data_A1AHA
# 
_chem_comp.id                                    A1AHA 
_chem_comp.name                                  TMC-95B 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H40 N6 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-06 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        680.705 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AHA 
_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        9AW7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AHA N1  N1  N 0 1 N N N N N N 57.883 -135.177 33.500 -3.041 -1.054 0.275  N1  A1AHA 1  
A1AHA N3  N2  N 0 1 N N N N N N 61.595 -135.849 38.084 2.766  -0.723 -1.023 N3  A1AHA 2  
A1AHA C4  C1  C 0 1 N N N N N N 57.122 -134.596 28.960 -3.207 -3.139 6.124  C4  A1AHA 3  
A1AHA C5  C2  C 0 1 N N N N N N 56.697 -136.072 31.709 -2.894 -1.471 2.694  C5  A1AHA 4  
A1AHA C6  C3  C 0 1 N N N N N N 57.644 -135.107 32.198 -2.756 -1.910 1.276  C6  A1AHA 5  
A1AHA C7  C4  C 0 1 N N S N N N 58.454 -134.089 34.265 -2.905 -1.484 -1.112 C7  A1AHA 6  
A1AHA C8  C5  C 0 1 N N N N N N 57.348 -133.396 35.054 -3.810 -0.682 -2.045 C8  A1AHA 7  
A1AHA C10 C6  C 0 1 Y N N N N N 56.892 -134.867 37.029 -2.877 1.394  -1.033 C10 A1AHA 8  
A1AHA C13 C7  C 0 1 Y N N N N N 54.438 -135.620 36.062 -5.227 2.783  -1.463 C13 A1AHA 9  
A1AHA C15 C8  C 0 1 Y N N N N N 56.647 -136.247 39.067 -1.755 3.263  0.002  C15 A1AHA 10 
A1AHA C17 C9  C 0 1 Y N N N N N 56.542 -136.678 41.444 -0.381 4.455  1.546  C17 A1AHA 11 
A1AHA C20 C10 C 0 1 Y N N N N N 57.906 -136.780 39.070 -0.583 2.587  -0.457 C20 A1AHA 12 
A1AHA C21 C11 C 0 1 N N N N N N 59.741 -137.818 38.344 0.875  1.294  -1.644 C21 A1AHA 13 
A1AHA C22 C12 C 0 1 N N S N N N 59.858 -137.763 39.875 1.411  1.494  -0.226 C22 A1AHA 14 
A1AHA C24 C13 C 0 1 N N R N N N 62.008 -136.428 39.352 3.426  0.126  -0.000 C24 A1AHA 15 
A1AHA C26 C14 C 0 1 N N R N N N 61.273 -133.808 36.806 0.823  -2.170 -1.508 C26 A1AHA 16 
A1AHA C28 C15 C 0 1 N N N N N N 62.681 -133.708 34.752 0.121  -4.058 -2.957 C28 A1AHA 17 
A1AHA C1  C16 C 0 1 N N N N N N 55.957 -138.000 30.345 -1.097 -2.302 4.188  C1  A1AHA 18 
A1AHA C11 C17 C 0 1 Y N N N N N 56.102 -135.731 37.782 -2.977 2.739  -0.641 C11 A1AHA 19 
A1AHA C12 C18 C 0 1 Y N N N N N 54.866 -136.121 37.264 -4.154 3.433  -0.868 C12 A1AHA 20 
A1AHA C14 C19 C 0 1 Y N N N N N 55.241 -134.744 35.352 -5.122 1.455  -1.832 C14 A1AHA 21 
A1AHA C16 C20 C 0 1 Y N N N N N 55.964 -136.199 40.280 -1.630 4.227  0.967  C16 A1AHA 22 
A1AHA C18 C21 C 0 1 Y N N N N N 57.814 -137.225 41.424 0.713  3.667  1.210  C18 A1AHA 23 
A1AHA C19 C22 C 0 1 Y N N N N N 58.479 -137.291 40.223 0.613  2.696  0.254  C19 A1AHA 24 
