data_A1CRO
# 
_chem_comp.id                                    A1CRO 
_chem_comp.name                                  "N,N-diethyl-N~2~-hexanoyl-D-asparaginyl-N-{(1S)-2-(2,4-difluorophenyl)-1-[(2S,3S,5S,6S)-5-formyl-2-hydroxy-3-(hydroxymethyl)-3,6-dimethylmorpholin-2-yl]ethyl}-4-fluoro-L-phenylalaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H54 F3 N5 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-29 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        777.870 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CRO 
_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        9Y0K 
_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 
A1CRO C11  C1  C 0 1 N N R N N N 201.203 235.798 186.395 -3.152  -0.037 0.294  C11  A1CRO 1   
A1CRO C13  C2  C 0 1 N N S N N N 197.799 234.093 187.564 0.536   0.493  -0.584 C13  A1CRO 2   
A1CRO C15  C3  C 0 1 N N S N N N 194.355 236.128 187.270 4.009   -1.077 -0.231 C15  A1CRO 3   
A1CRO C16  C4  C 0 1 N N S N N N 193.067 235.808 188.124 5.336   -0.343 -0.434 C16  A1CRO 4   
A1CRO C18  C5  C 0 1 N N N N N N 193.887 235.596 190.543 4.300   1.847  0.184  C18  A1CRO 5   
A1CRO C19  C6  C 0 1 N N N N N N 194.209 236.162 185.720 4.005   -2.363 -1.060 C19  A1CRO 6   
A1CRO C20  C7  C 0 1 Y N N N N N 194.812 237.357 184.868 2.752   -3.146 -0.766 C20  A1CRO 7   
A1CRO C12  C8  C 0 1 N N N N N N 199.847 235.065 186.330 -1.893  0.365  -0.428 C12  A1CRO 8   
A1CRO C14  C9  C 0 1 N N N N N N 196.791 235.235 187.393 1.672   -0.392 -0.143 C14  A1CRO 9   
A1CRO N    N1  N 0 1 N N N N N N 191.589 236.097 190.158 6.720   1.506  0.376  N    A1CRO 10  
A1CRO CA   C10 C 0 1 N N S N N N 190.482 236.632 189.333 7.810   0.562  0.661  CA   A1CRO 11  
A1CRO C    C11 C 0 1 N N N N N N 189.081 236.288 189.829 9.136   1.251  0.470  C    A1CRO 12  
A1CRO O    O1  O 0 1 N N N N N N 188.879 235.435 190.627 9.171   2.410  0.131  O    A1CRO 13  
A1CRO CB   C12 C 0 1 N N S N N N 190.618 236.121 187.919 7.710   -0.629 -0.296 CB   A1CRO 14  
A1CRO OG1  O2  O 0 1 N N N N N N 191.920 236.274 187.495 6.421   -1.234 -0.164 OG1  A1CRO 15  
A1CRO CG2  C13 C 0 1 N N N N N N 190.147 234.643 187.779 7.903   -0.146 -1.735 CG2  A1CRO 16  
A1CRO C05  C14 C 0 1 N N N N N N 203.896 242.482 185.455 -10.835 -1.709 -3.482 C05  A1CRO 17  
A1CRO C06  C15 C 0 1 N N N N N N 202.607 241.791 184.936 -9.667  -2.079 -2.566 C06  A1CRO 18  
A1CRO C07  C16 C 0 1 N N N N N N 202.876 240.265 184.812 -8.660  -0.928 -2.534 C07  A1CRO 19  
A1CRO C08  C17 C 0 1 N N N N N N 201.792 239.563 183.917 -7.491  -1.298 -1.618 C08  A1CRO 20  
A1CRO C09  C18 C 0 1 N N N N N N 200.447 239.353 184.696 -6.484  -0.147 -1.586 C09  A1CRO 21  
A1CRO C10  C19 C 0 1 N N N N N N 200.550 238.197 185.761 -5.333  -0.512 -0.683 C10  A1CRO 22  
A1CRO C17  C20 C 0 1 N N S N N N 192.977 236.331 189.612 5.412   0.851  0.521  C17  A1CRO 23  
A1CRO C21  C21 C 0 1 Y N N N N N 194.440 237.539 183.516 2.672   -3.919 0.380  C21  A1CRO 24  
A1CRO C22  C22 C 0 1 Y N N N N N 194.945 238.564 182.704 1.518   -4.634 0.653  C22  A1CRO 25  
