data_A1ESD
# 
_chem_comp.id                                    A1ESD 
_chem_comp.name                                  "2-azanyl-N-[(2R)-1-[(3S)-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H42 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-24 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        546.704 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ESD 
_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        9UY3 
_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 
A1ESD C10 C1  C 0 1 Y N N N N N 97.282  90.537 130.429 5.161  -0.370 -0.477 C10 A1ESD 1  
A1ESD C13 C2  C 0 1 Y N N N N N 99.631  93.331 131.321 5.891  -3.619 0.944  C13 A1ESD 2  
A1ESD C15 C3  C 0 1 Y N N N N N 98.402  94.080 133.498 3.722  -4.593 0.594  C15 A1ESD 3  
A1ESD C17 C4  C 0 1 Y N N N N N 97.530  92.079 132.011 4.127  -2.342 -0.099 C17 A1ESD 4  
A1ESD C21 C5  C 0 1 N N N N N N 94.152  93.787 133.882 -0.189 -1.703 -0.959 C21 A1ESD 5  
A1ESD C22 C6  C 0 1 N N N N N N 93.354  95.084 133.896 -1.299 -2.297 -0.086 C22 A1ESD 6  
A1ESD C24 C7  C 0 1 N N S N N N 91.410  93.888 135.053 -2.828 -0.420 -0.712 C24 A1ESD 7  
A1ESD C26 C8  C 0 1 N N N N N N 90.826  93.900 136.485 -4.203 -0.067 -1.283 C26 A1ESD 8  
A1ESD C28 C9  C 0 1 Y N N N N N 90.968  96.458 137.239 -5.721 -0.294 0.694  C28 A1ESD 9  
A1ESD C01 C10 C 0 1 N N N N N N 93.559  89.583 128.214 5.047  3.255  0.510  C01 A1ESD 10 
A1ESD C02 C11 C 0 1 N N N N N N 92.341  90.389 128.642 3.542  3.524  0.437  C02 A1ESD 11 
A1ESD C03 C12 C 0 1 N N N N N N 91.187  89.439 128.931 3.291  4.805  -0.362 C03 A1ESD 12 
A1ESD C04 C13 C 0 1 N N N N N N 92.685  91.185 129.911 2.858  2.366  -0.242 C04 A1ESD 13 
A1ESD C07 C14 C 0 1 N N R N N N 94.439  91.482 131.823 1.832  0.156  -0.186 C07 A1ESD 14 
A1ESD C08 C15 C 0 1 N N N N N N 95.517  90.565 132.326 2.745  -0.407 -1.278 C08 A1ESD 15 
A1ESD C09 C16 C 0 1 Y N N N N N 96.768  91.041 131.599 3.982  -0.990 -0.646 C09 A1ESD 16 
A1ESD C12 C17 C 0 1 Y N N N N N 98.560  92.218 131.104 5.451  -2.432 0.369  C12 A1ESD 17 
A1ESD C14 C18 C 0 1 Y N N N N N 99.495  94.217 132.521 5.030  -4.689 1.049  C14 A1ESD 18 
A1ESD C16 C19 C 0 1 Y N N N N N 97.397  93.005 133.273 3.272  -3.438 0.017  C16 A1ESD 19 
A1ESD C18 C20 C 0 1 N N N N N N 93.400  91.501 132.917 0.542  0.629  -0.805 C18 A1ESD 20 
A1ESD C23 C21 C 0 1 N N N N N N 92.326  95.047 134.959 -2.661 -1.941 -0.687 C23 A1ESD 21 
A1ESD C25 C22 C 0 1 N N N N N N 92.210  92.579 134.923 -1.735 0.195  -1.592 C25 A1ESD 22 
A1ESD C27 C23 C 0 1 Y N N N N N 90.165  95.273 136.708 -5.270 -0.799 -0.512 C27 A1ESD 23 
A1ESD C29 C24 C 0 1 Y N N N N N 90.294  97.798 137.420 -6.700 -0.966 1.401  C29 A1ESD 24 
A1ESD C30 C25 C 0 1 Y N N N N N 88.814  97.927 137.083 -7.233 -2.140 0.901  C30 A1ESD 25 
A1ESD C31 C26 C 0 1 Y N N N N N 87.977  96.769 136.565 -6.786 -2.641 -0.308 C31 A1ESD 26 
A1ESD C32 C27 C 0 1 Y N N N N N 88.683  95.428 136.387 -5.799 -1.975 -1.010 C32 A1ESD 27 
