data_A1D55
# 
_chem_comp.id                                    A1D55 
_chem_comp.name                                  "(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H28 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-12 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        540.563 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D55 
_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        8WMU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D55 N1  N1  N 0 1 N N N N N N -19.086 67.406 -46.407 2.320  0.447  0.548  N1  A1D55 1  
A1D55 C4  C1  C 0 1 Y N N N N N -18.053 63.258 -43.827 -1.703 2.539  1.257  C4  A1D55 2  
A1D55 C5  C2  C 0 1 Y N N N N N -18.310 64.646 -43.833 -0.893 1.458  0.902  C5  A1D55 3  
A1D55 C6  C3  C 0 1 Y N N N N N -18.290 65.330 -45.045 0.230  1.634  0.124  C6  A1D55 4  
A1D55 C7  C4  C 0 1 N N R N N N -18.577 65.361 -42.522 -1.321 0.101  1.432  C7  A1D55 5  
A1D55 C8  C5  C 0 1 N N R N N N -19.552 66.463 -42.874 -0.126 -0.826 1.354  C8  A1D55 6  
A1D55 C10 C6  C 0 1 N N S N N N -18.530 66.854 -45.185 1.126  0.483  -0.300 C10 A1D55 7  
A1D55 C13 C7  C 0 1 N N N N N N -20.049 68.577 -43.700 1.187  -2.089 -0.127 C13 A1D55 8  
A1D55 C15 C8  C 0 1 Y N N N N N -17.384 65.829 -40.280 -3.407 -1.255 1.163  C15 A1D55 9  
A1D55 C17 C9  C 0 1 Y N N N N N -15.023 66.374 -40.259 -4.517 -1.443 -0.960 C17 A1D55 10 
A1D55 C20 C10 C 0 1 N N N N N N -17.405 66.048 -37.505 -5.246 -2.842 2.350  C20 A1D55 11 
A1D55 C21 C11 C 0 1 N N N N N N -13.068 65.548 -39.366 -6.720 -1.145 -1.806 C21 A1D55 12 
A1D55 C22 C12 C 0 1 N N N N N N -14.105 66.861 -43.720 -2.575 0.510  -3.382 C22 A1D55 13 
A1D55 C24 C13 C 0 1 Y N N N N N -20.347 69.423 -46.859 4.630  -0.128 0.852  C24 A1D55 14 
A1D55 C26 C14 C 0 1 Y N N N N N -19.218 71.506 -47.388 5.929  -0.929 -1.050 C26 A1D55 15 
A1D55 C28 C15 C 0 1 Y N N N N N -17.975 69.485 -46.960 3.619  -0.358 -1.326 C28 A1D55 16 
A1D55 C1  C16 C 0 1 Y N N N N N -18.036 64.625 -46.228 0.605  2.901  -0.328 C1  A1D55 17 
A1D55 C11 C17 C 0 1 N N N N N N -17.052 61.240 -46.586 -0.932 5.980  0.654  C11 A1D55 18 
A1D55 C12 C18 C 0 1 N N N N N N -20.096 67.359 -41.804 -0.390 -2.287 1.569  C12 A1D55 19 
A1D55 C14 C19 C 0 1 Y N N N N N -17.398 65.734 -41.673 -2.445 -0.445 0.589  C14 A1D55 20 
A1D55 C16 C20 C 0 1 Y N N N N N -16.223 66.148 -39.577 -4.443 -1.758 0.392  C16 A1D55 21 
A1D55 C18 C21 C 0 1 Y N N N N N -15.029 66.263 -41.639 -3.545 -0.632 -1.535 C18 A1D55 22 
A1D55 C19 C22 C 0 1 Y N N N N N -16.200 65.943 -42.314 -2.512 -0.133 -0.756 C19 A1D55 23 
