data_A1ABV
# 
_chem_comp.id                                    A1ABV 
_chem_comp.name                                  "(4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N O3 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                        241.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABV 
_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        7GTM 
_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 
A1ABV C10  C1  C 0 1 Y N N N N N 45.188 -40.323 -27.016 -3.750 0.712  -0.036 C10  A1ABV 1  
A1ABV C13  C2  C 0 1 Y N N N N N 45.089 -40.437 -29.870 -1.262 -0.479 -0.031 C13  A1ABV 2  
A1ABV C01  C3  C 0 1 N N N N N N 42.632 -41.474 -34.120 2.832  1.226  -1.259 C01  A1ABV 3  
A1ABV C02  C4  C 0 1 N N N N N N 43.416 -40.228 -33.636 2.717  -0.041 -0.409 C02  A1ABV 4  
A1ABV C03  C5  C 0 1 N N N N N N 42.712 -38.895 -34.054 3.830  -0.053 0.641  C03  A1ABV 5  
A1ABV C05  C6  C 0 1 N N N N N N 42.455 -40.005 -31.262 0.991  0.993  1.195  C05  A1ABV 6  
A1ABV C06  C7  C 0 1 N N S N N N 42.517 -40.660 -29.844 -0.196 1.738  0.607  C06  A1ABV 7  
A1ABV C08  C8  C 0 1 Y N N N N N 43.903 -40.526 -29.126 -1.367 0.859  0.283  C08  A1ABV 8  
A1ABV C09  C9  C 0 1 Y N N N N N 43.966 -40.453 -27.699 -2.629 1.447  0.287  C09  A1ABV 9  
A1ABV C11  C10 C 0 1 Y N N N N N 46.389 -40.254 -27.748 -3.632 -0.625 -0.364 C11  A1ABV 10 
A1ABV C12  C11 C 0 1 Y N N N N N 46.314 -40.315 -29.155 -2.384 -1.217 -0.360 C12  A1ABV 11 
A1ABV N04  N1  N 0 1 N N N N N N 43.655 -40.246 -32.136 1.414  -0.064 0.260  N04  A1ABV 12 
A1ABV O07  O1  O 0 1 N N N N N N 42.191 -42.012 -30.004 0.225  2.392  -0.592 O07  A1ABV 13 
A1ABV O15  O2  O 0 1 N N N N N N 46.034 -39.462 -32.071 0.322  -2.092 1.187  O15  A1ABV 14 
A1ABV O16  O3  O 0 1 N N N N N N 45.647 -41.817 -31.860 0.546  -1.799 -1.290 O16  A1ABV 15 
A1ABV S14  S1  S 0 1 N N N N N N 45.207 -40.499 -31.557 0.309  -1.289 0.015  S14  A1ABV 16 
A1ABV H101 H1  H 0 0 N N N N N N 45.205 -40.276 -25.937 -4.723 1.181  -0.028 H101 A1ABV 17 
A1ABV H013 H2  H 0 0 N N N N N N 43.161 -42.386 -33.805 2.039  1.235  -2.007 H013 A1ABV 18 
A1ABV H011 H3  H 0 0 N N N N N N 41.623 -41.466 -33.681 2.736  2.103  -0.618 H011 A1ABV 19 
A1ABV H012 H4  H 0 0 N N N N N N 42.555 -41.455 -35.217 3.801  1.244  -1.757 H012 A1ABV 20 
A1ABV H021 H5  H 0 0 N N N N N N 44.398 -40.246 -34.131 2.812  -0.918 -1.050 H021 A1ABV 21 
A1ABV H031 H6  H 0 0 N N N N N N 43.301 -38.039 -33.691 3.734  0.824  1.282  H031 A1ABV 22 
A1ABV H032 H7  H 0 0 N N N N N N 42.636 -38.849 -35.150 3.748  -0.956 1.246  H032 A1ABV 23 
A1ABV H033 H8  H 0 0 N N N N N N 41.704 -38.859 -33.615 4.799  -0.036 0.143  H033 A1ABV 24 
A1ABV H052 H9  H 0 0 N N N N N N 42.344 -38.919 -31.130 1.814  1.689  1.357  H052 A1ABV 25 
A1ABV H051 H10 H 0 0 N N N N N N 41.571 -40.403 -31.782 0.703  0.542  2.145  H051 A1ABV 26 
