data_A1AR6
# 
_chem_comp.id                                    A1AR6 
_chem_comp.name                                  "(3S)-N-{(2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[(2R)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide " 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H40 F3 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-15 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        531.611 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AR6 
_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        9BSE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_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 
A1AR6 N1  N1  N 0 1 N N N N N N -8.499  -17.846 -18.154 -2.626 1.658  -0.091 N1  A1AR6 1  
A1AR6 N3  N2  N 0 1 N N N N N N -15.195 -15.925 -16.150 5.425  3.543  1.426  N3  A1AR6 2  
A1AR6 C4  C1  C 0 1 N N N N N N -10.360 -17.468 -19.769 -2.598 0.237  -2.082 C4  A1AR6 3  
A1AR6 C5  C2  C 0 1 N N N N N N -9.963  -18.740 -20.534 -1.737 1.268  -2.813 C5  A1AR6 4  
A1AR6 C6  C3  C 0 1 N N N N N N -10.941 -16.468 -20.778 -4.077 0.533  -2.339 C6  A1AR6 5  
A1AR6 C7  C4  C 0 1 N N N N N N -11.436 -17.872 -18.749 -2.262 -1.165 -2.594 C7  A1AR6 6  
A1AR6 C8  C5  C 0 1 N N N N N N -7.372  -12.953 -19.768 -0.529 -3.560 0.718  C8  A1AR6 7  
A1AR6 C10 C6  C 0 1 N N S N N N -9.075  -13.213 -17.999 0.875  -1.635 0.446  C10 A1AR6 8  
A1AR6 C13 C7  C 0 1 N N N N N N -15.103 -15.692 -17.591 4.391  3.941  0.464  C13 A1AR6 9  
A1AR6 C15 C8  C 0 1 N N N N N N -14.366 -15.172 -15.440 5.527  2.205  1.509  C15 A1AR6 10 
A1AR6 C17 C9  C 0 1 N N N N N N -13.290 -12.926 -15.778 5.203  0.412  -0.202 C17 A1AR6 11 
A1AR6 C20 C10 C 0 1 N N N N N N -6.084  -13.364 -19.028 -0.561 -3.705 2.233  C20 A1AR6 12 
A1AR6 C21 C11 C 0 1 N N N N N N -5.061  -12.247 -18.850 -1.978 -4.068 2.684  C21 A1AR6 13 
A1AR6 C22 C12 C 0 1 N N N N N N -4.724  -11.585 -20.176 -2.405 -5.375 2.014  C22 A1AR6 14 
A1AR6 C24 C13 C 0 1 N N N N N N -7.014  -12.211 -21.071 -0.979 -4.843 0.033  C24 A1AR6 15 
A1AR6 C1  C14 C 0 1 N N N N N N -7.184  -18.079 -18.167 -3.889 1.976  0.255  C1  A1AR6 16 
A1AR6 C11 C15 C 0 1 N N N N N N -8.315  -12.151 -18.827 0.891  -3.173 0.248  C11 A1AR6 17 
A1AR6 C12 C16 C 0 1 N N N N N N -10.555 -12.876 -17.993 1.874  -0.978 -0.472 C12 A1AR6 18 
A1AR6 C14 C17 C 0 1 N N N N N N -14.351 -14.371 -17.684 4.122  2.684  -0.394 C14 A1AR6 19 
A1AR6 C16 C18 C 0 1 N N S N N N -13.567 -14.300 -16.381 4.536  1.549  0.574  C16 A1AR6 20 
A1AR6 C18 C19 C 0 1 N N S N N N -12.490 -11.975 -16.716 4.152  -0.323 -1.035 C18 A1AR6 21 
A1AR6 C19 C20 C 0 1 N N N N N N -12.561 -10.491 -16.287 4.835  -1.390 -1.893 C19 A1AR6 22 
A1AR6 C2  C21 C 0 1 N N R N N N -9.117  -16.882 -19.049 -2.317 0.312  -0.579 C2  A1AR6 23 
A1AR6 C23 C22 C 0 1 N N N N N N -5.998  -11.090 -20.863 -2.395 -5.201 0.494  C23 A1AR6 24 
A1AR6 C25 C23 C 0 1 N N N N N N -6.646  -19.112 -17.195 -4.207 3.361  0.758  C25 A1AR6 25 
A1AR6 C3  C24 C 0 1 N N N N N N -9.340  -15.609 -18.234 -0.863 0.006  -0.325 C3  A1AR6 26 
A1AR6 C9  C25 C 0 1 N N N N N N -8.166  -14.249 -20.024 -1.396 -2.373 0.269  C9  A1AR6 27 
