data_UYI
# 
_chem_comp.id                                    UYI 
_chem_comp.name                                  Anamorelin 
_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                         "2-azanyl-N-[(2R)-1-[(3R)-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide; DB06645" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-27 
_chem_comp.pdbx_modified_date                    2025-11-19 
_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                     UYI 
_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        8JSR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_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 
UYI C10 C1  C 0 1 Y N N N N N 139.785 136.113 177.531 -4.481 0.508  -1.330 C10 UYI 1  
UYI C13 C2  C 0 1 Y N N N N N 142.728 137.235 179.453 -5.754 3.792  -0.492 C13 UYI 2  
UYI C15 C3  C 0 1 Y N N N N N 141.532 137.989 181.417 -3.734 4.655  0.483  C15 UYI 3  
UYI C17 C4  C 0 1 Y N N N N N 140.245 137.047 179.556 -3.766 2.425  -0.375 C17 UYI 4  
UYI C21 C5  C 0 1 N N N N N N 136.578 139.742 183.097 0.211  1.556  1.425  C21 UYI 5  
UYI C22 C6  C 0 1 N N N N N N 135.351 140.459 183.698 1.264  2.241  0.548  C22 UYI 6  
UYI C24 C7  C 0 1 N N R N N N 134.867 141.618 181.508 2.799  0.286  0.825  C24 UYI 7  
UYI C26 C8  C 0 1 N N N N N N 134.803 143.071 180.869 4.205  -0.148 1.242  C26 UYI 8  
UYI C28 C9  C 0 1 Y N N N N N 135.787 143.207 178.469 5.778  1.787  1.029  C28 UYI 9  
UYI C01 C10 C 0 1 N N N N N N 133.620 137.701 176.095 -5.125 -3.112 -0.548 C01 UYI 10 
UYI C02 C11 C 0 1 N N N N N N 134.594 138.907 176.240 -3.870 -3.460 0.254  C02 UYI 11 
UYI C03 C12 C 0 1 N N N N N N 135.086 139.302 174.833 -3.262 -4.756 -0.285 C03 UYI 12 
UYI C04 C13 C 0 1 N N N N N N 135.813 138.534 177.141 -2.866 -2.343 0.125  C04 UYI 13 
UYI C07 C14 C 0 1 N N R N N N 137.015 137.974 179.290 -1.961 -0.189 0.817  C07 UYI 14 
UYI C08 C15 C 0 1 N N N N N N 137.668 136.545 178.959 -2.048 0.414  -0.586 C08 UYI 15 
UYI C09 C16 C 0 1 Y N N N N N 139.162 136.560 178.691 -3.395 1.065  -0.771 C09 UYI 16 
UYI C12 C17 C 0 1 Y N N N N N 141.491 136.862 178.870 -5.114 2.583  -0.746 C12 UYI 17 
UYI C14 C18 C 0 1 Y N N N N N 142.739 137.794 180.719 -5.063 4.817  0.118  C14 UYI 18 
UYI C16 C19 C 0 1 Y N N N N N 140.328 137.619 180.837 -3.086 3.476  0.242  C16 UYI 19 
UYI C18 C20 C 0 1 N N N N N N 136.928 138.341 180.922 -0.574 -0.732 1.046  C18 UYI 20 
UYI C23 C21 C 0 1 N N N N N N 135.059 141.775 183.006 2.660  1.801  0.996  C23 UYI 21 
UYI C25 C22 C 0 1 N N N N N N 136.130 140.805 180.915 1.763  -0.420 1.705  C25 UYI 22 
UYI C27 C23 C 0 1 Y N N N N N 135.911 143.460 179.851 5.226  0.649  0.472  C27 UYI 23 
UYI C29 C24 C 0 1 Y N N N N N 136.785 143.557 177.553 6.711  2.521  0.320  C29 UYI 24 
UYI C30 C25 C 0 1 Y N N N N N 137.954 144.181 177.987 7.092  2.117  -0.946 C30 UYI 25 
UYI C31 C26 C 0 1 Y N N N N N 138.112 144.449 179.341 6.539  0.979  -1.503 C31 UYI 26 