A1ABV H061 H11 H 0 0 N N N N N N 41.764 -40.165 -29.213 -0.516 2.499  1.320  H061 A1ABV 27 
A1ABV H091 H12 H 0 0 N N N N N N 43.049 -40.499 -27.130 -2.732 2.491  0.546  H091 A1ABV 28 
A1ABV H111 H13 H 0 0 N N N N N N 47.340 -40.157 -27.246 -4.508 -1.202 -0.620 H111 A1ABV 29 
A1ABV H121 H14 H 0 0 N N N N N N 47.234 -40.267 -29.719 -2.283 -2.261 -0.620 H121 A1ABV 30 
A1ABV H071 H15 H 0 0 N N N N N N 42.218 -42.447 -29.160 -0.474 2.893  -1.033 H071 A1ABV 31 
# 
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 
A1ABV C01 C02  SING N N 1  
A1ABV C03 C02  SING N N 2  
A1ABV C02 N04  SING N N 3  
A1ABV N04 S14  SING N N 4  
A1ABV N04 C05  SING N N 5  
A1ABV O15 S14  DOUB N N 6  
A1ABV O16 S14  DOUB N N 7  
A1ABV S14 C13  SING N N 8  
A1ABV C05 C06  SING N N 9  
A1ABV O07 C06  SING N N 10 
A1ABV C13 C12  DOUB Y N 11 
A1ABV C13 C08  SING Y N 12 
A1ABV C06 C08  SING N N 13 
A1ABV C12 C11  SING Y N 14 
A1ABV C08 C09  DOUB Y N 15 
A1ABV C11 C10  DOUB Y N 16 
A1ABV C09 C10  SING Y N 17 
A1ABV C10 H101 SING N N 18 
A1ABV C01 H013 SING N N 19 
A1ABV C01 H011 SING N N 20 
A1ABV C01 H012 SING N N 21 
A1ABV C02 H021 SING N N 22 
A1ABV C03 H031 SING N N 23 
A1ABV C03 H032 SING N N 24 
A1ABV C03 H033 SING N N 25 
A1ABV C05 H052 SING N N 26 
A1ABV C05 H051 SING N N 27 
A1ABV C06 H061 SING N N 28 
A1ABV C09 H091 SING N N 29 
A1ABV C11 H111 SING N N 30 
A1ABV C12 H121 SING N N 31 
A1ABV O07 H071 SING N N 32 
# 
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 
A1ABV SMILES           ACDLabs              12.01 "CC(C)N1CC(O)c2ccccc2S1(=O)=O"                                                                        
A1ABV InChI            InChI                1.06  "InChI=1S/C11H15NO3S/c1-8(2)12-7-10(13)9-5-3-4-6-11(9)16(12,14)15/h3-6,8,10,13H,7H2,1-2H3/t10-/m1/s1" 
A1ABV InChIKey         InChI                1.06  POZDFSDLONLUBY-SNVBAGLBSA-N                                                                           
A1ABV SMILES_CANONICAL CACTVS               3.385 "CC(C)N1C[C@@H](O)c2ccccc2[S]1(=O)=O"                                                                 
A1ABV SMILES           CACTVS               3.385 "CC(C)N1C[CH](O)c2ccccc2[S]1(=O)=O"                                                                   
A1ABV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1C[C@H](c2ccccc2S1(=O)=O)O"                                                                    
A1ABV SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)N1CC(c2ccccc2S1(=O)=O)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 
A1ABV "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione"  
A1ABV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-1,1-bis(oxidanylidene)-2-propan-2-yl-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 
A1ABV "Create component" 2024-01-04 RCSB 
A1ABV "Initial release"  2024-01-24 RCSB 
# 
