data_A1BB1
# 
_chem_comp.id                                    A1BB1 
_chem_comp.name                                  "(3aR,4R,5S,5aR,10bR)-3a-hydroxy-N,8,10-trimethoxy-5a-(4-methoxyphenyl)-N,2-dimethyl-5-phenyl-3a,4,5,5a-tetrahydro-1H-[1]benzofuro[3',2':1,5]cyclopenta[1,2-d]imidazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H33 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-02 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        559.610 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BB1 
_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        9DTS 
_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 
A1BB1 C15 C1  C 0 1 Y N N N N N -33.844 24.368 43.802 2.116  -2.915 -2.335 C15 A1BB1 1  
A1BB1 C16 C2  C 0 1 Y N N N N N -34.346 25.391 43.003 3.066  -3.208 -1.367 C16 A1BB1 2  
A1BB1 C17 C3  C 0 1 N N N N N N -36.464 25.341 44.135 4.906  -4.460 -0.531 C17 A1BB1 3  
A1BB1 C18 C4  C 0 1 Y N N N N N -33.529 25.981 42.050 3.105  -2.473 -0.191 C18 A1BB1 4  
A1BB1 C19 C5  C 0 1 Y N N N N N -32.211 25.555 41.916 2.198  -1.451 0.013  C19 A1BB1 5  
A1BB1 C20 C6  C 0 1 Y N N N N N -28.396 25.302 42.067 -1.877 -0.778 -0.991 C20 A1BB1 6  
A1BB1 C21 C7  C 0 1 Y N N N N N -27.483 26.102 41.408 -2.999 -1.393 -1.536 C21 A1BB1 7  
A1BB1 C22 C8  C 0 1 Y N N N N N -26.269 26.314 42.032 -3.925 -2.017 -0.717 C22 A1BB1 8  
A1BB1 C23 C9  C 0 1 N N N N N N -24.203 27.529 42.101 -5.933 -3.239 -0.359 C23 A1BB1 9  
A1BB1 C24 C10 C 0 1 Y N N N N N -25.964 25.724 43.253 -3.741 -2.033 0.657  C24 A1BB1 10 
A1BB1 C25 C11 C 0 1 Y N N N N N -26.893 24.913 43.892 -2.623 -1.425 1.208  C25 A1BB1 11 
A1BB1 C26 C12 C 0 1 N N N N N N -25.622 24.581 45.905 -3.435 -2.096 3.339  C26 A1BB1 12 
A1BB1 C27 C13 C 0 1 Y N N N N N -28.128 24.707 43.282 -1.694 -0.804 0.391  C27 A1BB1 13 
A1BB1 C28 C14 C 0 1 N N R N N N -29.339 23.938 43.733 -0.408 -0.088 0.660  C28 A1BB1 14 
A1BB1 C1  C15 C 0 1 N N N N N N -32.146 19.578 44.404 -0.013 5.533  -0.405 C1  A1BB1 15 
A1BB1 C10 C16 C 0 1 Y N N N N N -33.064 21.501 39.643 3.656  2.093  1.683  C10 A1BB1 16 
A1BB1 C11 C17 C 0 1 Y N N N N N -32.210 21.612 40.730 2.425  2.076  1.055  C11 A1BB1 17 
A1BB1 C12 C18 C 0 1 N N R N N N -30.267 24.057 42.460 0.269  -0.041 -0.730 C12 A1BB1 18 
A1BB1 C13 C19 C 0 1 Y N N N N N -31.698 24.531 42.705 1.252  -1.161 -0.952 C13 A1BB1 19 
A1BB1 C14 C20 C 0 1 Y N N N N N -32.529 23.947 43.659 1.215  -1.888 -2.128 C14 A1BB1 20 
A1BB1 C2  C21 C 0 1 N N N N N N -29.765 17.953 43.235 -2.330 4.279  -2.409 C2  A1BB1 21 
A1BB1 C29 C22 C 0 1 N N N N N N -29.928 23.500 45.896 0.800  0.326  2.546  C29 A1BB1 22 
A1BB1 C3  C23 C 0 1 N N N N N N -29.649 20.330 42.604 -1.244 2.666  -0.940 C3  A1BB1 23 
A1BB1 C30 C24 C 0 1 N N N N N N -30.286 23.792 47.307 1.740  0.105  3.703  C30 A1BB1 24 
A1BB1 C31 C25 C 0 1 N N R N N N -29.226 22.419 44.036 -0.612 1.366  1.117  C31 A1BB1 25 
A1BB1 C4  C26 C 0 1 N N R N N N -30.134 21.728 43.005 -0.112 2.259  -0.033 C4  A1BB1 26 