A1AHA C2  C23 C 0 1 N N S N N N 56.737 -136.686 30.325 -2.576 -2.428 3.814  C2  A1AHA 25 
A1AHA C23 C24 C 0 1 N N S N N N 60.851 -136.679 40.279 2.917  1.573  -0.220 C23 A1AHA 26 
A1AHA C25 C25 C 0 1 N N N N N N 60.890 -134.725 37.956 1.914  -1.697 -0.566 C25 A1AHA 27 
A1AHA C27 C26 C 0 1 N N N N N N 62.541 -134.304 36.125 1.101  -3.626 -1.898 C27 A1AHA 28 
A1AHA C29 C27 C 0 1 N N N N N N 59.571 -134.541 35.200 -1.470 -1.415 -1.568 C29 A1AHA 29 
A1AHA C3  C28 C 0 1 N N N N N N 56.181 -135.728 29.263 -3.439 -2.094 5.032  C3  A1AHA 30 
A1AHA C30 C29 C 0 1 N N N N N N 63.074 -135.558 40.015 4.924  0.081  -0.185 C30 A1AHA 31 
A1AHA C31 C30 C 0 1 N N N N N N 63.576 -133.925 41.780 7.192  0.384  0.652  C31 A1AHA 32 
A1AHA C32 C31 C 0 1 N N N N N N 62.827 -133.004 42.695 7.879  0.821  1.947  C32 A1AHA 33 
A1AHA C33 C32 C 0 1 N N N N N N 63.695 -132.516 43.815 9.397  0.775  1.760  C33 A1AHA 34 
A1AHA C9  C33 C 0 1 Y N N N N N 56.480 -134.355 35.820 -3.941 0.755  -1.622 C9  A1AHA 35 
A1AHA N2  N3  N 0 1 N N N N N N 58.766 -136.976 38.005 -0.382 1.787  -1.581 N2  A1AHA 36 
A1AHA N4  N4  N 0 1 N N N N N N 63.714 -132.915 34.548 0.176  -5.309 -3.456 N4  A1AHA 37 
A1AHA N5  N5  N 0 1 N N N N N N 60.185 -133.566 35.867 -0.503 -2.089 -0.876 N5  A1AHA 38 
A1AHA N6  N6  N 0 1 N N N N N N 62.672 -134.716 40.964 5.739  0.427  0.831  N6  A1AHA 39 
A1AHA O1  O1  O 0 1 N N N N N N 55.812 -136.437 32.467 -3.261 -0.348 2.946  O1  A1AHA 40 
A1AHA O10 O2  O 0 1 N N N N N N 64.239 -135.619 39.644 5.394  -0.266 -1.248 O10 A1AHA 41 
A1AHA O2  O3  O 0 1 N N N N N N 58.216 -134.332 31.445 -2.387 -3.039 1.024  O2  A1AHA 42 
A1AHA O3  O4  O 0 1 N N N N N N 54.060 -136.985 37.948 -4.263 4.738  -0.510 O3  A1AHA 43 
A1AHA O4  O5  O 0 1 N N N N N N 60.464 -138.446 37.586 1.431  0.802  -2.597 O4  A1AHA 44 
A1AHA O5  O6  O 0 1 N N N N N N 60.159 -139.053 40.354 0.967  0.380  0.576  O5  A1AHA 45 
A1AHA O6  O7  O 0 1 N N N N N N 61.381 -137.042 41.538 3.382  2.415  0.836  O6  A1AHA 46 
A1AHA O7  O8  O 0 1 N N N N N N 60.012 -134.386 38.736 2.016  -2.158 0.550  O7  A1AHA 47 
A1AHA O8  O9  O 0 1 N N N N N N 61.868 -133.988 33.884 -0.717 -3.280 -3.362 O8  A1AHA 48 
A1AHA O9  O10 O 0 1 N N N N N N 59.870 -135.719 35.311 -1.176 -0.765 -2.552 O9  A1AHA 49 
A1AHA H10 H1  H 0 1 N N N N N N 57.657 -136.026 33.978 -3.339 -0.154 0.477  H10 A1AHA 50 
A1AHA H26 H2  H 0 1 N N N N N N 61.859 -136.329 37.247 2.923  -0.588 -1.972 H26 A1AHA 51 
A1AHA H7  H3  H 0 1 N N N N N N 56.676 -133.942 28.196 -2.156 -3.137 6.413  H7  A1AHA 52 
A1AHA H8  H4  H 0 1 N N N N N N 57.305 -134.016 29.877 -3.823 -2.901 6.992  H8  A1AHA 53 
A1AHA H9  H5  H 0 1 N N N N N N 58.074 -135.001 28.586 -3.478 -4.126 5.747  H9  A1AHA 54 
