data_79L
# 
_chem_comp.id                                    79L 
_chem_comp.name                                  "(2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H44 N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-09-16 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        584.704 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     79L 
_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        5L6A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
79L C29 C1  C 0 1 N N N N N N 59.481 -134.955 34.813 -4.672  -0.856 0.627  C29 79L 1  
79L O37 O1  O 0 1 N N N N N N 59.825 -136.136 34.874 -4.600  -1.803 1.381  O37 79L 2  
79L C30 C2  C 0 1 N N N N N N 58.322 -134.538 33.889 -5.964  -0.559 -0.089 C30 79L 3  
79L N31 N1  N 0 1 N N N N N N 57.064 -134.707 34.624 -6.975  -1.553 0.293  N31 79L 4  
79L O34 O2  O 0 1 N N N N N N 54.298 -134.337 34.543 -8.950  -3.493 -0.185 O34 79L 5  
79L C36 C3  C 0 1 N N N N N N 56.456 -133.386 34.914 -8.307  -1.164 -0.194 C36 79L 6  
79L C32 C4  C 0 1 N N N N N N 56.181 -135.534 33.770 -6.611  -2.890 -0.198 C32 79L 7  
79L C35 C5  C 0 1 N N N N N N 55.105 -133.610 35.488 -9.337  -2.195 0.275  C35 79L 8  
79L C33 C6  C 0 1 N N N N N N 54.799 -135.676 34.305 -7.658  -3.903 0.272  C33 79L 9  
79L N28 N2  N 0 1 N N N N N N 60.092 -133.943 35.471 -3.597  -0.066 0.434  N28 79L 10 
79L C27 C7  C 0 1 N N R N N N 61.238 -134.133 36.391 -2.342  -0.352 1.134  C27 79L 11 
79L C26 C8  C 0 1 N N N N N N 60.708 -134.718 37.721 -1.188  0.217  0.350  C26 79L 12 
79L O39 O3  O 0 1 N N N N N N 59.600 -134.373 38.133 -1.393  0.803  -0.692 O39 79L 13 
79L C38 C9  C 0 1 N N N N N N 62.344 -134.974 35.711 -2.378  0.286  2.524  C38 79L 14 
79L N25 N3  N 0 1 N N N N N N 61.511 -135.581 38.378 0.072   0.074  0.806  N25 79L 15 
79L C24 C10 C 0 1 N N S N N N 61.130 -136.180 39.669 1.194   0.627  0.043  C24 79L 16 
79L C40 C11 C 0 1 N N N N N N 60.600 -137.589 39.505 1.384   2.100  0.411  C40 79L 17 
79L C41 C12 C 0 1 Y N N N N N 59.283 -137.458 39.041 0.177   2.888  -0.028 C41 79L 18 
79L C48 C13 C 0 1 Y N N N N N 58.932 -137.876 37.754 0.138   3.442  -1.294 C48 79L 19 
79L C47 C14 C 0 1 Y N N N N N 57.619 -137.735 37.304 -0.968  4.164  -1.700 C47 79L 20 
79L C44 C15 C 0 1 Y N N N N N 56.650 -137.177 38.137 -2.040  4.333  -0.836 C44 79L 21 
79L O45 O4  O 0 1 N N N N N N 55.367 -137.041 37.695 -3.129  5.042  -1.232 O45 79L 22 
79L C46 C16 C 0 1 N N N N N N 54.428 -137.785 38.490 -4.195  5.175  -0.290 C46 79L 23 
79L C43 C17 C 0 1 Y N N N N N 56.998 -136.757 39.420 -1.999  3.775  0.434  C43 79L 24 
79L C42 C18 C 0 1 Y N N N N N 58.305 -136.903 39.869 -0.893  3.049  0.833  C42 79L 25 
79L C23 C19 C 0 1 N N N N N N 62.386 -136.216 40.524 2.450   -0.138 0.371  C23 79L 26 
79L O49 O5  O 0 1 N N N N N N 63.487 -136.414 40.009 2.412   -1.056 1.164  O49 79L 27 
79L N22 N4  N 0 1 N N N N N N 62.174 -135.999 41.828 3.616   0.196  -0.216 N22 79L 28 
79L C8  C20 C 0 1 N N S N N N 63.274 -135.946 42.790 4.837   -0.548 0.102  C8  79L 29 