A1ESD C33 C28 C 0 1 N N N N N N 90.285  94.142 133.955 -2.711 0.122  0.689  C33 A1ESD 28 
A1ESD C36 C29 C 0 1 N N N N N N 88.287  94.075 132.551 -2.553 1.990  2.245  C36 A1ESD 29 
A1ESD C38 C30 C 0 1 N N N N N N 87.455  91.836 133.254 -4.481 2.887  0.128  C38 A1ESD 30 
A1ESD C39 C31 C 0 1 N N N N N N 87.575  92.705 135.354 -2.140 3.320  -0.316 C39 A1ESD 31 
A1ESD N06 N1  N 0 1 N N N N N N 93.922  90.868 130.616 2.498  1.282  0.474  N06 A1ESD 32 
A1ESD N11 N2  N 0 1 Y N N N N N 98.407  91.266 130.135 6.051  -1.216 0.127  N11 A1ESD 33 
A1ESD N20 N3  N 0 1 N N N N N N 93.268  92.593 133.864 -0.425 -0.260 -1.107 N20 A1ESD 34 
A1ESD N35 N4  N 0 1 N N N N N N 89.012  93.480 133.648 -2.814 1.447  0.910  N35 A1ESD 35 
A1ESD N37 N5  N 0 1 N N N N N N 88.407  92.347 134.227 -3.163 2.285  -0.112 N37 A1ESD 36 
A1ESD N40 N6  N 0 1 N N N N N N 91.971  91.266 127.550 3.007  3.682  1.796  N40 A1ESD 37 
A1ESD O05 O1  O 0 1 N N N N N N 91.959  92.026 130.296 2.630  2.410  -1.432 O05 A1ESD 38 
A1ESD O19 O2  O 0 1 N N N N N N 92.676  90.604 132.999 0.373  1.808  -1.030 O19 A1ESD 39 
A1ESD O34 O3  O 0 1 N N N N N N 90.451  95.073 133.262 -2.523 -0.635 1.618  O34 A1ESD 40 
A1ESD H1  H1  H 0 1 N N N N N N 96.877  89.721 129.849 5.376  0.644  -0.779 H1  A1ESD 41 
A1ESD H2  H2  H 0 1 N N N N N N 100.447 93.459 130.626 6.907  -3.704 1.301  H2  A1ESD 42 
A1ESD H3  H3  H 0 1 N N N N N N 98.332  94.739 134.351 3.059  -5.441 0.684  H3  A1ESD 43 
A1ESD H4  H4  H 0 1 N N N N N N 94.784  93.748 134.782 0.777  -1.868 -0.484 H4  A1ESD 44 
A1ESD H5  H5  H 0 1 N N N N N N 94.789  93.771 132.986 -0.200 -2.180 -1.939 H5  A1ESD 45 
A1ESD H6  H6  H 0 1 N N N N N N 94.036  95.927 134.081 -1.191 -3.381 -0.047 H6  A1ESD 46 
A1ESD H7  H7  H 0 1 N N N N N N 92.862  95.217 132.921 -1.228 -1.887 0.921  H7  A1ESD 47 
A1ESD H8  H8  H 0 1 N N N N N N 90.077  93.102 136.591 -4.366 1.008  -1.199 H8  A1ESD 48 
A1ESD H9  H9  H 0 1 N N N N N N 91.631  93.748 137.219 -4.247 -0.359 -2.332 H9  A1ESD 49 
A1ESD H10 H10 H 0 1 N N N N N N 92.013  96.339 137.484 -5.305 0.622  1.085  H10 A1ESD 50 
A1ESD H11 H11 H 0 1 N N N N N N 93.858  88.909 129.030 5.542  4.093  1.001  H11 A1ESD 51 
A1ESD H12 H12 H 0 1 N N N N N N 93.311  88.991 127.321 5.226  2.343  1.079  H12 A1ESD 52 
A1ESD H13 H13 H 0 1 N N N N N N 94.388  90.267 127.981 5.444  3.138  -0.498 H13 A1ESD 53 
A1ESD H14 H14 H 0 1 N N N N N N 91.461  88.770 129.760 3.689  4.688  -1.370 H14 A1ESD 54 
A1ESD H15 H15 H 0 1 N N N N N N 90.295  90.020 129.209 2.220  4.996  -0.414 H15 A1ESD 55 
A1ESD H16 H16 H 0 1 N N N N N N 90.971  88.841 128.033 3.787  5.642  0.129  H16 A1ESD 56 
A1ESD H17 H17 H 0 1 N N N N N N 94.833  92.492 131.635 1.620  -0.621 0.548  H17 A1ESD 57 
A1ESD H18 H18 H 0 1 N N N N N N 95.291  89.519 132.073 2.216  -1.186 -1.827 H18 A1ESD 58 
A1ESD H19 H19 H 0 1 N N N N N N 95.636  90.661 133.415 3.029  0.392  -1.962 H19 A1ESD 59 
A1ESD H20 H20 H 0 1 N N N N N N 100.232 94.991 132.677 5.375  -5.612 1.490  H20 A1ESD 60 
A1ESD H21 H21 H 0 1 N N N N N N 96.585  92.863 133.970 2.257  -3.375 -0.348 H21 A1ESD 61 
