data_A1BXD
# 
_chem_comp.id                                    A1BXD 
_chem_comp.name                                  Amenamevir 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-20 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        482.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXD 
_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        9NEL 
_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 
A1BXD C10 C1  C 0 1 N N N N N N 151.125 143.970 135.290 1.066  0.991  -0.999 C10 A1BXD 1  
A1BXD N12 N1  N 0 1 N N N N N N 152.261 144.251 134.388 2.241  1.407  -1.513 N12 A1BXD 2  
A1BXD C13 C2  C 0 1 Y N N N N N 152.776 145.576 134.072 3.439  0.856  -1.054 C13 A1BXD 3  
A1BXD C15 C3  C 0 1 Y N N N N N 154.615 147.119 134.223 5.676  0.105  -1.486 C15 A1BXD 4  
A1BXD C17 C4  C 0 1 Y N N N N N 152.586 147.685 132.976 4.761  -0.025 0.743  C17 A1BXD 5  
A1BXD C21 C5  C 0 1 Y N N N N N 156.094 150.692 132.469 9.065  -1.585 0.439  C21 A1BXD 6  
A1BXD C24 C6  C 0 1 N N N N N N 149.509 142.654 137.596 -1.844 -0.233 -0.987 C24 A1BXD 7  
A1BXD C26 C7  C 0 1 N N N N N N 148.370 142.544 138.348 -3.044 -0.710 -0.211 C26 A1BXD 8  
A1BXD C28 C8  C 0 1 N N N N N N 147.491 141.900 140.672 -5.519 -0.429 0.040  C28 A1BXD 9  
A1BXD C01 C9  C 0 1 N N N N N N 147.361 144.088 135.013 -0.452 0.651  1.906  C01 A1BXD 10 
A1BXD C02 C10 C 0 1 Y N N N N N 147.272 142.560 134.982 -1.495 1.676  1.543  C02 A1BXD 11 
A1BXD C03 C11 C 0 1 Y N N N N N 146.145 141.980 134.386 -2.041 2.483  2.522  C03 A1BXD 12 
A1BXD C04 C12 C 0 1 Y N N N N N 145.999 140.601 134.316 -3.000 3.424  2.190  C04 A1BXD 13 
A1BXD C05 C13 C 0 1 Y N N N N N 146.973 139.791 134.844 -3.414 3.559  0.878  C05 A1BXD 14 
A1BXD C06 C14 C 0 1 Y N N N N N 148.085 140.362 135.436 -2.872 2.756  -0.106 C06 A1BXD 15 
A1BXD C07 C15 C 0 1 Y N N N N N 148.243 141.768 135.507 -1.905 1.814  0.224  C07 A1BXD 16 
A1BXD N08 N2  N 0 1 N N N N N N 149.487 142.317 136.170 -1.350 1.002  -0.771 N08 A1BXD 17 
A1BXD C09 C16 C 0 1 N N N N N N 150.743 142.489 135.443 -0.230 1.495  -1.578 C09 A1BXD 18 
A1BXD O11 O1  O 0 1 N N N N N N 150.574 144.869 135.838 1.053  0.208  -0.073 O11 A1BXD 19 
A1BXD C14 C17 C 0 1 Y N N N N N 154.085 145.899 134.529 4.492  0.649  -1.937 C14 A1BXD 20 
A1BXD C16 C18 C 0 1 Y N N N N N 153.890 148.002 133.458 5.816  -0.238 -0.142 C16 A1BXD 21 
A1BXD C18 C19 C 0 1 Y N N N N N 152.044 146.447 133.294 3.579  0.519  0.288  C18 A1BXD 22 
A1BXD C19 C20 C 0 1 Y N N N N N 154.609 149.314 133.184 7.088  -0.824 0.346  C19 A1BXD 23 
A1BXD N20 N3  N 0 1 Y N N N N N 155.751 149.415 132.465 8.191  -1.077 -0.394 N20 A1BXD 24 
A1BXD O22 O2  O 0 1 Y N N N N N 155.225 151.332 133.182 8.484  -1.627 1.642  O22 A1BXD 25 
A1BXD N23 N4  N 0 1 Y N N N N N 154.308 150.514 133.615 7.357  -1.185 1.574  N23 A1BXD 26 
A1BXD O25 O3  O 0 1 N N N N N N 150.481 143.078 138.095 -1.323 -0.960 -1.806 O25 A1BXD 27 
A1BXD C27 C21 C 0 1 N N N N N N 148.733 141.822 139.778 -4.313 -0.174 -0.868 C27 A1BXD 28 
A1BXD S29 S1  S 0 1 N N N N N N 147.160 143.475 140.883 -5.753 -2.221 0.223  S29 A1BXD 29 
A1BXD O30 O4  O 0 1 N N N N N N 148.521 144.250 141.467 -5.981 -2.784 -1.062 O30 A1BXD 30 
A1BXD O31 O5  O 0 1 N N N N N N 145.920 143.644 141.919 -6.695 -2.453 1.261  O31 A1BXD 31 