A1D55 C2  C23 C 0 1 Y N N N N N -17.798 63.273 -46.203 -0.193 3.977  0.021  C2  A1D55 24 
A1D55 C23 C24 C 0 1 Y N N N N N -19.151 68.746 -46.747 3.532  -0.015 0.028  C23 A1D55 25 
A1D55 C25 C25 C 0 1 Y N N N N N -20.397 70.787 -47.180 5.845  -0.588 0.323  C25 A1D55 26 
A1D55 C27 C26 C 0 1 Y N N N N N -18.001 70.804 -47.264 4.788  -0.801 -1.862 C27 A1D55 27 
A1D55 C29 C27 C 0 1 Y N N N N N -21.598 71.519 -47.308 6.991  -0.719 1.131  C29 A1D55 28 
A1D55 C3  C28 C 0 1 Y N N N N N -17.802 62.589 -45.004 -1.344 3.796  0.803  C3  A1D55 29 
A1D55 C30 C29 C 0 1 Y N N N N N -21.571 72.844 -47.616 8.141  -1.172 0.549  C30 A1D55 30 
A1D55 C31 C30 C 0 1 Y N N N N N -20.321 73.492 -47.821 8.155  -1.490 -0.807 C31 A1D55 31 
A1D55 C9  C31 C 0 1 N N S N N N -18.990 67.478 -43.828 0.342  -0.805 -0.137 C9  A1D55 32 
A1D55 N2  N2  N 0 1 Y N N N N N -19.174 72.860 -47.710 7.087  -1.367 -1.556 N2  A1D55 33 
A1D55 O1  O1  O 0 1 N N N N N N -17.530 62.398 -47.206 -0.070 5.291  -0.276 O1  A1D55 34 
A1D55 O2  O2  O 0 1 N N N N N N -17.543 61.286 -45.268 -1.935 4.998  0.992  O2  A1D55 35 
A1D55 O3  O3  O 0 1 N N N N N N -20.337 68.597 -42.324 0.407  -2.991 0.732  O3  A1D55 36 
A1D55 O4  O4  O 0 1 N N N N N N -20.336 67.151 -40.648 -1.180 -2.755 2.356  O4  A1D55 37 
A1D55 O5  O5  O 0 1 N N N N N N -16.212 66.255 -38.219 -5.385 -2.560 0.956  O5  A1D55 38 
A1D55 O6  O6  O 0 1 N N N N N N -13.872 66.663 -39.643 -5.532 -1.935 -1.721 O6  A1D55 39 
A1D55 O7  O7  O 0 1 N N N N N N -13.909 66.457 -42.396 -3.607 -0.329 -2.859 O7  A1D55 40 
A1D55 H1  H1  H 0 1 N N N N N N -20.033 67.085 -46.431 2.271  0.747  1.469  H1  A1D55 41 
A1D55 H2  H2  H 0 1 N N N N N N -18.053 62.717 -42.892 -2.585 2.397  1.865  H2  A1D55 42 
A1D55 H3  H3  H 0 1 N N N N N N -19.156 64.647 -41.918 -1.648 0.195  2.467  H3  A1D55 43 
A1D55 H4  H4  H 0 1 N N N N N N -20.411 65.989 -43.371 0.665  -0.482 2.020  H4  A1D55 44 
A1D55 H5  H5  H 0 1 N N N N N N -17.494 67.219 -45.234 1.418  0.608  -1.343 H5  A1D55 45 
A1D55 H6  H6  H 0 1 N N N N N N -19.651 69.547 -44.032 1.278  -2.498 -1.133 H6  A1D55 46 
A1D55 H7  H7  H 0 1 N N N N N N -20.946 68.329 -44.286 2.171  -1.903 0.303  H7  A1D55 47 
A1D55 H8  H8  H 0 1 N N N N N N -18.297 65.651 -39.732 -3.348 -1.500 2.214  H8  A1D55 48 
A1D55 H9  H9  H 0 1 N N N N N N -17.215 66.173 -36.429 -6.061 -3.490 2.673  H9  A1D55 49 
A1D55 H10 H10 H 0 1 N N N N N N -18.159 66.779 -37.831 -4.293 -3.342 2.526  H10 A1D55 50 
A1D55 H11 H11 H 0 1 N N N N N N -17.775 65.030 -37.697 -5.278 -1.910 2.915  H11 A1D55 51 
A1D55 H12 H12 H 0 1 N N N N N N -12.147 65.876 -38.862 -6.480 -0.172 -2.233 H12 A1D55 52 