UYI C32 C27 C 0 1 Y N N N N N 137.106 144.093 180.248 5.611  0.242  -0.792 C32 UYI 27 
UYI C33 C28 C 0 1 N N N N N N 133.518 140.849 181.267 2.567  -0.080 -0.619 C33 UYI 28 
UYI C36 C29 C 0 1 N N N N N N 131.053 140.309 181.611 2.572  -1.700 -2.439 C36 UYI 29 
UYI C38 C30 C 0 1 N N N N N N 131.090 141.848 184.049 1.930  -3.360 -0.101 C38 UYI 30 
UYI C39 C31 C 0 1 N N N N N N 131.618 143.457 182.314 4.300  -2.935 -0.355 C39 UYI 31 
UYI N06 N1  N 0 1 N N N N N N 135.804 138.331 178.557 -2.937 -1.275 0.943  N06 UYI 32 
UYI N11 N2  N 0 1 Y N N N N N 141.179 136.283 177.623 -5.518 1.400  -1.324 N11 UYI 33 
UYI N20 N3  N 0 1 N N N N N N 136.542 139.552 181.598 0.430  0.104  1.380  N20 UYI 34 
UYI N35 N4  N 0 1 N N N N N N 132.235 141.122 181.946 2.709  -1.358 -1.021 N35 UYI 35 
UYI N37 N5  N 0 1 N N N N N N 132.094 142.167 182.953 2.982  -2.336 -0.106 N37 UYI 36 
UYI N40 N6  N 0 1 N N N N N N 133.894 140.029 176.870 -4.226 -3.636 1.668  N40 UYI 37 
UYI O05 O1  O 0 1 N N N N N N 136.894 138.402 176.558 -1.994 -2.406 -0.716 O05 UYI 38 
UYI O19 O2  O 0 1 N N N N N N 137.285 137.386 181.614 -0.361 -1.920 0.930  O19 UYI 39 
UYI O34 O3  O 0 1 N N N N N N 133.518 139.937 180.434 2.252  0.776  -1.418 O34 UYI 40 
UYI H1  H1  H 0 1 N N N N N N 139.271 135.694 176.679 -4.527 -0.494 -1.729 H1  UYI 41 
UYI H2  H2  H 0 1 N N N N N N 143.652 137.085 178.915 -6.788 3.927  -0.772 H2  UYI 42 
UYI H3  H3  H 0 1 N N N N N N 141.544 138.427 182.404 -3.207 5.469  0.960  H3  UYI 43 
UYI H4  H4  H 0 1 N N N N N N 136.655 138.749 183.564 0.306  1.908  2.452  H4  UYI 44 
UYI H5  H5  H 0 1 N N N N N N 137.472 140.333 183.344 -0.785 1.790  1.049  H5  UYI 45 
UYI H6  H6  H 0 1 N N N N N N 135.542 140.654 184.764 1.110  1.957  -0.493 H6  UYI 46 
UYI H7  H7  H 0 1 N N N N N N 134.473 139.804 183.597 1.173  3.322  0.648  H7  UYI 47 
UYI H8  H8  H 0 1 N N N N N N 134.846 143.796 181.695 4.338  0.027  2.309  H8  UYI 48 
UYI H9  H9  H 0 1 N N N N N N 133.836 143.161 180.353 4.336  -1.209 1.029  H9  UYI 49 
UYI H10 H10 H 0 1 N N N N N N 134.891 142.727 178.105 5.478  2.106  2.016  H10 UYI 50 
UYI H11 H11 H 0 1 N N N N N N 133.256 137.402 177.089 -5.558 -2.189 -0.165 H11 UYI 51 
UYI H12 H12 H 0 1 N N N N N N 132.767 137.992 175.464 -4.861 -2.982 -1.598 H12 UYI 52 
UYI H13 H13 H 0 1 N N N N N N 134.149 136.857 175.629 -5.851 -3.920 -0.455 H13 UYI 53 
UYI H14 H14 H 0 1 N N N N N N 135.777 140.154 174.911 -2.998 -4.626 -1.334 H14 UYI 54 
UYI H15 H15 H 0 1 N N N N N N 135.607 138.449 174.374 -2.368 -5.004 0.287  H15 UYI 55 
UYI H16 H16 H 0 1 N N N N N N 134.225 139.585 174.210 -3.988 -5.564 -0.191 H16 UYI 56 
UYI H17 H17 H 0 1 N N N N N N 137.773 138.683 178.927 -2.177 0.581  1.558  H17 UYI 57 
UYI H18 H18 H 0 1 N N N N N N 137.167 136.141 178.067 -1.263 1.161  -0.710 H18 UYI 58 
UYI H19 H19 H 0 1 N N N N N N 137.483 135.880 179.816 -1.920 -0.374 -1.329 H19 UYI 59 