A1BXD C32 C22 C 0 1 N N N N N N 146.725 144.203 139.456 -4.109 -2.738 0.800  C32 A1BXD 32 
A1BXD C33 C23 C 0 1 N N N N N N 147.921 144.105 138.524 -3.054 -2.236 -0.189 C33 A1BXD 33 
A1BXD C34 C24 C 0 1 N N N N N N 149.146 139.418 136.015 -3.324 2.904  -1.535 C34 A1BXD 34 
A1BXD H1  H1  H 0 1 N N N N N N 152.713 143.468 133.960 2.254  2.090  -2.202 H1  A1BXD 35 
A1BXD H2  H2  H 0 1 N N N N N N 155.598 147.389 134.580 6.493  -0.055 -2.173 H2  A1BXD 36 
A1BXD H3  H3  H 0 1 N N N N N N 152.032 148.392 132.377 4.869  -0.287 1.786  H3  A1BXD 37 
A1BXD H4  H4  H 0 1 N N N N N N 156.947 151.124 131.967 10.066 -1.912 0.198  H4  A1BXD 38 
A1BXD H5  H5  H 0 1 N N N N N N 147.566 141.984 137.848 -2.984 -0.336 0.811  H5  A1BXD 39 
A1BXD H6  H6  H 0 1 N N N N N N 146.642 141.397 140.185 -5.341 0.017  1.018  H6  A1BXD 40 
A1BXD H7  H7  H 0 1 N N N N N N 147.693 141.423 141.642 -6.411 0.011  -0.405 H7  A1BXD 41 
A1BXD H8  H8  H 0 1 N N N N N N 146.894 144.464 135.935 0.533  1.119  1.902  H8  A1BXD 42 
A1BXD H9  H9  H 0 1 N N N N N N 148.417 144.394 134.985 -0.662 0.255  2.899  H9  A1BXD 43 
A1BXD H10 H10 H 0 1 N N N N N N 146.836 144.504 134.141 -0.472 -0.161 1.179  H10 A1BXD 44 
A1BXD H11 H11 H 0 1 N N N N N N 145.376 142.617 133.974 -1.720 2.380  3.548  H11 A1BXD 45 
A1BXD H12 H12 H 0 1 N N N N N N 145.126 140.169 133.850 -3.425 4.053  2.958  H12 A1BXD 46 
A1BXD H13 H13 H 0 1 N N N N N N 146.872 138.717 134.798 -4.162 4.294  0.622  H13 A1BXD 47 
A1BXD H14 H14 H 0 1 N N N N N N 150.637 142.045 134.442 -0.231 2.585  -1.574 H14 A1BXD 48 
A1BXD H15 H15 H 0 1 N N N N N N 151.544 141.971 135.991 -0.335 1.135  -2.602 H15 A1BXD 49 
A1BXD H16 H16 H 0 1 N N N N N N 154.652 145.187 135.111 4.383  0.915  -2.978 H16 A1BXD 50 
A1BXD H17 H17 H 0 1 N N N N N N 151.063 146.170 132.937 2.761  0.684  0.974  H17 A1BXD 51 
A1BXD H18 H18 H 0 1 N N N N N N 149.005 140.770 139.607 -4.208 0.897  -1.037 H18 A1BXD 52 
A1BXD H19 H19 H 0 1 N N N N N N 149.573 142.345 140.258 -4.466 -0.676 -1.823 H19 A1BXD 53 
A1BXD H20 H20 H 0 1 N N N N N N 146.470 145.258 139.633 -3.918 -2.312 1.785  H20 A1BXD 54 
A1BXD H21 H21 H 0 1 N N N N N N 145.860 143.685 139.016 -4.068 -3.825 0.859  H21 A1BXD 55 
A1BXD H22 H22 H 0 1 N N N N N N 148.759 144.679 138.946 -3.285 -2.611 -1.186 H22 A1BXD 56 
A1BXD H23 H23 H 0 1 N N N N N N 147.651 144.519 137.541 -2.072 -2.600 0.115  H23 A1BXD 57 
A1BXD H24 H24 H 0 1 N N N N N N 149.891 139.183 135.240 -2.694 3.636  -2.042 H24 A1BXD 58 
A1BXD H25 H25 H 0 1 N N N N N N 149.644 139.905 136.867 -3.244 1.943  -2.043 H25 A1BXD 59 
A1BXD H26 H26 H 0 1 N N N N N N 148.664 138.489 136.354 -4.360 3.240  -1.555 H26 A1BXD 60 
# 
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 
A1BXD N20 C21 DOUB Y N 1  
A1BXD N20 C19 SING Y N 2  
A1BXD C21 O22 SING Y N 3  
A1BXD C17 C18 DOUB Y N 4  
A1BXD C17 C16 SING Y N 5  
A1BXD O22 N23 SING Y N 6  
A1BXD C19 C16 SING N N 7  
A1BXD C19 N23 DOUB Y N 8  
A1BXD C18 C13 SING Y N 9  
A1BXD C16 C15 DOUB Y N 10 
A1BXD C13 N12 SING N N 11 
A1BXD C13 C14 DOUB Y N 12 
A1BXD C15 C14 SING Y N 13 
A1BXD C04 C03 DOUB Y N 14 
A1BXD C04 C05 SING Y N 15 
A1BXD C03 C02 SING Y N 16 
A1BXD N12 C10 SING N N 17 
A1BXD C05 C06 DOUB Y N 18 
A1BXD C02 C01 SING N N 19 
A1BXD C02 C07 DOUB Y N 20 