A1AR6 F1  F1  F 0 1 N N N N N N -7.290  -20.267 -17.316 -5.572 3.449  1.051  F1  A1AR6 28 
A1AR6 F2  F2  F 0 1 N N N N N N -5.351  -19.323 -17.384 -3.464 3.619  1.915  F2  A1AR6 29 
A1AR6 F3  F3  F 0 1 N N N N N N -6.812  -18.721 -15.950 -3.879 4.300  -0.226 F3  A1AR6 30 
A1AR6 N2  N3  N 0 1 N N N N N N -8.881  -14.448 -18.746 -0.496 -1.222 0.092  N2  A1AR6 31 
A1AR6 N4  N4  N 0 1 N N N N N N -11.070 -12.400 -16.856 3.181  -0.962 -0.144 N4  A1AR6 32 
A1AR6 N6  N5  N 0 1 N N N N N N -13.585 -9.633  -16.920 3.816  -2.175 -2.603 N6  A1AR6 33 
A1AR6 O1  O1  O 0 1 N N N N N N -9.934  -15.653 -17.144 -0.024 0.865  -0.495 O1  A1AR6 34 
A1AR6 O2  O2  O 0 1 N N N N N N -6.391  -17.528 -18.911 -4.770 1.147  0.163  O2  A1AR6 35 
A1AR6 O3  O3  O 0 1 N N N N N N -14.233 -15.169 -14.211 6.301  1.611  2.229  O3  A1AR6 36 
A1AR6 O4  O4  O 0 1 N N N N N N -11.212 -13.037 -19.031 1.501  -0.464 -1.505 O4  A1AR6 37 
A1AR6 H1  H1  H 0 1 N N N N N N -9.075  -18.349 -17.510 -1.922 2.322  -0.021 H1  A1AR6 38 
A1AR6 H21 H2  H 0 1 N N N N N N -15.822 -16.588 -15.740 5.969  4.166  1.934  H21 A1AR6 39 
A1AR6 H4  H3  H 0 1 N N N N N N -10.846 -19.153 -21.043 -1.977 2.267  -2.448 H4  A1AR6 40 
A1AR6 H5  H4  H 0 1 N N N N N N -9.192  -18.494 -21.279 -0.684 1.058  -2.630 H5  A1AR6 41 
A1AR6 H3  H5  H 0 1 N N N N N N -9.566  -19.484 -19.827 -1.938 1.215  -3.884 H3  A1AR6 42 
A1AR6 H7  H6  H 0 1 N N N N N N -11.819 -16.912 -21.271 -4.278 0.479  -3.409 H7  A1AR6 43 
A1AR6 H6  H7  H 0 1 N N N N N N -11.241 -15.549 -20.252 -4.691 -0.202 -1.817 H6  A1AR6 44 
A1AR6 H8  H8  H 0 1 N N N N N N -10.180 -16.226 -21.534 -4.317 1.531  -1.973 H8  A1AR6 45 
A1AR6 H10 H9  H 0 1 N N N N N N -12.308 -18.284 -19.279 -1.214 -1.385 -2.389 H10 A1AR6 46 
A1AR6 H11 H10 H 0 1 N N N N N N -11.028 -18.633 -18.067 -2.893 -1.897 -2.091 H11 A1AR6 47 
A1AR6 H9  H11 H 0 1 N N N N N N -11.743 -16.988 -18.171 -2.439 -1.211 -3.669 H9  A1AR6 48 
A1AR6 H14 H12 H 0 1 N N N N N N -8.674  -13.276 -16.977 1.092  -1.385 1.484  H14 A1AR6 49 
A1AR6 H17 H13 H 0 1 N N N N N N -16.103 -15.609 -18.042 3.484  4.241  0.988  H17 A1AR6 50 
A1AR6 H18 H14 H 0 1 N N N N N N -14.544 -16.500 -18.086 4.752  4.755  -0.163 H18 A1AR6 51 
A1AR6 H23 H15 H 0 1 N N N N N N -14.254 -12.450 -15.543 5.969  0.821  -0.861 H23 A1AR6 52 
A1AR6 H24 H16 H 0 1 N N N N N N -12.713 -13.064 -14.851 5.663  -0.285 0.499  H24 A1AR6 53 
A1AR6 H29 H17 H 0 1 N N N N N N -6.366  -13.731 -18.030 0.130  -4.492 2.537  H29 A1AR6 54 
A1AR6 H28 H18 H 0 1 N N N N N N -5.608  -14.176 -19.597 -0.263 -2.763 2.694  H28 A1AR6 55 
A1AR6 H31 H19 H 0 1 N N N N N N -5.473  -11.490 -18.167 -1.995 -4.192 3.767  H31 A1AR6 56 
A1AR6 H30 H20 H 0 1 N N N N N N -4.142  -12.669 -18.417 -2.666 -3.272 2.398  H30 A1AR6 57 
A1AR6 H33 H21 H 0 1 N N N N N N -4.054  -10.731 -19.995 -1.712 -6.169 2.293  H33 A1AR6 58 
A1AR6 H32 H22 H 0 1 N N N N N N -4.221  -12.314 -20.828 -3.410 -5.640 2.343  H32 A1AR6 59 
A1AR6 H36 H23 H 0 1 N N N N N N -6.594  -12.937 -21.783 -0.975 -4.699 -1.047 H36 A1AR6 60 
A1AR6 H37 H24 H 0 1 N N N N N N -7.933  -11.777 -21.490 -0.297 -5.652 0.294  H37 A1AR6 61 