A1D55 H13 H13 H 0 1 N N N N N N -13.617 64.854 -38.712 -7.448 -1.651 -2.441 H13 A1D55 53 
A1D55 H14 H14 H 0 1 N N N N N N -12.810 65.039 -40.307 -7.140 -1.011 -0.809 H14 A1D55 54 
A1D55 H15 H15 H 0 1 N N N N N N -13.130 66.981 -44.215 -2.743 0.672  -4.446 H15 A1D55 55 
A1D55 H16 H16 H 0 1 N N N N N N -14.695 66.100 -44.252 -2.587 1.467  -2.861 H16 A1D55 56 
A1D55 H17 H17 H 0 1 N N N N N N -14.644 67.820 -43.735 -1.608 0.029  -3.236 H17 A1D55 57 
A1D55 H18 H18 H 0 1 N N N N N N -21.271 68.888 -46.695 4.557  0.138  1.896  H18 A1D55 58 
A1D55 H19 H19 H 0 1 N N N N N N -17.021 68.985 -46.879 2.748  -0.263 -1.957 H19 A1D55 59 
A1D55 H20 H20 H 0 1 N N N N N N -18.027 65.151 -47.171 1.493  3.038  -0.927 H20 A1D55 60 
A1D55 H21 H21 H 0 1 N N N N N N -17.426 60.345 -47.104 -0.375 6.279  1.542  H21 A1D55 61 
A1D55 H22 H22 H 0 1 N N N N N N -15.952 61.231 -46.586 -1.391 6.848  0.182  H22 A1D55 62 
A1D55 H23 H23 H 0 1 N N N N N N -16.168 65.854 -43.390 -1.759 0.500  -1.201 H23 A1D55 63 
A1D55 H24 H24 H 0 1 N N N N N N -17.070 71.330 -47.415 4.839  -1.058 -2.910 H24 A1D55 64 
A1D55 H25 H25 H 0 1 N N N N N N -22.546 71.023 -47.160 6.962  -0.467 2.181  H25 A1D55 65 
A1D55 H26 H26 H 0 1 N N N N N N -22.492 73.400 -47.704 9.038  -1.284 1.140  H26 A1D55 66 
A1D55 H27 H27 H 0 1 N N N N N N -20.314 74.541 -48.077 9.071  -1.847 -1.254 H27 A1D55 67 
A1D55 H28 H28 H 0 1 N N N N N N -18.079 67.876 -43.358 -0.487 -0.868 -0.841 H28 A1D55 68 
# 
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 
A1D55 C31 N2  DOUB Y N 1  
A1D55 C31 C30 SING Y N 2  
A1D55 N2  C26 SING Y N 3  
A1D55 C30 C29 DOUB Y N 4  
A1D55 C26 C27 DOUB Y N 5  
A1D55 C26 C25 SING Y N 6  
A1D55 C29 C25 SING Y N 7  
A1D55 C27 C28 SING Y N 8  
A1D55 O1  C11 SING N N 9  
A1D55 O1  C2  SING N N 10 
A1D55 C25 C24 DOUB Y N 11 
A1D55 C28 C23 DOUB Y N 12 
A1D55 C24 C23 SING Y N 13 
A1D55 C23 N1  SING N N 14 
A1D55 C11 O2  SING N N 15 
A1D55 N1  C10 SING N N 16 
A1D55 C1  C2  DOUB Y N 17 
A1D55 C1  C6  SING Y N 18 
A1D55 C2  C3  SING Y N 19 
A1D55 O2  C3  SING N N 20 
A1D55 C10 C6  SING N N 21 
A1D55 C10 C9  SING N N 22 
A1D55 C6  C5  DOUB Y N 23 
A1D55 C3  C4  DOUB Y N 24 
A1D55 C5  C4  SING Y N 25 
A1D55 C5  C7  SING N N 26 
A1D55 C9  C13 SING N N 27 
A1D55 C9  C8  SING N N 28 
A1D55 C22 O7  SING N N 29 
A1D55 C13 O3  SING N N 30 
A1D55 C8  C7  SING N N 31 
A1D55 C8  C12 SING N N 32 
A1D55 C7  C14 SING N N 33 
A1D55 O7  C18 SING N N 34 
A1D55 O3  C12 SING N N 35 
A1D55 C19 C14 DOUB Y N 36 
A1D55 C19 C18 SING Y N 37 
A1D55 C12 O4  DOUB N N 38 
A1D55 C14 C15 SING Y N 39 
A1D55 C18 C17 DOUB Y N 40 