A1AHA H11 H6  H 0 1 N N N N N N 58.879 -133.353 33.567 -3.218 -2.543 -1.166 H11 A1AHA 55 
A1AHA H13 H7  H 0 1 N N N N N N 57.811 -132.698 35.766 -3.410 -0.722 -3.064 H13 A1AHA 56 
A1AHA H12 H8  H 0 1 N N N N N N 56.714 -132.836 34.351 -4.807 -1.140 -2.061 H12 A1AHA 57 
A1AHA H14 H9  H 0 1 N N N N N N 57.864 -134.588 37.408 -1.963 0.846  -0.850 H14 A1AHA 58 
A1AHA H16 H10 H 0 1 N N N N N N 53.474 -135.909 35.669 -6.149 3.320  -1.637 H16 A1AHA 59 
A1AHA H19 H11 H 0 1 N N N N N N 55.996 -136.624 42.375 -0.267 5.240  2.278  H19 A1AHA 60 
A1AHA H25 H12 H 0 1 N N N N N N 62.474 -137.402 39.142 3.171  -0.213 1.003  H25 A1AHA 61 
A1AHA H27 H13 H 0 1 N N N N N N 61.527 -132.838 37.258 0.837  -1.555 -2.408 H27 A1AHA 62 
A1AHA H3  H14 H 0 1 N N N N N N 56.377 -138.665 31.114 -0.482 -2.541 3.320  H3  A1AHA 63 
A1AHA H1  H15 H 0 1 N N N N N N 54.901 -137.796 30.574 -0.890 -1.283 4.511  H1  A1AHA 64 
A1AHA H2  H16 H 0 1 N N N N N N 56.031 -138.485 29.361 -0.867 -2.995 4.997  H2  A1AHA 65 
A1AHA H17 H17 H 0 1 N N N N N N 54.889 -134.355 34.408 -5.961 0.954  -2.292 H17 A1AHA 66 
A1AHA H18 H18 H 0 1 N N N N N N 54.968 -135.782 40.313 -2.487 4.804  1.284  H18 A1AHA 67 
A1AHA H20 H19 H 0 1 N N N N N N 58.273 -137.591 42.331 1.652  3.833  1.717  H20 A1AHA 68 
A1AHA H4  H20 H 0 1 N N N N N N 57.784 -136.909 30.073 -2.783 -3.448 3.491  H4  A1AHA 69 
A1AHA H23 H21 H 0 1 N N N N N N 60.292 -135.738 40.383 3.284  1.948  -1.179 H23 A1AHA 70 
A1AHA H28 H22 H 0 1 N N N N N N 63.412 -134.017 36.733 2.116  -3.711 -2.285 H28 A1AHA 71 
A1AHA H29 H23 H 0 1 N N N N N N 62.499 -135.400 36.039 0.993  -4.264 -1.020 H29 A1AHA 72 
A1AHA H5  H24 H 0 1 N N N N N N 56.000 -136.294 28.337 -4.490 -2.096 4.744  H5  A1AHA 73 
A1AHA H6  H25 H 0 1 N N N N N N 55.232 -135.309 29.628 -3.169 -1.108 5.410  H6  A1AHA 74 
A1AHA H34 H26 H 0 1 N N N N N N 64.197 -134.602 42.385 7.479  1.057  -0.156 H34 A1AHA 75 
A1AHA H35 H27 H 0 1 N N N N N N 64.222 -133.326 41.121 7.498  -0.633 0.403  H35 A1AHA 76 
A1AHA H37 H28 H 0 1 N N N N N N 62.470 -132.139 42.117 7.574  1.837  2.195  H37 A1AHA 77 
A1AHA H36 H29 H 0 1 N N N N N N 61.967 -133.543 43.118 7.593  0.148  2.755  H36 A1AHA 78 
A1AHA H39 H30 H 0 1 N N N N N N 63.114 -131.845 44.464 9.887  1.087  2.683  H39 A1AHA 79 
A1AHA H38 H31 H 0 1 N N N N N N 64.053 -133.375 44.402 9.702  -0.241 1.512  H38 A1AHA 80 
A1AHA H40 H32 H 0 1 N N N N N N 64.556 -131.971 43.401 9.684  1.448  0.952  H40 A1AHA 81 
A1AHA H21 H33 H 0 1 N N N N N N 58.670 -136.546 37.107 -1.051 1.621  -2.263 H21 A1AHA 82 
A1AHA H31 H34 H 0 1 N N N N N N 63.862 -132.509 33.646 -0.456 -5.587 -4.138 H31 A1AHA 83 