A1BXD C10 C09 SING N N 21 
A1BXD C10 O11 DOUB N N 22 
A1BXD C06 C07 SING Y N 23 
A1BXD C06 C34 SING N N 24 
A1BXD C09 N08 SING N N 25 
A1BXD C07 N08 SING N N 26 
A1BXD N08 C24 SING N N 27 
A1BXD C24 O25 DOUB N N 28 
A1BXD C24 C26 SING N N 29 
A1BXD C26 C33 SING N N 30 
A1BXD C26 C27 SING N N 31 
A1BXD C33 C32 SING N N 32 
A1BXD C32 S29 SING N N 33 
A1BXD C27 C28 SING N N 34 
A1BXD C28 S29 SING N N 35 
A1BXD S29 O30 DOUB N N 36 
A1BXD S29 O31 DOUB N N 37 
A1BXD N12 H1  SING N N 38 
A1BXD C15 H2  SING N N 39 
A1BXD C17 H3  SING N N 40 
A1BXD C21 H4  SING N N 41 
A1BXD C26 H5  SING N N 42 
A1BXD C28 H6  SING N N 43 
A1BXD C28 H7  SING N N 44 
A1BXD C01 H8  SING N N 45 
A1BXD C01 H9  SING N N 46 
A1BXD C01 H10 SING N N 47 
A1BXD C03 H11 SING N N 48 
A1BXD C04 H12 SING N N 49 
A1BXD C05 H13 SING N N 50 
A1BXD C09 H14 SING N N 51 
A1BXD C09 H15 SING N N 52 
A1BXD C14 H16 SING N N 53 
A1BXD C18 H17 SING N N 54 
A1BXD C27 H18 SING N N 55 
A1BXD C27 H19 SING N N 56 
A1BXD C32 H20 SING N N 57 
A1BXD C32 H21 SING N N 58 
A1BXD C33 H22 SING N N 59 
A1BXD C33 H23 SING N N 60 
A1BXD C34 H24 SING N N 61 
A1BXD C34 H25 SING N N 62 
A1BXD C34 H26 SING N N 63 
# 
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 
A1BXD SMILES           ACDLabs              14.52   "O=S1(=O)CCC(CC1)C(=O)N(CC(=O)Nc1ccc(cc1)c1ncon1)c1c(C)cccc1C"                                                                                                       
A1BXD InChI            InChI                1.06    "InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)" 
A1BXD InChIKey         InChI                1.06    MNHNIVNAFBSLLX-UHFFFAOYSA-N                                                                                                                                          
A1BXD SMILES_CANONICAL CACTVS               3.385   "Cc1cccc(C)c1N(CC(=O)Nc2ccc(cc2)c3nocn3)C(=O)C4CC[S](=O)(=O)CC4"                                                                                                     
A1BXD SMILES           CACTVS               3.385   "Cc1cccc(C)c1N(CC(=O)Nc2ccc(cc2)c3nocn3)C(=O)C4CC[S](=O)(=O)CC4"                                                                                                     
A1BXD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1N(CC(=O)Nc2ccc(cc2)c3ncon3)C(=O)C4CCS(=O)(=O)CC4)C"                                                                                                       
A1BXD SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1N(CC(=O)Nc2ccc(cc2)c3ncon3)C(=O)C4CCS(=O)(=O)CC4)C"                                                                                                       
# 
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 
A1BXD "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,6-dimethylphenyl)-N-{2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl}-1,1-dioxo-1lambda~6~-thiane-4-carboxamide"                         
A1BXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,6-dimethylphenyl)-~{N}-[2-[[4-(1,2,4-oxadiazol-3-yl)phenyl]amino]-2-oxidanylidene-ethyl]-1,1-bis(oxidanylidene)thiane-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 
A1BXD "Create component" 2025-02-20 RCSB 
A1BXD "Modify name"      2025-03-06 RCSB 
A1BXD "Initial release"  2025-08-13 RCSB 
# 