79L C9  C21 C 0 1 N N S N N N 63.148 -137.047 43.871 5.475   0.035  1.365  C9  79L 30 
79L O21 O6  O 0 1 N N N N N N 61.785 -137.037 44.344 4.518   0.033  2.426  O21 79L 31 
79L C10 C22 C 0 1 N N R N N N 63.608 -138.559 43.495 6.683   -0.815 1.765  C10 79L 32 
79L C11 C23 C 0 1 N N N N N N 64.720 -138.553 42.401 6.210   -2.212 2.174  C11 79L 33 
79L C12 C24 C 0 1 N N N N N N 62.433 -139.287 42.828 7.403   -0.155 2.943  C12 79L 34 
79L O13 O7  O 0 1 N N N N N N 61.300 -139.155 43.698 8.581   -0.899 3.258  O13 79L 35 
79L C7  C25 C 0 1 N N N N N N 63.195 -134.594 43.497 5.821   -0.437 -1.064 C7  79L 36 
79L C6  C26 C 0 1 Y N N N N N 63.800 -133.532 42.783 5.233   -1.101 -2.282 C6  79L 37 
79L C5  C27 C 0 1 Y N N N N N 64.505 -133.654 41.574 5.459   -2.445 -2.514 C5  79L 38 
79L C4  C28 C 0 1 Y N N N N N 65.056 -132.532 40.958 4.915   -3.055 -3.629 C4  79L 39 
79L C3  C29 C 0 1 Y N N N N N 64.921 -131.270 41.530 4.145   -2.321 -4.512 C3  79L 40 
79L C2  C30 C 0 1 Y N N N N N 64.224 -131.135 42.726 3.918   -0.978 -4.279 C2  79L 41 
79L C1  C31 C 0 1 Y N N N N N 63.672 -132.258 43.342 4.462   -0.367 -3.165 C1  79L 42 
79L H1  H1  H 0 1 N N N N N N 58.316 -135.172 32.990 -6.311  0.437  0.187  H1  79L 43 
79L H2  H2  H 0 1 N N N N N N 58.442 -133.485 33.594 -5.801  -0.601 -1.166 H2  79L 44 
79L H4  H4  H 0 1 N N N N N N 57.081 -132.839 35.636 -8.567  -0.183 0.202  H4  79L 45 
79L H5  H5  H 0 1 N N N N N N 56.373 -132.803 33.985 -8.299  -1.128 -1.284 H5  79L 46 
79L H6  H6  H 0 1 N N N N N N 56.624 -136.537 33.680 -6.576  -2.881 -1.287 H6  79L 47 
79L H7  H7  H 0 1 N N N N N N 56.123 -135.068 32.775 -5.633  -3.168 0.196  H7  79L 48 
79L H8  H8  H 0 1 N N N N N N 54.633 -132.640 35.704 -10.316 -1.942 -0.131 H8  79L 49 
79L H9  H9  H 0 1 N N N N N N 55.193 -134.190 36.418 -9.383  -2.193 1.364  H9  79L 50 
79L H10 H10 H 0 1 N N N N N N 54.162 -136.193 33.573 -7.655  -3.951 1.361  H10 79L 51 
79L H11 H11 H 0 1 N N N N N N 54.815 -136.246 35.245 -7.423  -4.886 -0.137 H11 79L 52 
79L H12 H12 H 0 1 N N N N N N 59.751 -133.014 35.328 -3.654  0.692  -0.169 H12 79L 53 
79L H13 H13 H 0 1 N N N N N N 61.667 -133.145 36.614 -2.218  -1.430 1.233  H13 79L 54 
79L H14 H14 H 0 1 N N N N N N 63.186 -135.105 36.407 -2.502  1.365  2.426  H14 79L 55 
79L H15 H15 H 0 1 N N N N N N 61.939 -135.959 35.436 -3.213  -0.125 3.092  H15 79L 56 
79L H16 H16 H 0 1 N N N N N N 62.694 -134.456 34.806 -1.444  0.074  3.046  H16 79L 57 
79L H17 H17 H 0 1 N N N N N N 62.394 -135.822 37.975 0.236   -0.394 1.639  H17 79L 58 
79L H18 H18 H 0 1 N N N N N N 60.370 -135.558 40.163 0.985   0.543  -1.023 H18 79L 59 
79L H19 H19 H 0 1 N N N N N N 60.614 -138.117 40.470 1.505   2.193  1.491  H19 79L 60 
79L H20 H20 H 0 1 N N N N N N 61.208 -138.143 38.775 2.272   2.488  -0.088 H20 79L 61 
79L H21 H21 H 0 1 N N N N N N 59.680 -138.309 37.106 0.973   3.311  -1.967 H21 79L 62 
79L H22 H22 H 0 1 N N N N N N 57.353 -138.059 36.309 -0.997  4.598  -2.688 H22 79L 63 
79L H23 H23 H 0 1 N N N N N N 53.413 -137.640 38.091 -5.000  5.762  -0.733 H23 79L 64 