A1CRO C23  C23 C 0 1 Y N N N N N 195.870 239.469 183.190 0.446   -4.575 -0.220 C23  A1CRO 26  
A1CRO C24  C24 C 0 1 Y N N N N N 196.268 239.316 184.498 0.528   -3.802 -1.366 C24  A1CRO 27  
A1CRO C25  C25 C 0 1 Y N N N N N 195.762 238.297 185.285 1.680   -3.088 -1.637 C25  A1CRO 28  
A1CRO C26  C26 C 0 1 N N N N N N 197.560 233.283 188.839 0.868   1.951  -0.258 C26  A1CRO 29  
A1CRO C27  C27 C 0 1 Y N N N N N 197.464 231.775 188.480 -0.210  2.848  -0.808 C27  A1CRO 30  
A1CRO C28  C28 C 0 1 Y N N N N N 196.315 231.144 188.580 -1.308  3.166  -0.030 C28  A1CRO 31  
A1CRO C29  C29 C 0 1 Y N N N N N 196.221 229.649 188.224 -2.298  3.989  -0.533 C29  A1CRO 32  
A1CRO C30  C30 C 0 1 Y N N N N N 197.294 229.000 187.819 -2.190  4.495  -1.818 C30  A1CRO 33  
A1CRO C31  C31 C 0 1 Y N N N N N 198.629 229.732 187.703 -1.090  4.175  -2.596 C31  A1CRO 34  
A1CRO C32  C32 C 0 1 Y N N N N N 198.710 231.017 188.010 -0.099  3.357  -2.089 C32  A1CRO 35  
A1CRO C33  C33 C 0 1 N N N N N N 202.416 234.915 186.101 -3.205  0.662  1.655  C33  A1CRO 36  
A1CRO C34  C34 C 0 1 N N N N N N 202.042 233.442 185.707 -4.424  0.199  2.410  C34  A1CRO 37  
A1CRO C35  C35 C 0 1 N N N N N N 201.624 230.976 186.118 -5.909  0.297  4.339  C35  A1CRO 38  
A1CRO C36  C36 C 0 1 N N N N N N 202.821 230.461 185.298 -5.530  -0.868 5.256  C36  A1CRO 39  
A1CRO C37  C37 C 0 1 N N N N N N 202.254 232.475 188.115 -3.865  1.790  4.169  C37  A1CRO 40  
A1CRO C38  C38 C 0 1 N N N N N N 203.772 232.413 188.335 -4.358  3.162  3.705  C38  A1CRO 41  
A1CRO C39  C39 C 0 1 N N N N N N 193.273 237.849 189.755 5.241   0.364  1.962  C39  A1CRO 42  
A1CRO F01  F1  F 0 1 N N N N N N 196.369 240.470 182.407 -0.680  -5.273 0.044  F01  A1CRO 43  
A1CRO F02  F2  F 0 1 N N N N N N 193.535 236.703 182.939 3.719   -3.976 1.231  F02  A1CRO 44  
A1CRO F03  F3  F 0 1 N N N N N N 197.213 227.670 187.503 -3.157  5.299  -2.311 F03  A1CRO 45  
A1CRO N02  N2  N 0 1 N N N N N N 201.124 236.874 185.406 -4.318  0.356  -0.501 N02  A1CRO 46  
A1CRO N03  N3  N 0 1 N N N N N N 199.108 234.751 187.601 -0.689  0.103  0.119  N03  A1CRO 47  
A1CRO N04  N4  N 0 1 N N N N N N 195.293 235.016 187.463 2.904   -0.216 -0.660 N04  A1CRO 48  
A1CRO N05  N5  N 0 1 N N N N N N 201.974 232.306 186.672 -4.724  0.746  3.605  N05  A1CRO 49  
A1CRO O03  O3  O 0 1 N N N N N N 195.223 235.633 190.108 4.457   3.023  0.979  O03  A1CRO 50  
A1CRO O04  O4  O 0 1 N N N N N N 193.078 234.406 188.170 5.424   0.119  -1.784 O04  A1CRO 51  
A1CRO O05  O5  O 0 1 N N N N N N 197.227 236.318 187.188 1.478   -1.264 0.678  O05  A1CRO 52  
A1CRO O06  O6  O 0 1 N N N N N N 199.374 234.785 185.280 -1.962  0.924  -1.502 O06  A1CRO 53  
A1CRO O07  O7  O 0 1 N N N N N N 201.811 233.226 184.563 -5.135  -0.665 1.943  O07  A1CRO 54  
A1CRO O08  O8  O 0 1 N N N N N N 200.156 238.403 186.863 -5.320  -1.587 -0.121 O08  A1CRO 55  
A1CRO H111 H1  H 0 0 N N N N N N 201.318 236.230 187.400 -3.159  -1.117 0.440  H111 A1CRO 56  
A1CRO H131 H2  H 0 0 N N N N N N 197.737 233.424 186.693 0.388   0.387  -1.659 H131 A1CRO 57  