A1ESD H22 H22 H 0 1 N N N N N N 92.858  95.112 135.920 -2.722 -2.330 -1.704 H22 A1ESD 62 
A1ESD H23 H23 H 0 1 N N N N N N 91.698  95.940 134.827 -3.452 -2.383 -0.082 H23 A1ESD 63 
A1ESD H24 H24 H 0 1 N N N N N N 91.504  91.768 134.691 -1.874 -0.125 -2.625 H24 A1ESD 64 
A1ESD H25 H25 H 0 1 N N N N N N 92.695  92.377 135.889 -1.790 1.283  -1.536 H25 A1ESD 65 
A1ESD H26 H26 H 0 1 N N N N N N 90.852  98.649 137.782 -7.049 -0.575 2.345  H26 A1ESD 66 
A1ESD H27 H27 H 0 1 N N N N N N 88.337  98.886 137.219 -7.997 -2.665 1.454  H27 A1ESD 67 
A1ESD H28 H28 H 0 1 N N N N N N 86.929  96.890 136.333 -7.202 -3.558 -0.699 H28 A1ESD 68 
A1ESD H29 H29 H 0 1 N N N N N N 88.124  94.576 136.028 -5.450 -2.367 -1.954 H29 A1ESD 69 
A1ESD H30 H30 H 0 1 N N N N N N 87.350  93.522 132.387 -1.497 2.243  2.335  H30 A1ESD 70 
A1ESD H31 H31 H 0 1 N N N N N N 88.057  95.124 132.790 -3.155 2.886  2.397  H31 A1ESD 71 
A1ESD H32 H32 H 0 1 N N N N N N 88.902  94.033 131.640 -2.814 1.245  2.997  H32 A1ESD 72 
A1ESD H33 H33 H 0 1 N N N N N N 86.954  90.946 133.663 -4.437 3.517  1.016  H33 A1ESD 73 
A1ESD H34 H34 H 0 1 N N N N N N 86.705  92.610 133.034 -4.766 3.492  -0.733 H34 A1ESD 74 
A1ESD H35 H35 H 0 1 N N N N N N 87.986  91.566 132.329 -5.219 2.099  0.278  H35 A1ESD 75 
A1ESD H36 H36 H 0 1 N N N N N N 88.204  93.109 136.161 -2.035 3.911  0.593  H36 A1ESD 76 
A1ESD H37 H37 H 0 1 N N N N N N 86.844  93.466 135.043 -1.188 2.847  -0.555 H37 A1ESD 77 
A1ESD H38 H38 H 0 1 N N N N N N 87.044  91.812 135.716 -2.440 3.969  -1.139 H38 A1ESD 78 
A1ESD H39 H39 H 0 1 N N N N N N 94.480  90.140 130.219 2.680  1.247  1.426  H39 A1ESD 79 
A1ESD H40 H40 H 0 1 N N N N N N 99.009  91.125 129.349 6.968  -0.992 0.352  H40 A1ESD 80 
A1ESD H41 H41 H 0 1 N N N N N N 91.171  91.806 127.812 3.494  4.411  2.295  H41 A1ESD 81 
A1ESD H42 H42 H 0 1 N N N N N N 92.733  91.879 127.342 2.014  3.861  1.774  H42 A1ESD 82 
# 
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 
A1ESD N40 C02 SING N N 1  
A1ESD C01 C02 SING N N 2  
A1ESD C02 C03 SING N N 3  
A1ESD C02 C04 SING N N 4  
A1ESD C04 O05 DOUB N N 5  
A1ESD C04 N06 SING N N 6  
A1ESD N11 C10 SING Y N 7  
A1ESD N11 C12 SING Y N 8  
A1ESD C10 C09 DOUB Y N 9  
A1ESD N06 C07 SING N N 10 
A1ESD C12 C13 DOUB Y N 11 
A1ESD C12 C17 SING Y N 12 
A1ESD C13 C14 SING Y N 13 
A1ESD C09 C17 SING Y N 14 
A1ESD C09 C08 SING N N 15 
A1ESD C07 C08 SING N N 16 
A1ESD C07 C18 SING N N 17 
A1ESD C17 C16 DOUB Y N 18 
A1ESD C14 C15 DOUB Y N 19 
A1ESD C36 N35 SING N N 20 
A1ESD C18 O19 DOUB N N 21 
A1ESD C18 N20 SING N N 22 
A1ESD C38 N37 SING N N 23 
A1ESD O34 C33 DOUB N N 24 
A1ESD C16 C15 SING Y N 25 
A1ESD N35 C33 SING N N 26 
A1ESD N35 N37 SING N N 27 
A1ESD N20 C21 SING N N 28 
A1ESD N20 C25 SING N N 29 
A1ESD C21 C22 SING N N 30 
A1ESD C22 C23 SING N N 31 
A1ESD C33 C24 SING N N 32 
A1ESD N37 C39 SING N N 33 
A1ESD C25 C24 SING N N 34 
A1ESD C23 C24 SING N N 35 
A1ESD C24 C26 SING N N 36 
A1ESD C32 C31 DOUB Y N 37 
