2.456 -3.327 N08 A1EDJ 36 
A1EDJ N09 N7  N 0 1 Y N N N N N 148.906 113.927 125.996 0.342  -1.627 -3.931 N09 A1EDJ 37 
A1EDJ O01 O1  O 0 1 N N N N N N 145.897 112.522 126.823 -0.360 1.770  -2.327 O01 A1EDJ 38 
A1EDJ O02 O2  O 0 1 N N N N N N 139.876 117.863 126.610 5.282  4.158  2.015  O02 A1EDJ 39 
A1EDJ H1  H1  H 0 1 N N N N N N 146.915 112.077 118.951 -5.867 -0.895 0.868  H1  A1EDJ 40 
A1EDJ H2  H2  H 0 1 N N N N N N 144.662 111.744 118.561 -5.226 1.880  -0.231 H2  A1EDJ 41 
A1EDJ H3  H3  H 0 1 N N N N N N 144.354 111.164 120.233 -5.580 0.433  -1.207 H3  A1EDJ 42 
A1EDJ H4  H4  H 0 1 N N N N N N 147.695 109.849 119.021 -5.267 0.120  3.049  H4  A1EDJ 43 
A1EDJ H5  H5  H 0 1 N N N N N N 148.254 110.531 120.586 -5.044 1.697  2.254  H5  A1EDJ 44 
A1EDJ H6  H6  H 0 1 N N N N N N 148.260 112.958 120.720 -3.872 -0.430 -1.320 H6  A1EDJ 45 
A1EDJ H7  H7  H 0 1 N N N N N N 146.915 113.924 120.022 -4.166 -1.933 -0.413 H7  A1EDJ 46 
A1EDJ H8  H8  H 0 1 N N N N N N 144.628 112.656 120.203 -3.329 1.588  1.688  H8  A1EDJ 47 
A1EDJ H9  H9  H 0 1 N N N N N N 144.680 111.779 121.769 -3.382 1.630  -0.091 H9  A1EDJ 48 
A1EDJ H10 H10 H 0 1 N N N N N N 143.930 109.403 118.525 -7.598 1.852  -0.954 H10 A1EDJ 49 
A1EDJ H11 H11 H 0 1 N N N N N N 145.640 109.526 117.991 -7.822 0.275  -0.159 H11 A1EDJ 50 
A1EDJ H12 H12 H 0 1 N N N N N N 146.301 109.500 121.727 -7.639 0.092  2.326  H12 A1EDJ 51 
A1EDJ H13 H13 H 0 1 N N N N N N 147.321 108.272 120.903 -7.286 1.539  3.302  H13 A1EDJ 52 
A1EDJ H14 H14 H 0 1 N N N N N N 144.538 108.474 120.653 -6.998 2.867  1.227  H14 A1EDJ 53 
A1EDJ H15 H15 H 0 1 N N N N N N 145.617 107.645 119.481 -8.615 2.124  1.291  H15 A1EDJ 54 
A1EDJ H16 H16 H 0 1 N N N N N N 147.915 113.759 122.872 -1.826 -1.930 0.379  H16 A1EDJ 55 
A1EDJ H17 H17 H 0 1 N N N N N N 147.446 115.193 121.897 -1.879 -1.888 -1.400 H17 A1EDJ 56 
A1EDJ H18 H18 H 0 1 N N N N N N 144.941 114.730 121.186 -1.042 1.633  0.701  H18 A1EDJ 57 
A1EDJ H19 H19 H 0 1 N N N N N N 144.038 113.885 122.489 -1.336 0.130  1.608  H19 A1EDJ 58 
A1EDJ H20 H20 H 0 1 N N N N N N 145.652 112.380 123.671 0.440  -0.964 0.227  H20 A1EDJ 59 
A1EDJ H21 H21 H 0 1 N N N N N N 143.731 115.375 123.873 2.126  0.383  1.010  H21 A1EDJ 60 
A1EDJ H22 H22 H 0 1 N N N N N N 148.482 111.565 122.624 2.218  -2.127 -0.261 H22 A1EDJ 61 
A1EDJ H23 H23 H 0 1 N N N N N N 147.547 110.614 123.828 2.829  -3.276 -1.475 H23 A1EDJ 62 
A1EDJ H24 H24 H 0 1 N N N N N N 149.555 109.462 124.085 0.178  -3.507 0.020  H24 A1EDJ 63 
A1EDJ H25 H25 H 0 1 N N N N N N 149.960 110.848 125.154 0.788  -4.656 -1.194 H25 A1EDJ 64 