79L H24 H24 H 0 1 N N N N N N 54.686 -138.854 38.457 -4.570  4.186  -0.025 H24 79L 65 
79L H25 H25 H 0 1 N N N N N N 54.467 -137.430 39.531 -3.829  5.677  0.605  H25 79L 66 
79L H26 H26 H 0 1 N N N N N N 56.251 -136.318 40.065 -2.832  3.905  1.109  H26 79L 67 
79L H27 H27 H 0 1 N N N N N N 58.567 -136.584 40.867 -0.862  2.612  1.820  H27 79L 68 
79L H28 H28 H 0 1 N N N N N N 61.237 -135.870 42.153 3.647   0.930  -0.850 H28 79L 69 
79L H29 H29 H 0 1 N N N N N N 64.243 -136.043 42.278 4.590   -1.596 0.271  H29 79L 70 
79L H30 H30 H 0 1 N N N N N N 63.794 -136.739 44.706 5.799   1.057  1.170  H30 79L 71 
79L H31 H31 H 0 1 N N N N N N 61.676 -137.705 45.011 3.724   0.553  2.241  H31 79L 72 
79L H32 H32 H 0 1 N N N N N N 63.946 -139.088 44.398 7.366   -0.895 0.920  H32 79L 73 
79L H33 H33 H 0 1 N N N N N N 65.615 -138.046 42.790 5.527   -2.131 3.019  H33 79L 74 
79L H34 H34 H 0 1 N N N N N N 64.974 -139.589 42.131 5.698   -2.681 1.334  H34 79L 75 
79L H35 H35 H 0 1 N N N N N N 64.355 -138.021 41.510 7.071   -2.817 2.459  H35 79L 76 
79L H36 H36 H 0 1 N N N N N N 62.213 -138.831 41.852 7.677   0.865  2.676  H36 79L 77 
79L H37 H37 H 0 1 N N N N N N 62.679 -140.350 42.689 6.741   -0.138 3.809  H37 79L 78 
79L H38 H38 H 0 1 N N N N N N 60.552 -139.596 43.313 9.089   -0.537 3.997  H38 79L 79 
79L H39 H39 H 0 1 N N N N N N 63.696 -134.684 44.472 6.012   0.614  -1.280 H39 79L 80 
79L H40 H40 H 0 1 N N N N N N 62.134 -134.346 43.651 6.756   -0.929 -0.798 H40 79L 81 
79L H41 H41 H 0 1 N N N N N N 64.621 -134.626 41.118 6.061   -3.018 -1.825 H41 79L 82 
79L H42 H42 H 0 1 N N N N N N 65.593 -132.643 40.028 5.093   -4.105 -3.811 H42 79L 83 
79L H43 H43 H 0 1 N N N N N N 65.353 -130.404 41.050 3.720   -2.798 -5.383 H43 79L 84 
79L H44 H44 H 0 1 N N N N N N 64.110 -130.161 43.178 3.315   -0.405 -4.969 H44 79L 85 
79L H45 H45 H 0 1 N N N N N N 63.134 -132.140 44.271 4.281   0.682  -2.981 H45 79L 86 
# 
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 
79L C32 C33 SING N N 1  
79L C32 N31 SING N N 2  
79L C30 N31 SING N N 3  
79L C30 C29 SING N N 4  
79L C33 O34 SING N N 5  
79L O34 C35 SING N N 6  
79L N31 C36 SING N N 7  
79L C29 O37 DOUB N N 8  
79L C29 N28 SING N N 9  
79L C36 C35 SING N N 10 
79L N28 C27 SING N N 11 
79L C38 C27 SING N N 12 
79L C27 C26 SING N N 13 
79L C47 C48 DOUB Y N 14 
79L C47 C44 SING Y N 15 
79L O45 C44 SING N N 16 
79L O45 C46 SING N N 17 
79L C26 O39 DOUB N N 18 
79L C26 N25 SING N N 19 
79L C48 C41 SING Y N 20 
79L C44 C43 DOUB Y N 21 
79L N25 C24 SING N N 22 
79L C41 C40 SING N N 23 
79L C41 C42 DOUB Y N 24 
79L C43 C42 SING Y N 25 
79L C40 C24 SING N N 26 
79L C24 C23 SING N N 27 
79L O49 C23 DOUB N N 28 
79L C23 N22 SING N N 29 
79L C4  C3  DOUB Y N 30 
79L C4  C5  SING Y N 31 
79L C3  C2  SING Y N 32 
79L C5  C6  DOUB Y N 33 
79L N22 C8  SING N N 34 
79L C11 C10 SING N N 35 
79L C2  C1  DOUB Y N 36 
79L C6  C1  SING Y N 37 
79L C6  C7  SING N N 38 
79L C8  C7  SING N N 39 
79L C8  C9  SING N N 40 
79L C12 C10 SING N N 41 
79L C12 O13 SING N N 42 