A1ESD C32 C27 SING Y N 38 
A1ESD C26 C27 SING N N 39 
A1ESD C31 C30 SING Y N 40 
A1ESD C27 C28 DOUB Y N 41 
A1ESD C30 C29 DOUB Y N 42 
A1ESD C28 C29 SING Y N 43 
A1ESD C10 H1  SING N N 44 
A1ESD C13 H2  SING N N 45 
A1ESD C15 H3  SING N N 46 
A1ESD C21 H4  SING N N 47 
A1ESD C21 H5  SING N N 48 
A1ESD C22 H6  SING N N 49 
A1ESD C22 H7  SING N N 50 
A1ESD C26 H8  SING N N 51 
A1ESD C26 H9  SING N N 52 
A1ESD C28 H10 SING N N 53 
A1ESD C01 H11 SING N N 54 
A1ESD C01 H12 SING N N 55 
A1ESD C01 H13 SING N N 56 
A1ESD C03 H14 SING N N 57 
A1ESD C03 H15 SING N N 58 
A1ESD C03 H16 SING N N 59 
A1ESD C07 H17 SING N N 60 
A1ESD C08 H18 SING N N 61 
A1ESD C08 H19 SING N N 62 
A1ESD C14 H20 SING N N 63 
A1ESD C16 H21 SING N N 64 
A1ESD C23 H22 SING N N 65 
A1ESD C23 H23 SING N N 66 
A1ESD C25 H24 SING N N 67 
A1ESD C25 H25 SING N N 68 
A1ESD C29 H26 SING N N 69 
A1ESD C30 H27 SING N N 70 
A1ESD C31 H28 SING N N 71 
A1ESD C32 H29 SING N N 72 
A1ESD C36 H30 SING N N 73 
A1ESD C36 H31 SING N N 74 
A1ESD C36 H32 SING N N 75 
A1ESD C38 H33 SING N N 76 
A1ESD C38 H34 SING N N 77 
A1ESD C38 H35 SING N N 78 
A1ESD C39 H36 SING N N 79 
A1ESD C39 H37 SING N N 80 
A1ESD C39 H38 SING N N 81 
A1ESD N06 H39 SING N N 82 
A1ESD N11 H40 SING N N 83 
A1ESD N40 H41 SING N N 84 
A1ESD N40 H42 SING N N 85 
# 
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 
A1ESD InChI            InChI                1.06  "InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31+/m1/s1" 
A1ESD InChIKey         InChI                1.06  VQPFSIRUEPQQPP-NEEKEDPPSA-N                                                                                                                                                                                             
A1ESD SMILES_CANONICAL CACTVS               3.385 "CN(C)N(C)C(=O)[C@@]1(CCCN(C1)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)Cc4ccccc4"                                                                                                                                   
A1ESD SMILES           CACTVS               3.385 "CN(C)N(C)C(=O)[C]1(CCCN(C1)C(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)Cc4ccccc4"                                                                                                                                       
A1ESD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N3CCC[C@@](C3)(Cc4ccccc4)C(=O)N(C)N(C)C)N"                                                                                                                                    
A1ESD SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)N3CCCC(C3)(Cc4ccccc4)C(=O)N(C)N(C)C)N"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1ESD 
_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-azanyl-~{N}-[(2~{R})-1-[(3~{S})-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-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 
A1ESD "Create component" 2025-06-24 PDBC 
A1ESD "Initial release"  2025-07-02 RCSB 
# 