A1AR6 H16 H25 H 0 1 N N N N N N -7.730  -11.494 -18.166 1.651  -3.640 0.874  H16 A1AR6 62 
A1AR6 H15 H26 H 0 1 N N N N N N -9.020  -11.545 -19.415 1.039  -3.431 -0.801 H15 A1AR6 63 
A1AR6 H19 H27 H 0 1 N N N N N N -13.672 -14.368 -18.549 3.066  2.607  -0.652 H19 A1AR6 64 
A1AR6 H20 H28 H 0 1 N N N N N N -15.052 -13.527 -17.765 4.742  2.684  -1.290 H20 A1AR6 65 
A1AR6 H22 H29 H 0 1 N N N N N N -12.597 -14.790 -16.549 3.674  1.179  1.129  H22 A1AR6 66 
A1AR6 H38 H30 H 0 1 N N N N N N -12.956 -12.043 -17.710 3.638  0.389  -1.682 H38 A1AR6 67 
A1AR6 H26 H31 H 0 1 N N N N N N -12.744 -10.473 -15.202 5.492  -0.908 -2.617 H26 A1AR6 68 
A1AR6 H27 H32 H 0 1 N N N N N N -11.580 -10.042 -16.501 5.422  -2.050 -1.254 H27 A1AR6 69 
A1AR6 H2  H33 H 0 1 N N N N N N -8.386  -16.635 -19.833 -2.938 -0.416 -0.057 H2  A1AR6 70 
A1AR6 H35 H34 H 0 1 N N N N N N -6.456  -10.308 -20.239 -2.708 -6.130 0.019  H35 A1AR6 71 
A1AR6 H34 H35 H 0 1 N N N N N N -5.731  -10.668 -21.843 -3.081 -4.401 0.216  H34 A1AR6 72 
A1AR6 H12 H36 H 0 1 N N N N N N -8.872  -14.124 -20.858 -1.888 -2.609 -0.675 H12 A1AR6 73 
A1AR6 H13 H37 H 0 1 N N N N N N -7.492  -15.092 -20.237 -2.141 -2.148 1.032  H13 A1AR6 74 
A1AR6 H25 H38 H 0 1 N N N N N N -10.471 -12.325 -16.058 3.478  -1.373 0.683  H25 A1AR6 75 
A1AR6 H44 H39 H 0 1 N N N N N N -13.518 -8.706  -16.552 4.243  -2.886 -3.177 H44 A1AR6 76 
A1AR6 H43 H40 H 0 1 N N N N N N -13.436 -9.611  -17.909 3.156  -2.579 -1.956 H43 A1AR6 77 
# 
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 
A1AR6 C1  N1  SING N N 1  
A1AR6 C1  O2  DOUB N N 2  
A1AR6 C1  C25 SING N N 3  
A1AR6 N1  C2  SING N N 4  
A1AR6 C2  C3  SING N N 5  
A1AR6 C2  C4  SING N N 6  
A1AR6 C3  O1  DOUB N N 7  
A1AR6 C3  N2  SING N N 8  
A1AR6 C4  C5  SING N N 9  
A1AR6 C4  C6  SING N N 10 
A1AR6 C4  C7  SING N N 11 
A1AR6 C8  C9  SING N N 12 
A1AR6 C8  C11 SING N N 13 
A1AR6 C8  C20 SING N N 14 
A1AR6 C8  C24 SING N N 15 
A1AR6 C9  N2  SING N N 16 
A1AR6 N2  C10 SING N N 17 
A1AR6 C10 C11 SING N N 18 
A1AR6 C10 C12 SING N N 19 
A1AR6 C12 N4  SING N N 20 
A1AR6 C12 O4  DOUB N N 21 
A1AR6 C13 C14 SING N N 22 
A1AR6 C13 N3  SING N N 23 
A1AR6 C14 C16 SING N N 24 
A1AR6 N3  C15 SING N N 25 
A1AR6 O3  C15 DOUB N N 26 
A1AR6 C15 C16 SING N N 27 
A1AR6 C16 C17 SING N N 28 
A1AR6 C17 C18 SING N N 29 
A1AR6 C18 N4  SING N N 30 
A1AR6 C18 C19 SING N N 31 
A1AR6 C19 N6  SING N N 32 
A1AR6 C20 C21 SING N N 33 
A1AR6 C21 C22 SING N N 34 
A1AR6 C22 C23 SING N N 35 
A1AR6 C23 C24 SING N N 36 
A1AR6 C25 F1  SING N N 37 
A1AR6 C25 F2  SING N N 38 
A1AR6 C25 F3  SING N N 39 
A1AR6 N1  H1  SING N N 40 
A1AR6 N3  H21 SING N N 41 
A1AR6 C5  H4  SING N N 42 
A1AR6 C5  H5  SING N N 43 
A1AR6 C5  H3  SING N N 44 
A1AR6 C6  H7  SING N N 45 
A1AR6 C6  H6  SING N N 46 
A1AR6 C6  H8  SING N N 47 
A1AR6 C7  H10 SING N N 48 
A1AR6 C7  H11 SING N N 49 
A1AR6 C7  H9  SING N N 50 
A1AR6 C10 H14 SING N N 51 
A1AR6 C13 H17 SING N N 52 
A1AR6 C13 H18 SING N N 53 
A1AR6 C17 H23 SING N N 54 
A1AR6 C17 H24 SING N N 55 
A1AR6 C20 H29 SING N N 56 
A1AR6 C20 H28 SING N N 57 
A1AR6 C21 H31 SING N N 58 
A1AR6 C21 H30 SING N N 59 
