data_A1ABK
# 
_chem_comp.id                                    A1ABK 
_chem_comp.name                                  "methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_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                        299.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABK 
_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        7GT5 
_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 
A1ABK C10  C1  C 0 1 Y N N N N N -27.447 31.014 -9.320  -2.640 0.735  -1.393 C10  A1ABK 1  
A1ABK C17  C2  C 0 1 N N N N N N -27.668 28.316 -12.035 2.739  0.391  -0.158 C17  A1ABK 2  
A1ABK C20  C3  C 0 1 N N N N N N -25.689 29.657 -12.177 4.558  1.930  -0.180 C20  A1ABK 3  
A1ABK C01  C4  C 0 1 N N N N N N -25.841 24.518 -9.754  -0.189 -3.453 1.281  C01  A1ABK 4  
A1ABK C02  C5  C 0 1 N N N N N N -25.921 25.619 -8.683  -0.878 -2.105 1.507  C02  A1ABK 5  
A1ABK C03  C6  C 0 1 N N R N N N -25.927 27.036 -9.248  0.157  -0.982 1.418  C03  A1ABK 6  
A1ABK C04  C7  C 0 1 N N S N N N -25.381 28.063 -8.166  -0.507 0.348  1.732  C04  A1ABK 7  
A1ABK C06  C8  C 0 1 Y N N N N N -25.726 29.496 -8.587  -1.583 0.736  0.762  C06  A1ABK 8  
A1ABK C07  C9  C 0 1 Y N N N N N -24.771 30.492 -8.713  -2.586 1.585  1.225  C07  A1ABK 9  
A1ABK C08  C10 C 0 1 Y N N N N N -25.152 31.764 -9.141  -3.602 1.996  0.390  C08  A1ABK 10 
A1ABK C09  C11 C 0 1 Y N N N N N -26.516 32.026 -9.453  -3.628 1.581  -0.929 C09  A1ABK 11 
A1ABK C11  C12 C 0 1 Y N N N N N -27.068 29.742 -8.878  -1.630 0.311  -0.548 C11  A1ABK 12 
A1ABK C16  C13 C 0 1 N N N N N N -27.741 27.143 -11.066 2.157  -0.998 -0.207 C16  A1ABK 13 
A1ABK N15  N1  N 0 1 N N N N N N -27.301 27.509 -9.714  0.716  -0.934 0.052  N15  A1ABK 14 
A1ABK O05  O1  O 0 1 N N N N N N -23.978 27.948 -8.072  0.494  1.368  1.734  O05  A1ABK 15 
A1ABK O13  O2  O 0 1 N N N N N N -28.295 28.057 -7.449  -1.030 -2.071 -1.299 O13  A1ABK 16 
A1ABK O14  O3  O 0 1 N N N N N N -29.417 28.802 -9.468  0.241  -0.134 -2.250 O14  A1ABK 17 
A1ABK O18  O4  O 0 1 N N N N N N -28.584 29.058 -12.338 2.009  1.348  -0.051 O18  A1ABK 18 
A1ABK O19  O5  O 0 1 N N N N N N -26.421 28.498 -12.550 4.068  0.564  -0.234 O19  A1ABK 19 
A1ABK S12  S1  S 0 1 N N N N N N -28.206 28.548 -8.782  -0.405 -0.800 -1.174 S12  A1ABK 20 
A1ABK H101 H1  H 0 0 N N N N N N -28.482 31.208 -9.561  -2.659 0.398  -2.419 H101 A1ABK 21 
A1ABK H201 H2  H 0 0 N N N N N N -24.710 29.650 -12.678 4.141  2.499  -1.011 H201 A1ABK 22 
A1ABK H202 H3  H 0 0 N N N N N N -26.248 30.556 -12.477 4.256  2.388  0.762  H202 A1ABK 23 
A1ABK H203 H4  H 0 0 N N N N N N -25.543 29.663 -11.087 5.646  1.929  -0.251 H203 A1ABK 24 
A1ABK H012 H5  H 0 0 N N N N N N -25.841 23.532 -9.267  0.348  -3.432 0.333  H012 A1ABK 25 
A1ABK H013 H6  H 0 0 N N N N N N -26.709 24.596 -10.425 0.513  -3.642 2.093  H013 A1ABK 26 
A1ABK H011 H7  H 0 0 N N N N N N -24.915 24.639 -10.336 -0.939 -4.244 1.257  H011 A1ABK 27 
A1ABK H021 H8  H 0 0 N N N N N N -26.846 25.473 -8.106  -1.643 -1.956 0.745  H021 A1ABK 28 
A1ABK H022 H9  H 0 0 N N N N N N -25.052 25.516 -8.016  -1.341 -2.095 2.494  H022 A1ABK 29 
A1ABK H031 H10 H 0 0 N N N N N N -25.242 27.067 -10.108 0.958  -1.167 2.134  H031 A1ABK 30 
A1ABK H041 H11 H 0 0 N N N N N N -25.860 27.843 -7.201  -0.945 0.290  2.728  H041 A1ABK 31 