A1CRO H151 H3  H 0 0 N N N N N N 194.795 237.074 187.618 3.888   -1.324 0.824  H151 A1CRO 58  
A1CRO H181 H4  H 0 0 N N N N N N 193.825 236.058 191.540 4.358   2.112  -0.872 H181 A1CRO 59  
A1CRO H182 H5  H 0 0 N N N N N N 193.562 234.547 190.604 3.331   1.394  0.392  H182 A1CRO 60  
A1CRO H192 H6  H 0 0 N N N N N N 193.130 236.139 185.507 4.036   -2.112 -2.120 H192 A1CRO 61  
A1CRO H191 H7  H 0 0 N N N N N N 194.677 235.241 185.342 4.878   -2.963 -0.803 H191 A1CRO 62  
A1CRO H011 H8  H 0 0 N N N N N N 191.536 236.526 191.060 6.784   2.321  0.967  H011 A1CRO 63  
A1CRO HC   H10 H 0 1 N N N N N N 190.569 237.728 189.307 7.727   0.211  1.690  HC   A1CRO 64  
A1CRO H1   H11 H 0 1 N N N N N N 188.241 236.843 189.438 10.056  0.710  0.636  H1   A1CRO 65  
A1CRO HC1  H12 H 0 1 N N N N N N 189.957 236.729 187.284 8.482   -1.359 -0.051 HC1  A1CRO 66  
A1CRO H042 H13 H 0 0 N N N N N N 189.107 234.555 188.125 8.944   0.139  -1.886 H042 A1CRO 67  
A1CRO H043 H14 H 0 0 N N N N N N 190.210 234.337 186.724 7.641   -0.947 -2.426 H043 A1CRO 68  
A1CRO H041 H15 H 0 0 N N N N N N 190.792 233.993 188.389 7.261   0.716  -1.918 H041 A1CRO 69  
A1CRO H051 H16 H 0 0 N N N N N N 203.721 243.564 185.548 -11.553 -2.529 -3.504 H051 A1CRO 70  
A1CRO H052 H17 H 0 0 N N N N N N 204.163 242.068 186.439 -11.323 -0.810 -3.104 H052 A1CRO 71  
A1CRO H053 H18 H 0 0 N N N N N N 204.718 242.303 184.746 -10.463 -1.524 -4.489 H053 A1CRO 72  
A1CRO H061 H19 H 0 0 N N N N N N 202.338 242.201 183.951 -10.040 -2.263 -1.558 H061 A1CRO 73  
A1CRO H062 H20 H 0 0 N N N N N N 201.783 241.965 185.643 -9.180  -2.978 -2.943 H062 A1CRO 74  
A1CRO H072 H21 H 0 0 N N N N N N 202.857 239.815 185.816 -8.287  -0.743 -3.541 H072 A1CRO 75  
A1CRO H071 H22 H 0 0 N N N N N N 203.867 240.112 184.360 -9.147  -0.029 -2.156 H071 A1CRO 76  
A1CRO H082 H23 H 0 0 N N N N N N 202.175 238.583 183.595 -7.864  -1.483 -0.610 H082 A1CRO 77  
A1CRO H081 H24 H 0 0 N N N N N N 201.599 240.189 183.034 -7.004  -2.197 -1.995 H081 A1CRO 78  
A1CRO H091 H25 H 0 0 N N N N N N 200.187 240.289 185.213 -6.111  0.037  -2.593 H091 A1CRO 79  
A1CRO H092 H26 H 0 0 N N N N N N 199.656 239.101 183.975 -6.971  0.752  -1.208 H092 A1CRO 80  
A1CRO H221 H27 H 0 0 N N N N N N 194.606 238.648 181.682 1.455   -5.238 1.546  H221 A1CRO 81  
A1CRO H241 H28 H 0 0 N N N N N N 196.988 240.003 184.918 -0.308  -3.756 -2.048 H241 A1CRO 82  
A1CRO H251 H29 H 0 0 N N N N N N 196.128 238.221 186.298 1.742   -2.482 -2.529 H251 A1CRO 83  
A1CRO H262 H30 H 0 0 N N N N N N 198.395 233.442 189.537 0.929   2.076  0.823  H262 A1CRO 84  
A1CRO H261 H31 H 0 0 N N N N N N 196.621 233.609 189.310 1.825   2.215  -0.708 H261 A1CRO 85  
A1CRO H281 H32 H 0 0 N N N N N N 195.435 231.675 188.912 -1.392  2.771  0.972  H281 A1CRO 86  
A1CRO H291 H33 H 0 0 N N N N N N 195.276 229.132 188.306 -3.155  4.236  0.075  H291 A1CRO 87  
A1CRO H311 H34 H 0 0 N N N N N N 199.508 229.201 187.370 -1.004  4.569  -3.598 H311 A1CRO 88  