UYI H20 H20 H 0 1 N N N N N N 143.676 138.081 181.173 -5.562 5.755  0.314  H20 UYI 60 
UYI H21 H21 H 0 1 N N N N N N 139.416 137.777 181.393 -2.052 3.358  0.528  H21 UYI 61 
UYI H22 H22 H 0 1 N N N N N N 135.901 142.460 183.183 3.412  2.306  0.389  H22 UYI 62 
UYI H23 H23 H 0 1 N N N N N N 134.141 142.203 183.436 2.804  2.062  2.044  H23 UYI 63 
UYI H24 H24 H 0 1 N N N N N N 135.890 140.545 179.873 1.791  -1.493 1.512  H24 UYI 64 
UYI H25 H25 H 0 1 N N N N N N 136.994 141.486 180.934 1.985  -0.229 2.755  H25 UYI 65 
UYI H26 H26 H 0 1 N N N N N N 136.649 143.343 176.503 7.143  3.410  0.756  H26 UYI 66 
UYI H27 H27 H 0 1 N N N N N N 138.725 144.452 177.281 7.820  2.691  -1.500 H27 UYI 67 
UYI H28 H28 H 0 1 N N N N N N 139.011 144.932 179.694 6.836  0.664  -2.492 H28 UYI 68 
UYI H29 H29 H 0 1 N N N N N N 137.252 144.313 181.295 5.180  -0.647 -1.227 H29 UYI 69 
UYI H30 H30 H 0 1 N N N N N N 130.193 140.648 182.207 3.544  -1.630 -2.926 H30 UYI 70 
UYI H31 H31 H 0 1 N N N N N N 130.824 140.419 180.541 2.191  -2.717 -2.532 H31 UYI 71 
UYI H32 H32 H 0 1 N N N N N N 131.260 139.252 181.835 1.877  -1.007 -2.914 H32 UYI 72 
UYI H33 H33 H 0 1 N N N N N N 131.047 142.685 184.762 2.060  -4.010 0.764  H33 UYI 73 
UYI H34 H34 H 0 1 N N N N N N 130.096 141.695 183.603 0.953  -2.878 -0.051 H34 UYI 74 
UYI H35 H35 H 0 1 N N N N N N 131.400 140.933 184.575 1.995  -3.953 -1.014 H35 UYI 75 
UYI H36 H36 H 0 1 N N N N N N 131.517 144.234 183.086 5.076  -2.189 -0.186 H36 UYI 76 
UYI H37 H37 H 0 1 N N N N N N 132.348 143.783 181.559 4.450  -3.776 0.323  H37 UYI 77 
UYI H38 H38 H 0 1 N N N N N N 130.643 143.290 181.833 4.351  -3.286 -1.385 H38 UYI 78 
UYI H39 H39 H 0 1 N N N N N N 134.945 138.436 179.058 -3.634 -1.224 1.616  H39 UYI 79 
UYI H40 H40 H 0 1 N N N N N N 141.842 136.033 176.917 -6.405 1.225  -1.674 H40 UYI 80 
UYI H41 H41 H 0 1 N N N N N N 133.581 139.758 177.780 -4.945 -4.335 1.776  H41 UYI 81 
UYI H42 H42 H 0 1 N N N N N N 134.516 140.808 176.949 -3.413 -3.866 2.220  H42 UYI 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 
UYI C03 C02 SING N N 1  
UYI C01 C02 SING N N 2  
UYI C02 N40 SING N N 3  
UYI C02 C04 SING N N 4  
UYI O05 C04 DOUB N N 5  
UYI C04 N06 SING N N 6  
UYI C10 N11 SING Y N 7  
UYI C10 C09 DOUB Y N 8  
UYI C29 C30 DOUB Y N 9  
UYI C29 C28 SING Y N 10 
UYI N11 C12 SING Y N 11 
UYI C30 C31 SING Y N 12 
UYI C28 C27 DOUB Y N 13 
UYI N06 C07 SING N N 14 
UYI C09 C08 SING N N 15 
UYI C09 C17 SING Y N 16 
UYI C12 C13 DOUB Y N 17 
UYI C12 C17 SING Y N 18 
UYI C08 C07 SING N N 19 
UYI C07 C18 SING N N 20 
UYI C31 C32 DOUB Y N 21 
UYI C13 C14 SING Y N 22 
UYI C17 C16 DOUB Y N 23 
UYI C27 C32 SING Y N 24 
UYI C27 C26 SING N N 25 
UYI O34 C33 DOUB N N 26 
UYI C14 C15 DOUB Y N 27 
UYI C16 C15 SING Y N 28 
UYI C26 C24 SING N N 29 
UYI C25 C24 SING N N 30 
UYI C25 N20 SING N N 31 
UYI C18 N20 SING N N 32 
UYI C18 O19 DOUB N N 33 
UYI C33 C24 SING N N 34 