A1BB1 C5  C27 C 0 1 N N S N N N -30.140 22.643 41.803 0.919  1.358  -0.812 C5  A1BB1 27 
A1BB1 C6  C28 C 0 1 Y N N N N N -31.102 22.451 40.663 2.261  1.376  -0.126 C6  A1BB1 28 
A1BB1 C7  C29 C 0 1 Y N N N N N -30.882 23.198 39.508 3.328  0.692  -0.678 C7  A1BB1 29 
A1BB1 C8  C30 C 0 1 Y N N N N N -31.768 23.101 38.440 4.559  0.709  -0.049 C8  A1BB1 30 
A1BB1 C9  C31 C 0 1 Y N N N N N -32.839 22.230 38.505 4.725  1.413  1.129  C9  A1BB1 31 
A1BB1 N1  N1  N 0 1 N N N N N N -30.013 19.373 43.459 -1.188 3.838  -1.604 N1  A1BB1 32 
A1BB1 N2  N2  N 0 1 N N N N N N -29.818 24.486 44.991 0.445  -0.672 1.679  N2  A1BB1 33 
A1BB1 N3  N3  N 0 1 N N N N N N -29.716 22.301 45.409 0.265  1.468  2.293  N3  A1BB1 34 
A1BB1 O1  O1  O 0 1 N N N N N N -30.726 19.715 44.620 -0.026 4.642  -1.523 O1  A1BB1 35 
A1BB1 O2  O2  O 0 1 N N N N N N -29.035 20.076 41.558 -2.206 1.939  -1.074 O2  A1BB1 36 
A1BB1 O3  O3  O 0 1 N N N N N N -35.622 25.889 43.110 3.957  -4.214 -1.571 O3  A1BB1 37 
A1BB1 O4  O4  O 0 1 N N N N N N -29.642 25.032 41.579 -0.865 -0.103 -1.611 O4  A1BB1 38 
A1BB1 O5  O5  O 0 1 N N N N N N -25.363 27.101 41.385 -5.018 -2.614 -1.261 O5  A1BB1 39 
A1BB1 O6  O6  O 0 1 N N N N N N -26.739 24.263 45.088 -2.438 -1.438 2.554  O6  A1BB1 40 
A1BB1 O7  O7  O 0 1 N N N N N N -27.929 21.965 43.938 -1.977 1.637  1.446  O7  A1BB1 41 
A1BB1 H15 H1  H 0 1 N N N N N N -34.481 23.899 44.537 2.084  -3.486 -3.251 H15 A1BB1 42 
A1BB1 H16 H2  H 0 1 N N N N N N -37.448 25.831 44.102 5.556  -5.287 -0.821 H16 A1BB1 43 
A1BB1 H18 H3  H 0 1 N N N N N N -36.587 24.260 43.970 5.507  -3.566 -0.369 H18 A1BB1 44 
A1BB1 H17 H4  H 0 1 N N N N N N -36.002 25.511 45.119 4.380  -4.716 0.388  H17 A1BB1 45 
A1BB1 H19 H5  H 0 1 N N N N N N -33.913 26.766 41.416 3.843  -2.700 0.564  H19 A1BB1 46 
A1BB1 H20 H6  H 0 1 N N N N N N -31.574 26.029 41.184 2.228  -0.878 0.929  H20 A1BB1 47 
A1BB1 H21 H7  H 0 1 N N N N N N -27.708 26.542 40.448 -3.149 -1.385 -2.605 H21 A1BB1 48 
A1BB1 H22 H8  H 0 1 N N N N N N -23.576 28.152 41.446 -6.322 -2.495 0.337  H22 A1BB1 49 
A1BB1 H23 H9  H 0 1 N N N N N N -24.510 28.115 42.980 -6.758 -3.675 -0.922 H23 A1BB1 50 
A1BB1 H24 H10 H 0 1 N N N N N N -23.630 26.650 42.429 -5.418 -4.022 0.197  H24 A1BB1 51 
A1BB1 H25 H11 H 0 1 N N N N N N -25.000 25.897 43.707 -4.465 -2.518 1.296  H25 A1BB1 52 
A1BB1 H28 H12 H 0 1 N N N N N N -25.652 23.972 46.821 -4.399 -1.614 3.180  H28 A1BB1 53 
A1BB1 H27 H13 H 0 1 N N N N N N -24.693 24.370 45.354 -3.499 -3.143 3.042  H27 A1BB1 54 
A1BB1 H26 H14 H 0 1 N N N N N N -25.655 25.647 46.173 -3.167 -2.034 4.394  H26 A1BB1 55 
A1BB1 H1  H15 H 0 1 N N N N N N -32.685 19.850 45.323 -0.163 4.966  0.513  H1  A1BB1 56 
A1BB1 H3  H16 H 0 1 N N N N N N -32.458 20.243 43.586 0.948  6.047  -0.362 H3  A1BB1 57 
A1BB1 H2  H17 H 0 1 N N N N N N -32.377 18.536 44.138 -0.812 6.266  -0.515 H2  A1BB1 58 
