data_A1ACE
# 
_chem_comp.id                                    A1ACE 
_chem_comp.name                                  "(4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H39 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-11 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        569.687 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ACE 
_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        8VKZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ACE C4  C1  C 0 1 N N S N N N 19.772 -5.945  7.867  2.895  1.028  -0.266 C4  A1ACE 1  
A1ACE C5  C2  C 0 1 N N S N N N 18.235 -5.772  7.868  2.738  0.335  1.097  C5  A1ACE 2  
A1ACE C6  C3  C 0 1 N N N N N N 17.849 -4.334  7.481  2.451  1.381  2.176  C6  A1ACE 3  
A1ACE C7  C4  C 0 1 N N N N N N 18.593 -3.268  8.291  3.650  2.326  2.310  C7  A1ACE 4  
A1ACE C8  C5  C 0 1 N N N N N N 20.069 -3.554  8.338  3.939  2.916  0.943  C8  A1ACE 5  
A1ACE C10 C6  C 0 1 N N N N N N 22.399 -2.936  7.890  4.297  4.843  -0.494 C10 A1ACE 6  
A1ACE C13 C7  C 0 1 N N R N N N 20.459 -4.922  8.852  4.101  1.971  -0.211 C13 A1ACE 7  
A1ACE C15 C8  C 0 1 N N S N N N 17.648 -6.755  6.853  1.567  -0.625 0.985  C15 A1ACE 8  
A1ACE C17 C9  C 0 1 N N R N N N 15.927 -8.038  5.756  0.507  -2.691 1.652  C17 A1ACE 9  
A1ACE C20 C10 C 0 1 N N N N N N 16.921 -10.401 6.147  1.434  -4.156 -0.204 C20 A1ACE 10 
A1ACE C21 C11 C 0 1 N N N N N N 18.054 -11.362 5.910  0.504  -5.200 -0.768 C21 A1ACE 11 
A1ACE C22 C12 C 0 1 Y N N N N N 17.580 -7.759  2.581  -2.637 -2.102 -0.034 C22 A1ACE 12 
A1ACE C24 C13 C 0 1 Y N N N N N 17.363 -6.444  0.575  -4.949 -1.627 0.365  C24 A1ACE 13 
A1ACE C26 C14 C 0 1 N N N N N N 19.364 -5.474  -0.621 -6.233 -0.062 -1.107 C26 A1ACE 14 
A1ACE C28 C15 C 0 1 Y N N N N N 19.055 -7.164  -2.475 -6.871 1.356  0.854  C28 A1ACE 15 
A1ACE C29 C16 C 0 1 Y N N N N N 18.573 -7.527  -3.725 -6.913 2.571  1.514  C29 A1ACE 16 
A1ACE C34 C17 C 0 1 Y N N N N N 18.952 -7.604  2.497  -2.653 -1.261 -1.131 C34 A1ACE 17 
A1ACE C23 C18 C 0 1 Y N N N N N 16.794 -7.170  1.604  -3.785 -2.287 0.712  C23 A1ACE 18 
A1ACE C33 C19 C 0 1 Y N N N N N 19.522 -6.882  1.466  -3.817 -0.601 -1.479 C33 A1ACE 19 
A1ACE C30 C20 C 0 1 Y N N N N N 17.935 -6.596  -4.527 -6.379 3.699  0.924  C30 A1ACE 20 
A1ACE C32 C21 C 0 1 Y N N N N N 18.253 -4.942  -2.823 -5.747 2.390  -0.991 C32 A1ACE 21 
A1ACE C25 C22 C 0 1 Y N N N N N 18.737 -6.286  0.492  -4.964 -0.781 -0.729 C25 A1ACE 22 
A1ACE C27 C23 C 0 1 Y N N N N N 18.886 -5.869  -2.002 -6.288 1.266  -0.397 C27 A1ACE 23 
A1ACE C31 C24 C 0 1 Y N N N N N 17.779 -5.281  -4.088 -5.799 3.613  -0.336 C31 A1ACE 24 
A1ACE C11 C25 C 0 1 N N N N N N 22.826 -4.238  8.388  4.395  3.962  -1.671 C11 A1ACE 25 
A1ACE C9  C26 C 0 1 N N N N N N 20.969 -2.673  7.882  4.039  4.232  0.819  C9  A1ACE 26 
A1ACE C12 C27 C 0 1 N N N N N N 21.947 -5.127  8.833  4.298  2.651  -1.523 C12 A1ACE 27 
A1ACE C16 C28 C 0 1 N N N N N N 16.135 -6.748  6.573  1.286  -1.477 2.227  C16 A1ACE 28 
A1ACE C2  C29 C 0 1 N N N N N N 19.487 -8.406  7.143  1.974  -1.033 -1.417 C2  A1ACE 29 
A1ACE C18 C30 C 0 1 N N R N N N 16.959 -8.496  3.730  -1.368 -2.822 0.345  C18 A1ACE 30 