79L C10 C9  SING N N 43 
79L C9  O21 SING N N 44 
79L C30 H1  SING N N 45 
79L C30 H2  SING N N 46 
79L C36 H4  SING N N 47 
79L C36 H5  SING N N 48 
79L C32 H6  SING N N 49 
79L C32 H7  SING N N 50 
79L C35 H8  SING N N 51 
79L C35 H9  SING N N 52 
79L C33 H10 SING N N 53 
79L C33 H11 SING N N 54 
79L N28 H12 SING N N 55 
79L C27 H13 SING N N 56 
79L C38 H14 SING N N 57 
79L C38 H15 SING N N 58 
79L C38 H16 SING N N 59 
79L N25 H17 SING N N 60 
79L C24 H18 SING N N 61 
79L C40 H19 SING N N 62 
79L C40 H20 SING N N 63 
79L C48 H21 SING N N 64 
79L C47 H22 SING N N 65 
79L C46 H23 SING N N 66 
79L C46 H24 SING N N 67 
79L C46 H25 SING N N 68 
79L C43 H26 SING N N 69 
79L C42 H27 SING N N 70 
79L N22 H28 SING N N 71 
79L C8  H29 SING N N 72 
79L C9  H30 SING N N 73 
79L O21 H31 SING N N 74 
79L C10 H32 SING N N 75 
79L C11 H33 SING N N 76 
79L C11 H34 SING N N 77 
79L C11 H35 SING N N 78 
79L C12 H36 SING N N 79 
79L C12 H37 SING N N 80 
79L O13 H38 SING N N 81 
79L C7  H39 SING N N 82 
79L C7  H40 SING N N 83 
79L C5  H41 SING N N 84 
79L C4  H42 SING N N 85 
79L C3  H43 SING N N 86 
79L C2  H44 SING N N 87 
79L C1  H45 SING N N 88 
# 
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 
79L InChI            InChI                1.03  "InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+,29+/m1/s1" 
79L InChIKey         InChI                1.03  SLVOSRJOLWNALP-UPQXLTCGSA-N                                                                                                                                                                                                                           
79L SMILES_CANONICAL CACTVS               3.385 "COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)cc1"                                                                                                                                                        
79L SMILES           CACTVS               3.385 "COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO)cc1"                                                                                                                                                                
79L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)CN3CCOCC3)O"                                                                                                                                                         
79L SMILES           "OpenEye OEToolkits" 2.0.5 "CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3)O"                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           79L 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.5 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
79L "Create component" 2016-09-16 EBI  
79L "Initial release"  2016-11-09 RCSB 
79L "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 79L THR None "Covalent chemical modification" "Amino-acid backbone"   N-terminal     C10 N   ? ? 
2 79L THR None "Covalent chemical modification" "Amino-acid side chain" "Any position" C9  OG1 ? ? 
# 
