data_A1ABJ
# 
_chem_comp.id                                    A1ABJ 
_chem_comp.name                                  "(4R)-4-hydroxy-2-(2-hydroxyethyl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O4 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                        243.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABJ 
_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        7GT4 
_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 
A1ABJ C10  C1  C 0 1 Y N N N N N 22.446 -19.631 -24.348 3.870  0.315  -0.072 C10  A1ABJ 1  
A1ABJ C13  C2  C 0 1 Y N N N N N 23.158 -22.429 -24.448 1.135  0.679  -0.029 C13  A1ABJ 2  
A1ABJ C02  C3  C 0 1 N N N N N N 20.226 -26.400 -24.469 -3.721 -0.753 -0.125 C02  A1ABJ 3  
A1ABJ C03  C4  C 0 1 N N N N N N 21.806 -26.114 -24.711 -2.498 -0.727 -1.044 C03  A1ABJ 4  
A1ABJ C05  C5  C 0 1 N N N N N N 21.902 -24.438 -22.724 -0.581 -1.692 0.398  C05  A1ABJ 5  
A1ABJ C06  C6  C 0 1 N N R N N N 21.280 -23.042 -22.878 0.792  -1.829 -0.239 C06  A1ABJ 6  
A1ABJ C08  C7  C 0 1 Y N N N N N 22.051 -21.992 -23.670 1.642  -0.599 -0.121 C08  A1ABJ 7  
A1ABJ C09  C8  C 0 1 Y N N N N N 21.731 -20.602 -23.641 3.024  -0.772 -0.124 C09  A1ABJ 8  
A1ABJ C11  C9  C 0 1 Y N N N N N 23.488 -20.049 -25.104 3.351  1.595  -0.009 C11  A1ABJ 9  
A1ABJ C12  C10 C 0 1 Y N N N N N 23.814 -21.401 -25.140 1.982  1.773  0.013  C12  A1ABJ 10 
A1ABJ N04  N1  N 0 1 N N N N N N 22.428 -24.899 -24.010 -1.286 -0.548 -0.240 N04  A1ABJ 11 
A1ABJ O01  O1  O 0 1 N N N N N N 19.551 -25.367 -25.108 -3.870 0.520  0.506  O01  A1ABJ 12 
A1ABJ O07  O2  O 0 1 N N N N N N 20.056 -23.291 -23.521 1.484  -2.906 0.396  O07  A1ABJ 13 
A1ABJ O15  O3  O 0 1 N N N N N N 24.081 -24.318 -25.987 -0.912 1.278  1.400  O15  A1ABJ 14 
A1ABJ O16  O4  O 0 1 N N N N N N 24.701 -24.386 -23.671 -0.949 1.774  -1.053 O16  A1ABJ 15 
A1ABJ S14  S1  S 0 1 N N N N N N 23.713 -24.066 -24.633 -0.610 0.948  0.052  S14  A1ABJ 16 
A1ABJ H101 H1  H 0 0 N N N N N N 22.177 -18.586 -24.293 4.939  0.166  -0.075 H101 A1ABJ 17 
A1ABJ H021 H2  H 0 0 N N N N N N 19.997 -26.399 -23.393 -4.612 -0.975 -0.713 H021 A1ABJ 18 
A1ABJ H022 H3  H 0 0 N N N N N N 19.942 -27.370 -24.903 -3.587 -1.522 0.636  H022 A1ABJ 19 
A1ABJ H031 H4  H 0 0 N N N N N N 22.356 -27.005 -24.374 -2.435 -1.667 -1.592 H031 A1ABJ 20 
A1ABJ H032 H5  H 0 0 N N N N N N 21.953 -25.980 -25.793 -2.591 0.099  -1.749 H032 A1ABJ 21 
A1ABJ H052 H6  H 0 0 N N N N N N 21.134 -25.142 -22.372 -1.148 -2.610 0.242  H052 A1ABJ 22 
A1ABJ H051 H7  H 0 0 N N N N N N 22.721 -24.393 -21.991 -0.470 -1.510 1.467  H051 A1ABJ 23 
A1ABJ H061 H8  H 0 0 N N N N N N 21.094 -22.641 -21.871 0.663  -2.074 -1.294 H061 A1ABJ 24 
A1ABJ H091 H9  H 0 0 N N N N N N 20.892 -20.283 -23.041 3.438  -1.769 -0.169 H091 A1ABJ 25 