A1ACE C3  C31 C 0 1 N N S N N N 20.229 -7.423  8.051  3.097  0.016  -1.391 C3  A1ACE 31 
A1ACE C19 C32 C 0 1 N N S N N N 17.196 -8.914  5.961  0.906  -2.790 0.150  C19 A1ACE 32 
A1ACE C1  C33 C 0 1 N N S N N N 17.963 -8.239  7.151  1.957  -1.706 -0.057 C1  A1ACE 33 
A1ACE C14 C34 C 0 1 N N N N N N 19.996 -5.054  10.327 5.346  1.122  0.050  C14 A1ACE 34 
A1ACE C   C35 C 0 1 N N N N N N 17.351 -8.724  8.484  3.346  -2.260 0.265  C   A1ACE 35 
A1ACE N   N1  N 0 1 N N N N N N 17.218 -4.324  -4.908 -5.258 4.752  -0.936 N   A1ACE 36 
A1ACE O1  O1  O 0 1 N N N N N N 23.221 -2.075  7.536  4.428  6.047  -0.605 O1  A1ACE 37 
A1ACE O4  O2  O 0 1 N N N N N N 15.834 -10.820 6.455  2.601  -4.415 -0.036 O4  A1ACE 38 
A1ACE O2  O3  O 0 1 N N N N N N 15.967 -7.693  4.356  -0.900 -2.372 1.633  O2  A1ACE 39 
A1ACE O3  O4  O 0 1 N N N N N N 17.924 -8.740  4.745  -0.303 -2.480 -0.569 O3  A1ACE 40 
A1ACE O   O5  O 0 1 N N N N N N 20.247 -7.884  9.405  4.350  -0.646 -1.204 O   A1ACE 41 
A1ACE O5  O6  O 0 1 N N N N N N 17.759 -12.655 6.373  1.235  -6.402 -1.020 O5  A1ACE 42 
A1ACE H1  H1  H 0 1 N N N N N N 20.106 -5.653  6.860  1.997  1.606  -0.480 H1  A1ACE 43 
A1ACE H2  H2  H 0 1 N N N N N N 17.843 -5.999  8.870  3.646  -0.219 1.335  H2  A1ACE 44 
A1ACE H12 H3  H 0 1 N N N N N N 18.078 -4.186  6.415  1.566  1.954  1.899  H12 A1ACE 45 
A1ACE H13 H4  H 0 1 N N N N N N 16.769 -4.206  7.645  2.276  0.880  3.128  H13 A1ACE 46 
A1ACE H15 H5  H 0 1 N N N N N N 18.432 -2.285  7.824  3.412  3.124  3.013  H15 A1ACE 47 
A1ACE H14 H6  H 0 1 N N N N N N 18.197 -3.255  9.317  4.519  1.771  2.664  H14 A1ACE 48 
A1ACE H3  H7  H 0 1 N N N N N N 18.135 -6.530  5.893  0.667  -0.090 0.680  H3  A1ACE 49 
A1ACE H4  H8  H 0 1 N N N N N N 15.011 -8.570  6.052  0.716  -3.610 2.200  H4  A1ACE 50 
A1ACE H25 H9  H 0 1 N N N N N N 18.257 -11.410 4.830  -0.292 -5.403 -0.051 H25 A1ACE 51 
A1ACE H24 H10 H 0 1 N N N N N N 18.947 -10.993 6.435  0.070  -4.836 -1.699 H24 A1ACE 52 
A1ACE H28 H11 H 0 1 N N N N N N 16.728 -5.994  -0.174 -5.847 -1.772 0.947  H28 A1ACE 53 
A1ACE H30 H12 H 0 1 N N N N N N 19.120 -4.414  -0.458 -6.250 0.102  -2.185 H30 A1ACE 54 
A1ACE H29 H13 H 0 1 N N N N N N 20.455 -5.610  -0.578 -7.093 -0.665 -0.818 H29 A1ACE 55 
A1ACE H31 H14 H 0 1 N N N N N N 19.566 -7.895  -1.865 -7.289 0.476  1.318  H31 A1ACE 56 
A1ACE H32 H15 H 0 1 N N N N N N 18.696 -8.542  -4.074 -7.365 2.637  2.493  H32 A1ACE 57 
A1ACE H38 H16 H 0 1 N N N N N N 19.586 -8.053  3.247  -1.757 -1.120 -1.717 H38 A1ACE 58 
A1ACE H27 H17 H 0 1 N N N N N N 15.720 -7.280  1.647  -3.774 -2.948 1.567  H27 A1ACE 59 
A1ACE H37 H18 H 0 1 N N N N N N 20.596 -6.781  1.419  -3.830 0.056  -2.336 H37 A1ACE 60 
A1ACE H33 H19 H 0 1 N N N N N N 17.557 -6.889  -5.495 -6.414 4.647  1.440  H33 A1ACE 61 
A1ACE H36 H20 H 0 1 N N N N N N 18.125 -3.930  -2.469 -5.284 2.317  -1.964 H36 A1ACE 62 
A1ACE H17 H21 H 0 1 N N N N N N 23.878 -4.484  8.395  4.544  4.386  -2.653 H17 A1ACE 63 
A1ACE H16 H22 H 0 1 N N N N N N 20.618 -1.729  7.492  3.930  4.862  1.690  H16 A1ACE 64 
A1ACE H18 H23 H 0 1 N N N N N N 22.329 -6.065  9.208  4.368  2.034  -2.407 H18 A1ACE 65 