A1EDJ H26 H26 H 0 1 N N N N N N 141.685 116.876 124.732 3.906  1.940  1.909  H26 A1EDJ 65 
A1EDJ H27 H27 H 0 1 N N N N N N 142.258 114.846 129.506 2.604  5.381  -1.405 H27 A1EDJ 66 
A1EDJ H28 H28 H 0 1 N N N N N N 140.369 116.642 129.049 4.421  5.814  0.183  H28 A1EDJ 67 
A1EDJ H29 H29 H 0 1 N N N N N N 151.504 108.744 122.867 1.210  -3.351 2.212  H29 A1EDJ 68 
A1EDJ H30 H30 H 0 1 N N N N N N 150.641 113.161 123.343 2.665  -6.110 -0.696 H30 A1EDJ 69 
A1EDJ H31 H31 H 0 1 N N N N N N 153.532 109.301 121.324 2.499  -4.512 3.959  H31 A1EDJ 70 
A1EDJ H32 H32 H 0 1 N N N N N N 152.675 113.725 121.807 3.953  -7.273 1.052  H32 A1EDJ 71 
A1EDJ H33 H33 H 0 1 N N N N N N 154.121 111.805 120.796 3.875  -6.469 3.378  H33 A1EDJ 72 
A1EDJ H34 H34 H 0 1 N N N N N N 138.392 118.411 125.299 6.353  5.549  0.924  H34 A1EDJ 73 
A1EDJ H35 H35 H 0 1 N N N N N N 139.845 117.651 124.567 5.180  6.221  2.083  H35 A1EDJ 74 
A1EDJ H36 H36 H 0 1 N N N N N N 138.668 116.646 125.479 6.702  5.509  2.669  H36 A1EDJ 75 
A1EDJ H39 H39 H 0 1 N N N N N N 144.281 113.396 128.547 0.936  3.818  -2.201 H39 A1EDJ 76 
# 
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 
A1EDJ C15 C11 SING N N 1  
A1EDJ C15 C17 SING N N 2  
A1EDJ C11 C10 SING N N 3  
A1EDJ C10 C12 SING N N 4  
A1EDJ C10 N03 SING N N 5  
A1EDJ C17 C16 SING N N 6  
A1EDJ C12 C16 SING N N 7  
A1EDJ C13 N03 SING N N 8  
A1EDJ C13 C18 SING N N 9  
A1EDJ N03 C14 SING N N 10 
A1EDJ C14 C19 SING N N 11 
A1EDJ C38 C36 DOUB Y N 12 
A1EDJ C38 C37 SING Y N 13 
A1EDJ C36 C34 SING Y N 14 
A1EDJ C19 N04 SING N N 15 
A1EDJ C37 C35 DOUB Y N 16 
A1EDJ C18 N04 SING N N 17 
A1EDJ C34 C31 DOUB Y N 18 
A1EDJ N04 C20 SING N N 19 
A1EDJ C35 C31 SING Y N 20 
A1EDJ C31 C28 SING N N 21 
A1EDJ C25 C28 SING N N 22 
A1EDJ C25 N05 SING N N 23 
A1EDJ C20 C22 SING N N 24 
A1EDJ C20 C21 SING N N 25 
A1EDJ N05 C22 SING Y N 26 
A1EDJ N05 N08 SING Y N 27 
A1EDJ C22 N06 DOUB Y N 28 
A1EDJ C23 C21 DOUB N N 29 
A1EDJ C23 C26 SING N N 30 
A1EDJ C21 C24 SING N N 31 
A1EDJ N08 N09 DOUB Y N 32 
A1EDJ C39 O02 SING N N 33 
A1EDJ N06 N09 SING Y N 34 
A1EDJ C29 C26 DOUB Y N 35 
A1EDJ C29 C32 SING Y N 36 
A1EDJ C26 C27 SING Y N 37 
A1EDJ C24 O01 DOUB N N 38 
A1EDJ C24 N07 SING N N 39 
A1EDJ O02 C32 SING N N 40 
A1EDJ C32 C33 DOUB Y N 41 
A1EDJ C27 N07 SING N N 42 
A1EDJ C27 C30 DOUB Y N 43 
A1EDJ C33 C30 SING Y N 44 
A1EDJ C10 H1  SING N N 45 
A1EDJ C11 H2  SING N N 46 
A1EDJ C11 H3  SING N N 47 
A1EDJ C12 H4  SING N N 48 
A1EDJ C12 H5  SING N N 49 
A1EDJ C13 H6  SING N N 50 
A1EDJ C13 H7  SING N N 51 
A1EDJ C14 H8  SING N N 52 
A1EDJ C14 H9  SING N N 53 
A1EDJ C15 H10 SING N N 54 
A1EDJ C15 H11 SING N N 55 