A1AHA H30 H35 H 0 1 N N N N N N 64.349 -132.719 35.295 0.846  -5.931 -3.133 H30 A1AHA 84 
A1AHA H32 H36 H 0 1 N N N N N N 59.886 -132.624 35.717 -0.679 -2.496 -0.011 H32 A1AHA 85 
A1AHA H33 H37 H 0 1 N N N N N N 61.689 -134.623 41.125 5.363  0.705  1.681  H33 A1AHA 86 
A1AHA H15 H38 H 0 1 N N N N N N 53.265 -137.138 37.451 -3.998 5.359  -1.202 H15 A1AHA 87 
A1AHA H22 H39 H 0 1 N N N N N N 60.449 -139.599 39.633 0.005  0.286  0.620  H22 A1AHA 88 
A1AHA H24 H40 H 0 1 N N N N N N 62.006 -136.385 41.820 4.345  2.497  0.879  H24 A1AHA 89 
# 
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 
A1AHA C1  C2  SING N N 1  
A1AHA C2  C3  SING N N 2  
A1AHA C3  C4  SING N N 3  
A1AHA C2  C5  SING N N 4  
A1AHA C5  O1  DOUB N N 5  
A1AHA C5  C6  SING N N 6  
A1AHA C6  O2  DOUB N N 7  
A1AHA C6  N1  SING N N 8  
A1AHA N1  C7  SING N N 9  
A1AHA C7  C8  SING N N 10 
A1AHA C8  C9  SING N N 11 
A1AHA C9  C10 SING Y N 12 
A1AHA C10 C11 DOUB Y N 13 
A1AHA C11 C12 SING Y N 14 
A1AHA C12 O3  SING N N 15 
A1AHA C12 C13 DOUB Y N 16 
A1AHA C13 C14 SING Y N 17 
A1AHA C11 C15 SING N N 18 
A1AHA C15 C16 SING Y N 19 
A1AHA C16 C17 DOUB Y N 20 
A1AHA C17 C18 SING Y N 21 
A1AHA C18 C19 DOUB Y N 22 
A1AHA C19 C20 SING Y N 23 
A1AHA C20 N2  SING N N 24 
A1AHA N2  C21 SING N N 25 
A1AHA C21 O4  DOUB N N 26 
A1AHA C21 C22 SING N N 27 
A1AHA C22 O5  SING N N 28 
A1AHA C22 C23 SING N N 29 
A1AHA C23 O6  SING N N 30 
A1AHA C23 C24 SING N N 31 
A1AHA C24 N3  SING N N 32 
A1AHA N3  C25 SING N N 33 
A1AHA C25 O7  DOUB N N 34 
A1AHA C25 C26 SING N N 35 
A1AHA C26 C27 SING N N 36 
A1AHA C27 C28 SING N N 37 
A1AHA C28 N4  SING N N 38 
A1AHA C28 O8  DOUB N N 39 
A1AHA C26 N5  SING N N 40 
A1AHA N5  C29 SING N N 41 
A1AHA C29 O9  DOUB N N 42 
A1AHA C24 C30 SING N N 43 
A1AHA C30 O10 DOUB N N 44 
A1AHA C30 N6  SING N N 45 
A1AHA N6  C31 SING N N 46 
A1AHA C31 C32 SING N N 47 
A1AHA C32 C33 SING N N 48 
A1AHA C7  C29 SING N N 49 
A1AHA C9  C14 DOUB Y N 50 
A1AHA C15 C20 DOUB Y N 51 
A1AHA C19 C22 SING N N 52 
A1AHA N1  H10 SING N N 53 
A1AHA N3  H26 SING N N 54 
A1AHA C4  H7  SING N N 55 
A1AHA C4  H8  SING N N 56 
A1AHA C4  H9  SING N N 57 
A1AHA C7  H11 SING N N 58 
A1AHA C8  H13 SING N N 59 
A1AHA C8  H12 SING N N 60 
A1AHA C10 H14 SING N N 61 
A1AHA C13 H16 SING N N 62 
A1AHA C17 H19 SING N N 63 
A1AHA C24 H25 SING N N 64 
A1AHA C26 H27 SING N N 65 
A1AHA C1  H3  SING N N 66 
A1AHA C1  H1  SING N N 67 
A1AHA C1  H2  SING N N 68 
A1AHA C14 H17 SING N N 69 
A1AHA C16 H18 SING N N 70 
A1AHA C18 H20 SING N N 71 
A1AHA C2  H4  SING N N 72 
A1AHA C23 H23 SING N N 73 
A1AHA C27 H28 SING N N 74 
A1AHA C27 H29 SING N N 75 
A1AHA C3  H5  SING N N 76 
A1AHA C3  H6  SING N N 77 