A1ACE H22 H24 H 0 1 N N N N N N 15.560 -6.776  7.510  2.218  -1.802 2.690  H22 A1ACE 66 
A1ACE H23 H25 H 0 1 N N N N N N 15.845 -5.861  5.991  0.671  -0.928 2.941  H23 A1ACE 67 
A1ACE H9  H26 H 0 1 N N N N N N 19.724 -9.428  7.474  1.017  -0.547 -1.603 H9  A1ACE 68 
A1ACE H10 H27 H 0 1 N N N N N N 19.845 -8.262  6.113  2.174  -1.770 -2.194 H10 A1ACE 69 
A1ACE H5  H28 H 0 1 N N N N N N 16.525 -9.441  3.371  -1.531 -3.899 0.352  H5  A1ACE 70 
A1ACE H   H29 H 0 1 N N N N N N 21.273 -7.442  7.705  3.114  0.543  -2.345 H   A1ACE 71 
A1ACE H21 H30 H 0 1 N N N N N N 18.907 -4.910  10.384 5.663  0.647  -0.878 H21 A1ACE 72 
A1ACE H19 H31 H 0 1 N N N N N N 20.254 -6.055  10.704 6.148  1.759  0.425  H19 A1ACE 73 
A1ACE H20 H32 H 0 1 N N N N N N 20.500 -4.291  10.939 5.115  0.356  0.790  H20 A1ACE 74 
A1ACE H8  H33 H 0 1 N N N N N N 16.259 -8.591  8.457  4.031  -1.434 0.457  H8  A1ACE 75 
A1ACE H7  H34 H 0 1 N N N N N N 17.587 -9.788  8.630  3.288  -2.897 1.147  H7  A1ACE 76 
A1ACE H6  H35 H 0 1 N N N N N N 17.771 -8.138  9.315  3.710  -2.843 -0.581 H6  A1ACE 77 
A1ACE H35 H36 H 0 1 N N N N N N 17.188 -3.448  -4.427 -5.288 5.605  -0.474 H35 A1ACE 78 
A1ACE H34 H37 H 0 1 N N N N N N 17.770 -4.230  -5.737 -4.853 4.691  -1.815 H34 A1ACE 79 
A1ACE H11 H38 H 0 1 N N N N N N 20.712 -7.258  9.947  4.565  -1.283 -1.898 H11 A1ACE 80 
A1ACE H26 H39 H 0 1 N N N N N N 16.856 -12.688 6.667  0.698  -7.119 -1.385 H26 A1ACE 81 
# 
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 
A1ACE C   C1  SING N N 1  
A1ACE C1  C2  SING N N 2  
A1ACE C2  C3  SING N N 3  
A1ACE O   C3  SING N N 4  
A1ACE C3  C4  SING N N 5  
A1ACE C4  C5  SING N N 6  
A1ACE C6  C5  SING N N 7  
A1ACE C7  C6  SING N N 8  
A1ACE C8  C7  SING N N 9  
A1ACE C8  C9  DOUB N N 10 
A1ACE C9  C10 SING N N 11 
A1ACE O1  C10 DOUB N N 12 
A1ACE C10 C11 SING N N 13 
A1ACE C11 C12 DOUB N N 14 
A1ACE C12 C13 SING N N 15 
A1ACE C4  C13 SING N N 16 
A1ACE C13 C8  SING N N 17 
A1ACE C14 C13 SING N N 18 
A1ACE C5  C15 SING N N 19 
A1ACE C1  C15 SING N N 20 
A1ACE C15 C16 SING N N 21 
A1ACE C16 C17 SING N N 22 
A1ACE C17 O2  SING N N 23 
A1ACE O2  C18 SING N N 24 
A1ACE C18 O3  SING N N 25 
A1ACE O3  C19 SING N N 26 
A1ACE C1  C19 SING N N 27 
A1ACE C17 C19 SING N N 28 
A1ACE C19 C20 SING N N 29 
A1ACE C20 O4  DOUB N N 30 
A1ACE C21 C20 SING N N 31 
A1ACE O5  C21 SING N N 32 
A1ACE C22 C18 SING N N 33 
A1ACE C22 C23 DOUB Y N 34 
A1ACE C23 C24 SING Y N 35 
A1ACE C24 C25 DOUB Y N 36 
A1ACE C26 C25 SING N N 37 
A1ACE C27 C26 SING N N 38 
A1ACE C27 C28 DOUB Y N 39 
A1ACE C28 C29 SING Y N 40 
A1ACE C29 C30 DOUB Y N 41 
A1ACE C30 C31 SING Y N 42 
A1ACE N   C31 SING N N 43 
A1ACE C31 C32 DOUB Y N 44 
A1ACE C32 C27 SING Y N 45 
A1ACE C25 C33 SING Y N 46 
A1ACE C33 C34 DOUB Y N 47 
A1ACE C34 C22 SING Y N 48 
A1ACE C4  H1  SING N N 49 
A1ACE C5  H2  SING N N 50 
A1ACE C6  H12 SING N N 51 
A1ACE C6  H13 SING N N 52 
A1ACE C7  H15 SING N N 53 
A1ACE C7  H14 SING N N 54 
A1ACE C15 H3  SING N N 55 
A1ACE C17 H4  SING N N 56 
A1ACE C21 H25 SING N N 57 
A1ACE C21 H24 SING N N 58 
A1ACE C24 H28 SING N N 59 
A1ACE C26 H30 SING N N 60 