A1ABJ H111 H10 H 0 0 N N N N N N 24.063 -19.337 -25.676 4.011  2.449  0.024  H111 A1ABJ 26 
A1ABJ H121 H11 H 0 0 N N N N N N 24.652 -21.686 -25.760 1.570  2.770  0.061  H121 A1ABJ 27 
A1ABJ H011 H12 H 0 0 N N N N N N 18.615 -25.484 -24.998 -4.628 0.576  1.104  H011 A1ABJ 28 
A1ABJ H071 H13 H 0 0 N N N N N N 19.569 -23.945 -23.033 2.372  -3.063 0.048  H071 A1ABJ 29 
# 
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 
A1ABJ O15 S14  DOUB N N 1  
A1ABJ C12 C11  DOUB Y N 2  
A1ABJ C12 C13  SING Y N 3  
A1ABJ O01 C02  SING N N 4  
A1ABJ C11 C10  SING Y N 5  
A1ABJ C03 C02  SING N N 6  
A1ABJ C03 N04  SING N N 7  
A1ABJ S14 C13  SING N N 8  
A1ABJ S14 N04  SING N N 9  
A1ABJ S14 O16  DOUB N N 10 
A1ABJ C13 C08  DOUB Y N 11 
A1ABJ C10 C09  DOUB Y N 12 
A1ABJ N04 C05  SING N N 13 
A1ABJ C08 C09  SING Y N 14 
A1ABJ C08 C06  SING N N 15 
A1ABJ O07 C06  SING N N 16 
A1ABJ C06 C05  SING N N 17 
A1ABJ C10 H101 SING N N 18 
A1ABJ C02 H021 SING N N 19 
A1ABJ C02 H022 SING N N 20 
A1ABJ C03 H031 SING N N 21 
A1ABJ C03 H032 SING N N 22 
A1ABJ C05 H052 SING N N 23 
A1ABJ C05 H051 SING N N 24 
A1ABJ C06 H061 SING N N 25 
A1ABJ C09 H091 SING N N 26 
A1ABJ C11 H111 SING N N 27 
A1ABJ C12 H121 SING N N 28 
A1ABJ O01 H011 SING N N 29 
A1ABJ O07 H071 SING N N 30 
# 
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 
A1ABJ SMILES           ACDLabs              12.01 "OC1CN(CCO)S(=O)(=O)c2ccccc21"                                                                   
A1ABJ InChI            InChI                1.06  "InChI=1S/C10H13NO4S/c12-6-5-11-7-9(13)8-3-1-2-4-10(8)16(11,14)15/h1-4,9,12-13H,5-7H2/t9-/m0/s1" 
A1ABJ InChIKey         InChI                1.06  JXKGNMMMIUVTPS-VIFPVBQESA-N                                                                      
A1ABJ SMILES_CANONICAL CACTVS               3.385 "OCCN1C[C@H](O)c2ccccc2[S]1(=O)=O"                                                               
A1ABJ SMILES           CACTVS               3.385 "OCCN1C[CH](O)c2ccccc2[S]1(=O)=O"                                                                
A1ABJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[C@H](CN(S2(=O)=O)CCO)O"                                                             
A1ABJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(CN(S2(=O)=O)CCO)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 
A1ABJ "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-4-hydroxy-2-(2-hydroxyethyl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione"    
A1ABJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-2-(2-hydroxyethyl)-1,1-bis(oxidanylidene)-3,4-dihydro-1$l^{6},2-benzothiazin-4-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ABJ "Create component" 2024-01-04 RCSB 
A1ABJ "Initial release"  2024-01-24 RCSB 
# 