A1AHA C31 H34 SING N N 78 
A1AHA C31 H35 SING N N 79 
A1AHA C32 H37 SING N N 80 
A1AHA C32 H36 SING N N 81 
A1AHA C33 H39 SING N N 82 
A1AHA C33 H38 SING N N 83 
A1AHA C33 H40 SING N N 84 
A1AHA N2  H21 SING N N 85 
A1AHA N4  H31 SING N N 86 
A1AHA N4  H30 SING N N 87 
A1AHA N5  H32 SING N N 88 
A1AHA N6  H33 SING N N 89 
A1AHA O3  H15 SING N N 90 
A1AHA O5  H22 SING N N 91 
A1AHA O6  H24 SING N N 92 
# 
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 
A1AHA InChI            InChI                1.06  "InChI=1S/C33H40N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h6-10,12,15,20-21,25,27,40,43,49H,4-5,11,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/t15-,20-,21+,25+,27-,33-/m0/s1" 
A1AHA InChIKey         InChI                1.06  ZFRUGHBQNDDFAE-MWLBPRBSSA-N                                                                                                                                                                                                                                                                                                 
A1AHA SMILES_CANONICAL CACTVS               3.385 "CCCNC(=O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H]1O)NC(=O)C(=O)[C@@H](C)CC"                                                                                                                                                                                                     
A1AHA SMILES           CACTVS               3.385 "CCCNC(=O)[CH]1NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C]4(O)[CH]1O)NC(=O)C(=O)[CH](C)CC"                                                                                                                                                                                                               
A1AHA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCNC(=O)[C@H]1[C@@H]([C@]2(c3cccc(c3NC2=O)-c4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)NC(=O)C(=O)[C@@H](C)CC)O)O"                                                                                                                                                                                                    
A1AHA SMILES           "OpenEye OEToolkits" 2.0.7 "CCCNC(=O)C1C(C2(c3cccc(c3NC2=O)-c4cc(ccc4O)CC(C(=O)NC(C(=O)N1)CC(=O)N)NC(=O)C(=O)C(C)CC)O)O"                                                                                                                                                                                                                               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AHA "Create component" 2024-03-06 RCSB 
A1AHA "Initial release"  2025-03-19 RCSB 
# 