A1ACE C26 H29 SING N N 61 
A1ACE C28 H31 SING N N 62 
A1ACE C29 H32 SING N N 63 
A1ACE C34 H38 SING N N 64 
A1ACE C23 H27 SING N N 65 
A1ACE C33 H37 SING N N 66 
A1ACE C30 H33 SING N N 67 
A1ACE C32 H36 SING N N 68 
A1ACE C11 H17 SING N N 69 
A1ACE C9  H16 SING N N 70 
A1ACE C12 H18 SING N N 71 
A1ACE C16 H22 SING N N 72 
A1ACE C16 H23 SING N N 73 
A1ACE C2  H9  SING N N 74 
A1ACE C2  H10 SING N N 75 
A1ACE C18 H5  SING N N 76 
A1ACE C3  H   SING N N 77 
A1ACE C14 H21 SING N N 78 
A1ACE C14 H19 SING N N 79 
A1ACE C14 H20 SING N N 80 
A1ACE C   H8  SING N N 81 
A1ACE C   H7  SING N N 82 
A1ACE C   H6  SING N N 83 
A1ACE N   H35 SING N N 84 
A1ACE N   H34 SING N N 85 
A1ACE O   H11 SING N N 86 
A1ACE O5  H26 SING N N 87 
# 
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 
A1ACE SMILES           ACDLabs              12.01 "Nc1cccc(c1)Cc1ccc(cc1)C1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO"                                                                                                                                                                                           
A1ACE InChI            InChI                1.06  "InChI=1S/C35H39NO6/c1-33-13-12-25(38)16-23(33)10-11-26-27-17-30-35(29(40)19-37,34(27,2)18-28(39)31(26)33)42-32(41-30)22-8-6-20(7-9-22)14-21-4-3-5-24(36)15-21/h3-9,12-13,15-16,26-28,30-32,37,39H,10-11,14,17-19,36H2,1-2H3/t26-,27-,28+,30+,31+,32+,33-,34-,35+/m0/s1" 
A1ACE InChIKey         InChI                1.06  MPEPSOPXQDGEHP-XSZYCUJUSA-N                                                                                                                                                                                                                                              
A1ACE SMILES_CANONICAL CACTVS               3.385 "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CO)c6ccc(Cc7cccc(N)c7)cc6"                                                                                                                                                         
A1ACE SMILES           CACTVS               3.385 "C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1C[CH]5O[CH](O[C]25C(=O)CO)c6ccc(Cc7cccc(N)c7)cc6"                                                                                                                                                                     
A1ACE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)c5ccc(cc5)Cc6cccc(c6)N)C(=O)CO)CCC7=CC(=O)C=C[C@]37C)O"                                                                                                                                                      
A1ACE SMILES           "OpenEye OEToolkits" 2.0.7 "CC12CC(C3C(C1CC4C2(OC(O4)c5ccc(cc5)Cc6cccc(c6)N)C(=O)CO)CCC7=CC(=O)C=CC37C)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 
A1ACE "SYSTEMATIC NAME" ACDLabs              12.01 "(4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one" 
A1ACE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-6-[4-[(3-aminophenyl)methyl]phenyl]-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ACE "Create component" 2024-01-11 RCSB 
A1ACE "Initial release"  2024-01-24 RCSB 
# 