A1BB1 H12 H18 H 0 1 N N N N N N -33.913 20.835 39.694 3.784  2.640  2.606  H12 A1BB1 59 
A1BB1 H13 H19 H 0 1 N N N N N N -32.405 21.047 41.629 1.591  2.610  1.486  H13 A1BB1 60 
A1BB1 H14 H20 H 0 1 N N N N N N -32.147 23.160 44.292 0.482  -1.653 -2.885 H14 A1BB1 61 
A1BB1 H5  H21 H 0 1 N N N N N N -29.202 17.822 42.299 -3.004 4.871  -1.790 H5  A1BB1 62 
A1BB1 H6  H22 H 0 1 N N N N N N -29.181 17.546 44.074 -1.975 4.886  -3.241 H6  A1BB1 63 
A1BB1 H4  H23 H 0 1 N N N N N N -30.725 17.420 43.163 -2.861 3.408  -2.794 H4  A1BB1 64 
A1BB1 H32 H24 H 0 1 N N N N N N -30.344 22.851 47.873 1.803  1.015  4.299  H32 A1BB1 65 
A1BB1 H31 H25 H 0 1 N N N N N N -29.518 24.441 47.753 1.368  -0.711 4.323  H31 A1BB1 66 
A1BB1 H30 H26 H 0 1 N N N N N N -31.261 24.301 47.340 2.730  -0.150 3.323  H30 A1BB1 67 
A1BB1 H7  H27 H 0 1 N N N N N N -31.152 21.654 43.414 0.384  3.141  0.373  H7  A1BB1 68 
A1BB1 H8  H28 H 0 1 N N N N N N -29.129 22.600 41.372 1.014  1.691  -1.845 H8  A1BB1 69 
A1BB1 H9  H29 H 0 1 N N N N N N -30.025 23.852 39.442 3.200  0.145  -1.600 H9  A1BB1 70 
A1BB1 H10 H30 H 0 1 N N N N N N -31.619 23.707 37.559 5.393  0.174  -0.480 H10 A1BB1 71 
A1BB1 H11 H31 H 0 1 N N N N N N -33.500 22.124 37.657 5.686  1.426  1.620  H11 A1BB1 72 
A1BB1 H29 H32 H 0 1 N N N N N N -30.033 25.449 45.157 0.714  -1.602 1.735  H29 A1BB1 73 
A1BB1 H33 H33 H 0 1 N N N N N N -27.630 22.050 43.040 -2.152 2.562  1.666  H33 A1BB1 74 
# 
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 
A1BB1 C1  O1  SING N N 1  
A1BB1 O1  N1  SING N N 2  
A1BB1 N1  C2  SING N N 3  
A1BB1 N1  C3  SING N N 4  
A1BB1 C3  O2  DOUB N N 5  
A1BB1 C3  C4  SING N N 6  
A1BB1 C4  C5  SING N N 7  
A1BB1 C5  C6  SING N N 8  
A1BB1 C6  C7  DOUB Y N 9  
A1BB1 C7  C8  SING Y N 10 
A1BB1 C8  C9  DOUB Y N 11 
A1BB1 C9  C10 SING Y N 12 
A1BB1 C10 C11 DOUB Y N 13 
A1BB1 C5  C12 SING N N 14 
A1BB1 C12 C13 SING N N 15 
A1BB1 C13 C14 DOUB Y N 16 
A1BB1 C14 C15 SING Y N 17 
A1BB1 C15 C16 DOUB Y N 18 
A1BB1 C16 O3  SING N N 19 
A1BB1 O3  C17 SING N N 20 
A1BB1 C16 C18 SING Y N 21 
A1BB1 C18 C19 DOUB Y N 22 
A1BB1 C12 O4  SING N N 23 
A1BB1 O4  C20 SING N N 24 
A1BB1 C20 C21 DOUB Y N 25 
A1BB1 C21 C22 SING Y N 26 
A1BB1 C22 O5  SING N N 27 
A1BB1 O5  C23 SING N N 28 
A1BB1 C22 C24 DOUB Y N 29 
A1BB1 C24 C25 SING Y N 30 
A1BB1 C25 O6  SING N N 31 
A1BB1 O6  C26 SING N N 32 
A1BB1 C25 C27 DOUB Y N 33 
A1BB1 C27 C28 SING N N 34 
A1BB1 C28 N2  SING N N 35 
A1BB1 N2  C29 SING N N 36 
A1BB1 C29 C30 SING N N 37 
A1BB1 C29 N3  DOUB N N 38 
A1BB1 N3  C31 SING N N 39 
A1BB1 C31 O7  SING N N 40 
A1BB1 C4  C31 SING N N 41 
A1BB1 C6  C11 SING Y N 42 
A1BB1 C12 C28 SING N N 43 
A1BB1 C13 C19 SING Y N 44 
A1BB1 C20 C27 SING Y N 45 
A1BB1 C28 C31 SING N N 46 
A1BB1 C15 H15 SING N N 47 
A1BB1 C17 H16 SING N N 48 
A1BB1 C17 H18 SING N N 49 
A1BB1 C17 H17 SING N N 50 
A1BB1 C18 H19 SING N N 51 
A1BB1 C19 H20 SING N N 52 
A1BB1 C21 H21 SING N N 53 
A1BB1 C23 H22 SING N N 54 
A1BB1 C23 H23 SING N N 55 