A1CRO H321 H35 H 0 0 N N N N N N 199.656 231.532 187.929 0.759   3.108  -2.695 H321 A1CRO 89  
A1CRO H332 H36 H 0 0 N N N N N N 203.049 234.884 187.000 -2.309  0.415  2.224  H332 A1CRO 90  
A1CRO H331 H37 H 0 0 N N N N N N 202.980 235.364 185.270 -3.256  1.740  1.508  H331 A1CRO 91  
A1CRO H352 H38 H 0 0 N N N N N N 200.740 231.065 185.469 -6.672  -0.030 3.633  H352 A1CRO 92  
A1CRO H351 H39 H 0 0 N N N N N N 201.408 230.277 186.939 -6.298  1.119  4.940  H351 A1CRO 93  
A1CRO H361 H40 H 0 0 N N N N N N 202.580 229.473 184.878 -6.411  -1.203 5.802  H361 A1CRO 94  
A1CRO H363 H41 H 0 0 N N N N N N 203.035 231.165 184.480 -5.141  -1.691 4.656  H363 A1CRO 95  
A1CRO H362 H42 H 0 0 N N N N N N 203.703 230.377 185.950 -4.767  -0.541 5.962  H362 A1CRO 96  
A1CRO H371 H43 H 0 0 N N N N N N 201.871 233.449 188.454 -2.840  1.639  3.831  H371 A1CRO 97  
A1CRO H372 H44 H 0 0 N N N N N N 201.765 231.670 188.683 -3.900  1.741  5.257  H372 A1CRO 98  
A1CRO H383 H45 H 0 0 N N N N N N 203.993 232.538 189.405 -3.719  3.939  4.125  H383 A1CRO 99  
A1CRO H382 H46 H 0 0 N N N N N N 204.152 231.439 187.993 -4.323  3.212  2.616  H382 A1CRO 100 
A1CRO H381 H47 H 0 0 N N N N N N 204.258 233.218 187.764 -5.383  3.313  4.043  H381 A1CRO 101 
A1CRO H393 H48 H 0 0 N N N N N N 193.192 238.141 190.813 6.034   -0.344 2.202  H393 A1CRO 102 
A1CRO H392 H49 H 0 0 N N N N N N 194.290 238.060 189.393 5.295   1.214  2.641  H392 A1CRO 103 
A1CRO H391 H50 H 0 0 N N N N N N 192.546 238.422 189.160 4.273   -0.125 2.068  H391 A1CRO 104 
A1CRO H023 H51 H 0 0 N N N N N N 201.461 236.716 184.478 -4.360  1.241  -0.897 H023 A1CRO 105 
A1CRO H032 H52 H 0 0 N N N N N N 199.514 234.994 188.482 -0.634  -0.344 0.978  H032 A1CRO 106 
A1CRO H045 H53 H 0 0 N N N N N N 194.938 234.099 187.644 3.059   0.481  -1.316 H045 A1CRO 107 
A1CRO H033 H54 H 0 0 N N N N N N 195.770 235.157 190.722 3.785   3.700  0.818  H033 A1CRO 108 
A1CRO H044 H55 H 0 0 N N N N N N 192.331 234.099 188.670 5.384   -0.586 -2.444 H044 A1CRO 109 
# 
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 
A1CRO F01 C23  SING N N 1   
A1CRO C22 C23  DOUB Y N 2   
A1CRO C22 C21  SING Y N 3   
A1CRO F02 C21  SING N N 4   
A1CRO C23 C24  SING Y N 5   
A1CRO C21 C20  DOUB Y N 6   
A1CRO C08 C09  SING N N 7   
A1CRO C08 C07  SING N N 8   
A1CRO C24 C25  DOUB Y N 9   
A1CRO O07 C34  DOUB N N 10  
A1CRO C09 C10  SING N N 11  
A1CRO C07 C06  SING N N 12  
A1CRO C20 C25  SING Y N 13  
A1CRO C20 C19  SING N N 14  
A1CRO C06 C05  SING N N 15  
A1CRO O06 C12  DOUB N N 16  
A1CRO C36 C35  SING N N 17  
A1CRO N02 C10  SING N N 18  
A1CRO N02 C11  SING N N 19  
A1CRO C34 C33  SING N N 20  
A1CRO C34 N05  SING N N 21  
A1CRO C19 C15  SING N N 22  
A1CRO C10 O08  DOUB N N 23  
A1CRO C33 C11  SING N N 24  
A1CRO C35 N05  SING N N 25  
A1CRO C12 C11  SING N N 26  
A1CRO C12 N03  SING N N 27  
A1CRO N05 C37  SING N N 28  
A1CRO O05 C14  DOUB N N 29  
A1CRO C15 N04  SING N N 30  
A1CRO C15 C16  SING N N 31  
A1CRO C14 N04  SING N N 32  
A1CRO C14 C13  SING N N 33  
A1CRO OG1 CB   SING N N 34  
A1CRO OG1 C16  SING N N 35  