A1ABK H071 H12 H 0 0 N N N N N N -23.737 30.285 -8.481  -2.572 1.918  2.252  H071 A1ABK 32 
A1ABK H081 H13 H 0 0 N N N N N N -24.415 32.547 -9.235  -4.373 2.655  0.762  H081 A1ABK 33 
A1ABK H091 H14 H 0 0 N N N N N N -26.820 33.006 -9.790  -4.413 1.916  -1.590 H091 A1ABK 34 
A1ABK H162 H15 H 0 0 N N N N N N -28.782 26.790 -11.016 2.329  -1.430 -1.193 H162 A1ABK 35 
A1ABK H161 H16 H 0 0 N N N N N N -27.097 26.334 -11.441 2.635  -1.620 0.550  H161 A1ABK 36 
A1ABK H051 H17 H 0 0 N N N N N N -23.652 28.562 -7.425  0.153  2.252  1.927  H051 A1ABK 37 
# 
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 
A1ABK O19 C20  SING N N 1  
A1ABK O19 C17  SING N N 2  
A1ABK O18 C17  DOUB N N 3  
A1ABK C17 C16  SING N N 4  
A1ABK C16 N15  SING N N 5  
A1ABK C01 C02  SING N N 6  
A1ABK N15 C03  SING N N 7  
A1ABK N15 S12  SING N N 8  
A1ABK O14 S12  DOUB N N 9  
A1ABK C09 C10  DOUB Y N 10 
A1ABK C09 C08  SING Y N 11 
A1ABK C10 C11  SING Y N 12 
A1ABK C03 C02  SING N N 13 
A1ABK C03 C04  SING N N 14 
A1ABK C08 C07  DOUB Y N 15 
A1ABK C11 S12  SING N N 16 
A1ABK C11 C06  DOUB Y N 17 
A1ABK S12 O13  DOUB N N 18 
A1ABK C07 C06  SING Y N 19 
A1ABK C06 C04  SING N N 20 
A1ABK C04 O05  SING N N 21 
A1ABK C10 H101 SING N N 22 
A1ABK C20 H201 SING N N 23 
A1ABK C20 H202 SING N N 24 
A1ABK C20 H203 SING N N 25 
A1ABK C01 H012 SING N N 26 
A1ABK C01 H013 SING N N 27 
A1ABK C01 H011 SING N N 28 
A1ABK C02 H021 SING N N 29 
A1ABK C02 H022 SING N N 30 
A1ABK C03 H031 SING N N 31 
A1ABK C04 H041 SING N N 32 
A1ABK C07 H071 SING N N 33 
A1ABK C08 H081 SING N N 34 
A1ABK C09 H091 SING N N 35 
A1ABK C16 H162 SING N N 36 
A1ABK C16 H161 SING N N 37 
A1ABK O05 H051 SING N N 38 
# 
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 
A1ABK SMILES           ACDLabs              12.01 "O=C(OC)CN1C(CC)C(O)c2ccccc2S1(=O)=O"                                                                                    
A1ABK InChI            InChI                1.06  "InChI=1S/C13H17NO5S/c1-3-10-13(16)9-6-4-5-7-11(9)20(17,18)14(10)8-12(15)19-2/h4-7,10,13,16H,3,8H2,1-2H3/t10-,13+/m1/s1" 
A1ABK InChIKey         InChI                1.06  UMEAPODGVBXJKU-MFKMUULPSA-N                                                                                              
A1ABK SMILES_CANONICAL CACTVS               3.385 "CC[C@@H]1[C@@H](O)c2ccccc2[S](=O)(=O)N1CC(=O)OC"                                                                        
A1ABK SMILES           CACTVS               3.385 "CC[CH]1[CH](O)c2ccccc2[S](=O)(=O)N1CC(=O)OC"                                                                            
A1ABK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1[C@H](c2ccccc2S(=O)(=O)N1CC(=O)OC)O"                                                                           
A1ABK SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1C(c2ccccc2S(=O)(=O)N1CC(=O)OC)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 
A1ABK "SYSTEMATIC NAME" ACDLabs              12.01 "methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate"                  
A1ABK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl 2-[(3~{R},4~{S})-3-ethyl-4-oxidanyl-1,1-bis(oxidanylidene)-3,4-dihydro-1$l^{6},2-benzothiazin-2-yl]ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ABK "Create component" 2024-01-04 RCSB 
A1ABK "Initial release"  2024-01-24 RCSB 
# 