A1AR6 C22 H33 SING N N 60 
A1AR6 C22 H32 SING N N 61 
A1AR6 C24 H36 SING N N 62 
A1AR6 C24 H37 SING N N 63 
A1AR6 C11 H16 SING N N 64 
A1AR6 C11 H15 SING N N 65 
A1AR6 C14 H19 SING N N 66 
A1AR6 C14 H20 SING N N 67 
A1AR6 C16 H22 SING N N 68 
A1AR6 C18 H38 SING N N 69 
A1AR6 C19 H26 SING N N 70 
A1AR6 C19 H27 SING N N 71 
A1AR6 C2  H2  SING N N 72 
A1AR6 C23 H35 SING N N 73 
A1AR6 C23 H34 SING N N 74 
A1AR6 C9  H12 SING N N 75 
A1AR6 C9  H13 SING N N 76 
A1AR6 N4  H25 SING N N 77 
A1AR6 N6  H44 SING N N 78 
A1AR6 N6  H43 SING N N 79 
# 
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 
A1AR6 SMILES           ACDLabs              12.01 "O=C1NCCC1CC(CN)NC(=O)C1CC2(CCCCC2)CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C"                                                                                                                                              
A1AR6 InChI            InChI                1.06  "InChI=1S/C25H40F3N5O4/c1-23(2,3)18(32-22(37)25(26,27)28)21(36)33-14-24(8-5-4-6-9-24)12-17(33)20(35)31-16(13-29)11-15-7-10-30-19(15)34/h15-18H,4-14,29H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/t15-,16-,17-,18+/m0/s1" 
A1AR6 InChIKey         InChI                1.06  MLNFOXDPMDRARB-XLAORIBOSA-N                                                                                                                                                                                        
A1AR6 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@H](CN)C[C@@H]3CCNC3=O"                                                                                                                            
A1AR6 SMILES           CACTVS               3.385 "CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1CC2(CCCCC2)C[CH]1C(=O)N[CH](CN)C[CH]3CCNC3=O"                                                                                                                                  
A1AR6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)[C@@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CN)NC(=O)C(F)(F)F"                                                                                                                           
A1AR6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(C(=O)N1CC2(CCCCC2)CC1C(=O)NC(CC3CCNC3=O)CN)NC(=O)C(F)(F)F"                                                                                                                                              
# 
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 
A1AR6 "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-N-{(2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[(2R)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide (non-preferred name)"                
A1AR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-~{N}-[(2~{S})-1-azanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AR6 "Create component" 2024-05-15 RCSB 
A1AR6 "Modify PCM"       2024-09-27 PDBE 
A1AR6 "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AR6 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C19 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