A1CRO F03 C30  SING N N 36  
A1CRO C13 N03  SING N N 37  
A1CRO C13 C26  SING N N 38  
A1CRO C31 C30  DOUB Y N 39  
A1CRO C31 C32  SING Y N 40  
A1CRO CG2 CB   SING N N 41  
A1CRO C30 C29  SING Y N 42  
A1CRO CB  CA   SING N N 43  
A1CRO C32 C27  DOUB Y N 44  
A1CRO C37 C38  SING N N 45  
A1CRO C16 O04  SING N N 46  
A1CRO C16 C17  SING N N 47  
A1CRO C29 C28  DOUB Y N 48  
A1CRO C27 C28  SING Y N 49  
A1CRO C27 C26  SING N N 50  
A1CRO CA  C    SING N N 51  
A1CRO CA  N    SING N N 52  
A1CRO C17 C39  SING N N 53  
A1CRO C17 N    SING N N 54  
A1CRO C17 C18  SING N N 55  
A1CRO C   O    DOUB N N 56  
A1CRO O03 C18  SING N N 57  
A1CRO C11 H111 SING N N 58  
A1CRO C13 H131 SING N N 59  
A1CRO C15 H151 SING N N 60  
A1CRO C18 H181 SING N N 61  
A1CRO C18 H182 SING N N 62  
A1CRO C19 H192 SING N N 63  
A1CRO C19 H191 SING N N 64  
A1CRO N   H011 SING N N 65  
A1CRO CA  HC   SING N N 66  
A1CRO C   H1   SING N N 67  
A1CRO CB  HC1  SING N N 68  
A1CRO CG2 H042 SING N N 69  
A1CRO CG2 H043 SING N N 70  
A1CRO CG2 H041 SING N N 71  
A1CRO C05 H051 SING N N 72  
A1CRO C05 H052 SING N N 73  
A1CRO C05 H053 SING N N 74  
A1CRO C06 H061 SING N N 75  
A1CRO C06 H062 SING N N 76  
A1CRO C07 H072 SING N N 77  
A1CRO C07 H071 SING N N 78  
A1CRO C08 H082 SING N N 79  
A1CRO C08 H081 SING N N 80  
A1CRO C09 H091 SING N N 81  
A1CRO C09 H092 SING N N 82  
A1CRO C22 H221 SING N N 83  
A1CRO C24 H241 SING N N 84  
A1CRO C25 H251 SING N N 85  
A1CRO C26 H262 SING N N 86  
A1CRO C26 H261 SING N N 87  
A1CRO C28 H281 SING N N 88  
A1CRO C29 H291 SING N N 89  
A1CRO C31 H311 SING N N 90  
A1CRO C32 H321 SING N N 91  
A1CRO C33 H332 SING N N 92  
A1CRO C33 H331 SING N N 93  
A1CRO C35 H352 SING N N 94  
A1CRO C35 H351 SING N N 95  
A1CRO C36 H361 SING N N 96  
A1CRO C36 H363 SING N N 97  
A1CRO C36 H362 SING N N 98  
A1CRO C37 H371 SING N N 99  
A1CRO C37 H372 SING N N 100 
A1CRO C38 H383 SING N N 101 
A1CRO C38 H382 SING N N 102 
A1CRO C38 H381 SING N N 103 
A1CRO C39 H393 SING N N 104 
A1CRO C39 H392 SING N N 105 
A1CRO C39 H391 SING N N 106 
A1CRO N02 H023 SING N N 107 
A1CRO N03 H032 SING N N 108 
A1CRO N04 H045 SING N N 109 
A1CRO O03 H033 SING N N 110 
A1CRO O04 H044 SING N N 111 
# 
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 
A1CRO SMILES           ACDLabs              14.52   "OC1(OC(C)C(NC1(C)CO)C=O)C(NC(=O)C(Cc1ccc(F)cc1)NC(=O)C(CC(=O)N(CC)CC)NC(=O)CCCCC)Cc1ccc(F)cc1F"                                                                                                                                                                                                                      
A1CRO InChI            InChI                1.06    "InChI=1S/C39H54F3N5O8/c1-6-9-10-11-34(50)43-31(21-35(51)47(7-2)8-3)36(52)44-30(18-25-12-15-27(40)16-13-25)37(53)45-33(19-26-14-17-28(41)20-29(26)42)39(54)38(5,23-49)46-32(22-48)24(4)55-39/h12-17,20,22,24,30-33,46,49,54H,6-11,18-19,21,23H2,1-5H3,(H,43,50)(H,44,52)(H,45,53)/t24-,30-,31+,32+,33-,38-,39-/m0/s1" 