UYI C33 N35 SING N N 35 
UYI C24 C23 SING N N 36 
UYI N20 C21 SING N N 37 
UYI C36 N35 SING N N 38 
UYI N35 N37 SING N N 39 
UYI C39 N37 SING N N 40 
UYI N37 C38 SING N N 41 
UYI C23 C22 SING N N 42 
UYI C21 C22 SING N N 43 
UYI C10 H1  SING N N 44 
UYI C13 H2  SING N N 45 
UYI C15 H3  SING N N 46 
UYI C21 H4  SING N N 47 
UYI C21 H5  SING N N 48 
UYI C22 H6  SING N N 49 
UYI C22 H7  SING N N 50 
UYI C26 H8  SING N N 51 
UYI C26 H9  SING N N 52 
UYI C28 H10 SING N N 53 
UYI C01 H11 SING N N 54 
UYI C01 H12 SING N N 55 
UYI C01 H13 SING N N 56 
UYI C03 H14 SING N N 57 
UYI C03 H15 SING N N 58 
UYI C03 H16 SING N N 59 
UYI C07 H17 SING N N 60 
UYI C08 H18 SING N N 61 
UYI C08 H19 SING N N 62 
UYI C14 H20 SING N N 63 
UYI C16 H21 SING N N 64 
UYI C23 H22 SING N N 65 
UYI C23 H23 SING N N 66 
UYI C25 H24 SING N N 67 
UYI C25 H25 SING N N 68 
UYI C29 H26 SING N N 69 
UYI C30 H27 SING N N 70 
UYI C31 H28 SING N N 71 
UYI C32 H29 SING N N 72 
UYI C36 H30 SING N N 73 
UYI C36 H31 SING N N 74 
UYI C36 H32 SING N N 75 
UYI C38 H33 SING N N 76 
UYI C38 H34 SING N N 77 
UYI C38 H35 SING N N 78 
UYI C39 H36 SING N N 79 
UYI C39 H37 SING N N 80 
UYI C39 H38 SING N N 81 
UYI N06 H39 SING N N 82 
UYI N11 H40 SING N N 83 
UYI N40 H41 SING N N 84 
UYI 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 
UYI 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" 
UYI InChIKey         InChI                1.06  VQPFSIRUEPQQPP-MXBOTTGLSA-N                                                                                                                                                                                             
UYI 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"                                                                                                                                    
UYI 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"                                                                                                                                       
UYI 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"                                                                                                                                     
UYI 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           UYI 
_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~{R})-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 
UYI "Create component" 2023-06-27 PDBJ 
UYI "Initial release"  2025-01-22 RCSB 
UYI "Modify name"      2025-11-19 PDBJ 
UYI "Modify synonyms"  2025-11-19 PDBJ 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 UYI "2-azanyl-N-[(2R)-1-[(3R)-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide" AUTHOR ? 
2 UYI DB06645                                                                                                                                                           AUTHOR ? 
# 