A1EDJ C16 H12 SING N N 56 
A1EDJ C16 H13 SING N N 57 
A1EDJ C17 H14 SING N N 58 
A1EDJ C17 H15 SING N N 59 
A1EDJ C18 H16 SING N N 60 
A1EDJ C18 H17 SING N N 61 
A1EDJ C19 H18 SING N N 62 
A1EDJ C19 H19 SING N N 63 
A1EDJ C20 H20 SING N N 64 
A1EDJ C23 H21 SING N N 65 
A1EDJ C25 H22 SING N N 66 
A1EDJ C25 H23 SING N N 67 
A1EDJ C28 H24 SING N N 68 
A1EDJ C28 H25 SING N N 69 
A1EDJ C29 H26 SING N N 70 
A1EDJ C30 H27 SING N N 71 
A1EDJ C33 H28 SING N N 72 
A1EDJ C34 H29 SING N N 73 
A1EDJ C35 H30 SING N N 74 
A1EDJ C36 H31 SING N N 75 
A1EDJ C37 H32 SING N N 76 
A1EDJ C38 H33 SING N N 77 
A1EDJ C39 H34 SING N N 78 
A1EDJ C39 H35 SING N N 79 
A1EDJ C39 H36 SING N N 80 
A1EDJ N07 H39 SING N N 81 
# 
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 
A1EDJ InChI            InChI                1.06  "InChI=1S/C30H37N7O2/c1-39-25-12-13-27-23(20-25)21-26(30(38)31-27)28(36-18-16-35(17-19-36)24-10-6-3-7-11-24)29-32-33-34-37(29)15-14-22-8-4-2-5-9-22/h2,4-5,8-9,12-13,20-21,24,28H,3,6-7,10-11,14-19H2,1H3,(H,31,38)/t28-/m1/s1" 
A1EDJ InChIKey         InChI                1.06  ZVWPOIUAPXDLMB-MUUNZHRXSA-N                                                                                                                                                                                                     
A1EDJ SMILES_CANONICAL CACTVS               3.385 "COc1ccc2NC(=O)C(=Cc2c1)[C@@H](N3CCN(CC3)C4CCCCC4)c5nnnn5CCc6ccccc6"                                                                                                                                                            
A1EDJ SMILES           CACTVS               3.385 "COc1ccc2NC(=O)C(=Cc2c1)[CH](N3CCN(CC3)C4CCCCC4)c5nnnn5CCc6ccccc6"                                                                                                                                                              
A1EDJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)C=C(C(=O)N2)[C@H](c3nnnn3CCc4ccccc4)N5CCN(CC5)C6CCCCC6"                                                                                                                                                           
A1EDJ SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)C=C(C(=O)N2)C(c3nnnn3CCc4ccccc4)N5CCN(CC5)C6CCCCC6"                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EDJ 
_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        "3-[(~{R})-(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]-6-methoxy-1~{H}-quinolin-2-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 
A1EDJ "Create component" 2024-10-12 PDBC 
A1EDJ "Initial release"  2025-04-09 RCSB 
# 