A1CRO InChIKey         InChI                1.06    ASPQIFKELBCQPZ-KCYJHOJCSA-N                                                                                                                                                                                                                                                                                           
A1CRO SMILES_CANONICAL CACTVS               3.385   "CCCCCC(=O)N[C@H](CC(=O)N(CC)CC)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc2ccc(F)cc2F)[C@]3(O)O[C@@H](C)[C@H](N[C@@]3(C)CO)C=O"                                                                                                                                                                                        
A1CRO SMILES           CACTVS               3.385   "CCCCCC(=O)N[CH](CC(=O)N(CC)CC)C(=O)N[CH](Cc1ccc(F)cc1)C(=O)N[CH](Cc2ccc(F)cc2F)[C]3(O)O[CH](C)[CH](N[C]3(C)CO)C=O"                                                                                                                                                                                                   
A1CRO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCCCC(=O)N[C@H](CC(=O)N(CC)CC)C(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)N[C@@H](Cc2ccc(cc2F)F)[C@]3([C@](N[C@@H]([C@@H](O3)C)C=O)(C)CO)O"                                                                                                                                                                                      
A1CRO SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCCC(=O)NC(CC(=O)N(CC)CC)C(=O)NC(Cc1ccc(cc1)F)C(=O)NC(Cc2ccc(cc2F)F)C3(C(NC(C(O3)C)C=O)(C)CO)O"                                                                                                                                                                                                                    
# 
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 
A1CRO "SYSTEMATIC NAME" ACDLabs              14.52   "N,N-diethyl-N~2~-hexanoyl-D-asparaginyl-N-{(1S)-2-(2,4-difluorophenyl)-1-[(2S,3S,5S,6S)-5-formyl-2-hydroxy-3-(hydroxymethyl)-3,6-dimethylmorpholin-2-yl]ethyl}-4-fluoro-L-phenylalaninamide"                                                                                      
A1CRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-~{N}-[(2~{S})-1-[[(1~{S})-2-[2,4-bis(fluoranyl)phenyl]-1-[(2~{S},3~{S},5~{S},6~{S})-3-(hydroxymethyl)-5-methanoyl-3,6-dimethyl-2-oxidanyl-morpholin-2-yl]ethyl]amino]-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]-~{N}',~{N}'-diethyl-2-(hexanoylamino)butanediamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CRO "Create component" 2025-08-29 RCSB 
A1CRO "Modify PCM"       2025-08-29 RCSB 
A1CRO "Initial release"  2025-10-29 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CRO 
_pdbx_chem_comp_pcm.modified_residue_id                THR 
_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               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   N 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