A1BB1 C23 H24 SING N N 56 
A1BB1 C24 H25 SING N N 57 
A1BB1 C26 H28 SING N N 58 
A1BB1 C26 H27 SING N N 59 
A1BB1 C26 H26 SING N N 60 
A1BB1 C1  H1  SING N N 61 
A1BB1 C1  H3  SING N N 62 
A1BB1 C1  H2  SING N N 63 
A1BB1 C10 H12 SING N N 64 
A1BB1 C11 H13 SING N N 65 
A1BB1 C14 H14 SING N N 66 
A1BB1 C2  H5  SING N N 67 
A1BB1 C2  H6  SING N N 68 
A1BB1 C2  H4  SING N N 69 
A1BB1 C30 H32 SING N N 70 
A1BB1 C30 H31 SING N N 71 
A1BB1 C30 H30 SING N N 72 
A1BB1 C4  H7  SING N N 73 
A1BB1 C5  H8  SING N N 74 
A1BB1 C7  H9  SING N N 75 
A1BB1 C8  H10 SING N N 76 
A1BB1 C9  H11 SING N N 77 
A1BB1 N2  H29 SING N N 78 
A1BB1 O7  H33 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 
A1BB1 SMILES           ACDLabs              14.52 "CN(OC)C(=O)C1C(c2ccccc2)C2(Oc3cc(OC)cc(OC)c3C32NC(C)=NC13O)c1ccc(OC)cc1"                                                                                                                                             
A1BB1 InChI            InChI                1.06  "InChI=1S/C31H33N3O7/c1-18-32-30-26-23(39-5)16-22(38-4)17-24(26)41-29(30,20-12-14-21(37-3)15-13-20)25(19-10-8-7-9-11-19)27(31(30,36)33-18)28(35)34(2)40-6/h7-17,25,27,36H,1-6H3,(H,32,33)/t25-,27+,29+,30-,31-/m1/s1" 
A1BB1 InChIKey         InChI                1.06  GEGBQVSIWBLDJE-GRNIXUCMSA-N                                                                                                                                                                                           
A1BB1 SMILES_CANONICAL CACTVS               3.385 "CON(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]3(Oc4cc(OC)cc(OC)c4[C@@]35NC(=N[C@@]15O)C)c6ccc(OC)cc6"                                                                                                                       
A1BB1 SMILES           CACTVS               3.385 "CON(C)C(=O)[CH]1[CH](c2ccccc2)[C]3(Oc4cc(OC)cc(OC)c4[C]35NC(=N[C]15O)C)c6ccc(OC)cc6"                                                                                                                                 
A1BB1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=N[C@]2([C@@H]([C@H]([C@]3([C@]2(N1)c4c(cc(cc4OC)OC)O3)c5ccc(cc5)OC)c6ccccc6)C(=O)N(C)OC)O"                                                                                                                       
A1BB1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=NC2(C(C(C3(C2(N1)c4c(cc(cc4OC)OC)O3)c5ccc(cc5)OC)c6ccccc6)C(=O)N(C)OC)O"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1BB1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   14.52 
_pdbx_chem_comp_identifier.identifier        "(3aR,4R,5S,5aR,10bR)-3a-hydroxy-N,8,10-trimethoxy-5a-(4-methoxyphenyl)-N,2-dimethyl-5-phenyl-3a,4,5,5a-tetrahydro-1H-[1]benzofuro[3',2':1,5]cyclopenta[1,2-d]imidazole-4-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 
A1BB1 "Create component" 2024-10-02 RCSB 
A1BB1 "Initial release"  2025-03-12 RCSB 
# 