A1D55 C15 C16 DOUB Y N 41 
A1D55 C17 O6  SING N N 42 
A1D55 C17 C16 SING Y N 43 
A1D55 O6  C21 SING N N 44 
A1D55 C16 O5  SING N N 45 
A1D55 O5  C20 SING N N 46 
A1D55 N1  H1  SING N N 47 
A1D55 C4  H2  SING N N 48 
A1D55 C7  H3  SING N N 49 
A1D55 C8  H4  SING N N 50 
A1D55 C10 H5  SING N N 51 
A1D55 C13 H6  SING N N 52 
A1D55 C13 H7  SING N N 53 
A1D55 C15 H8  SING N N 54 
A1D55 C20 H9  SING N N 55 
A1D55 C20 H10 SING N N 56 
A1D55 C20 H11 SING N N 57 
A1D55 C21 H12 SING N N 58 
A1D55 C21 H13 SING N N 59 
A1D55 C21 H14 SING N N 60 
A1D55 C22 H15 SING N N 61 
A1D55 C22 H16 SING N N 62 
A1D55 C22 H17 SING N N 63 
A1D55 C24 H18 SING N N 64 
A1D55 C28 H19 SING N N 65 
A1D55 C1  H20 SING N N 66 
A1D55 C11 H21 SING N N 67 
A1D55 C11 H22 SING N N 68 
A1D55 C19 H23 SING N N 69 
A1D55 C27 H24 SING N N 70 
A1D55 C29 H25 SING N N 71 
A1D55 C30 H26 SING N N 72 
A1D55 C31 H27 SING N N 73 
A1D55 C9  H28 SING N N 74 
# 
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 
A1D55 InChI            InChI                1.06  "InChI=1S/C31H28N2O7/c1-35-25-10-17(11-26(36-2)30(25)37-3)27-19-12-23-24(40-15-39-23)13-20(19)29(21-14-38-31(34)28(21)27)33-18-6-7-22-16(9-18)5-4-8-32-22/h4-13,21,27-29,33H,14-15H2,1-3H3/t21-,27+,28-,29+/m0/s1" 
A1D55 InChIKey         InChI                1.06  CKAQZFBCKGLIQY-MHTDFPPDSA-N                                                                                                                                                                                        
A1D55 SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc5ncccc5c4)c6cc7OCOc7cc26"                                                                                                                                 
A1D55 SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Nc4ccc5ncccc5c4)c6cc7OCOc7cc26"                                                                                                                                      
A1D55 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)Nc6ccc7c(c6)cccn7)OCO4"                                                                                                                           
A1D55 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)Nc6ccc7c(c6)cccn7)OCO4"                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1D55 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-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 
A1D55 "Create component"  2024-02-12 PDBC 
A1D55 "Modify descriptor" 2024-09-20 PDBC 
A1D55 "Modify name"       2024-09-20 PDBC 
A1D55 "Initial release"   2024-10-09 RCSB 
# 
