data_RDK
# 
_chem_comp.id                                    RDK 
_chem_comp.name                                  "(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 Cl N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-22 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        401.867 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RDK 
_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        7GLW 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
RDK N1  N1  N  0 1 N N N N N N -20.330 4.819  27.495 1.594  -0.124 0.653  N1  RDK 1  
RDK C4  C1  C  0 1 Y N N N N N -22.175 3.723  33.037 -4.041 -0.242 -0.825 C4  RDK 2  
RDK C5  C2  C  0 1 Y N N N N N -22.026 2.349  33.038 -4.367 1.099  -0.900 C5  RDK 3  
RDK C6  C3  C  0 1 Y N N N N N -21.956 1.679  31.833 -3.556 2.032  -0.280 C6  RDK 4  
RDK C7  C4  C  0 1 Y N N N N N -22.004 2.342  30.621 -2.428 1.624  0.401  C7  RDK 5  
RDK C8  C5  C  0 1 Y N N N N N -22.122 3.732  30.594 -2.090 0.275  0.474  C8  RDK 6  
RDK C10 C6  C  0 1 Y N N N N N -19.080 4.821  26.829 2.649  -0.119 -0.262 C10 RDK 7  
RDK C13 C7  C  0 1 Y N N N N N -17.236 6.057  25.792 4.991  0.195  -0.827 C13 RDK 8  
RDK C15 C8  C  0 1 Y N N N N N -17.372 8.447  25.453 6.565  0.833  0.853  C15 RDK 9  
RDK C17 C9  C  0 1 Y N N N N N -19.220 7.306  26.468 4.267  0.539  1.474  C17 RDK 10 
RDK O2  O1  O  0 1 N N N N N N -19.668 4.329  29.608 0.116  0.326  -0.939 O2  RDK 11 
RDK C9  C10 C  0 1 N N N N N N -20.561 4.540  28.803 0.329  0.056  0.224  C9  RDK 12 
RDK C1  C11 C  0 1 N N S N N N -22.042 4.449  29.240 -0.820 -0.079 1.190  C1  RDK 13 
RDK CL  CL1 CL 0 0 N N N N N N -21.798 -0.056 31.834 -3.958 3.719  -0.358 CL  RDK 14 
RDK C3  C12 C  0 1 Y N N N N N -22.229 4.402  31.828 -2.916 -0.648 -0.129 C3  RDK 15 
RDK S   S1  S  0 1 N N N N N N -22.447 6.141  31.883 -2.553 -2.376 -0.032 S   RDK 16 
RDK O   O2  O  0 1 N N N N N N -21.545 6.698  32.844 -2.406 -2.840 -1.367 O   RDK 17 
RDK O1  O3  O  0 1 N N N N N N -23.843 6.439  31.990 -3.472 -2.937 0.896  O1  RDK 18 
RDK N   N2  N  0 1 N N N N N N -21.951 6.597  30.400 -1.046 -2.455 0.675  N   RDK 19 
RDK C2  C13 C  0 1 N N N N N N -22.630 5.878  29.312 -0.807 -1.486 1.764  C2  RDK 20 
RDK C   C14 C  0 1 N N N N N N -22.820 3.630  28.192 -0.612 0.914  2.335  C   RDK 21 
RDK C18 C15 C  0 1 Y N N N N N -18.537 6.065  26.375 3.961  0.208  0.148  C18 RDK 22 
RDK C16 C16 C  0 1 Y N N N N N -18.648 8.461  26.009 5.552  0.845  1.810  C16 RDK 23 
RDK C14 C17 C  0 1 Y N N N N N -16.671 7.279  25.348 6.303  0.515  -0.445 C14 RDK 24 
RDK C12 C18 C  0 1 Y N N N N N -16.568 4.810  25.687 4.663  -0.140 -2.151 C12 RDK 25 
RDK N2  N3  N  0 1 Y N N N N N -17.075 3.655  26.102 3.425  -0.440 -2.468 N2  RDK 26 
RDK C11 C19 C  0 1 Y N N N N N -18.300 3.677  26.653 2.436  -0.439 -1.587 C11 RDK 27 
RDK H1  H1  H  0 1 N N N N N N -21.130 5.048  26.941 1.772  -0.260 1.597  H1  RDK 28 
RDK H2  H2  H  0 1 N N N N N N -22.249 4.264  33.969 -4.670 -0.976 -1.306 H2  RDK 29 
RDK H3  H3  H  0 1 N N N N N N -21.965 1.806  33.970 -5.247 1.415  -1.440 H3  RDK 30 
RDK H4  H4  H  0 1 N N N N N N -21.950 1.785  29.697 -1.800 2.359  0.883  H4  RDK 31 
RDK H5  H5  H  0 1 N N N N N N -16.932 9.368  25.101 7.575  1.080  1.146  H5  RDK 32 
RDK H6  H6  H  0 1 N N N N N N -20.206 7.339  26.908 3.491  0.552  2.225  H6  RDK 33 
RDK H7  H7  H  0 1 N N N N N N -20.968 6.427  30.328 -0.374 -3.096 0.393  H7  RDK 34 
RDK H8  H8  H  0 1 N N N N N N -22.461 6.399  28.358 0.162  -1.684 2.223  H8  RDK 35 
RDK H9  H9  H  0 1 N N N N N N -23.710 5.827  29.516 -1.592 -1.580 2.514  H9  RDK 36 
RDK H10 H10 H  0 1 N N N N N N -23.876 3.558  28.492 -0.660 1.931  1.947  H10 RDK 37 
RDK H11 H11 H  0 1 N N N N N N -22.750 4.127  27.213 -1.391 0.773  3.084  H11 RDK 38 
RDK H12 H12 H  0 1 N N N N N N -22.389 2.620  28.122 0.364  0.744  2.790  H12 RDK 39 
RDK H13 H13 H  0 1 N N N N N N -19.191 9.392  26.079 5.788  1.100  2.832  H13 RDK 40 
RDK H14 H14 H  0 1 N N N N N N -15.678 7.287  24.923 7.099  0.510  -1.175 H14 RDK 41 
RDK H15 H15 H  0 1 N N N N N N -15.584 4.799  25.241 5.432  -0.156 -2.909 H15 RDK 42 
RDK H16 H16 H  0 1 N N N N N N -18.713 2.736  26.986 1.439  -0.695 -1.913 H16 RDK 43 
# 
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 
RDK C14 C15 DOUB Y N 1  
RDK C14 C13 SING Y N 2  
RDK C15 C16 SING Y N 3  
RDK C12 C13 DOUB Y N 4  
RDK C12 N2  SING Y N 5  
RDK C13 C18 SING Y N 6  
RDK C16 C17 DOUB Y N 7  
RDK N2  C11 DOUB Y N 8  
RDK C18 C17 SING Y N 9  
RDK C18 C10 DOUB Y N 10 
RDK C11 C10 SING Y N 11 
RDK C10 N1  SING N N 12 
RDK N1  C9  SING N N 13 
RDK C   C1  SING N N 14 
RDK C9  C1  SING N N 15 
RDK C9  O2  DOUB N N 16 
RDK C1  C2  SING N N 17 
RDK C1  C8  SING N N 18 
RDK C2  N   SING N N 19 
RDK N   S   SING N N 20 
RDK C8  C7  DOUB Y N 21 
RDK C8  C3  SING Y N 22 
RDK C7  C6  SING Y N 23 
RDK C3  S   SING N N 24 
RDK C3  C4  DOUB Y N 25 
RDK C6  CL  SING N N 26 
RDK C6  C5  DOUB Y N 27 
RDK S   O1  DOUB N N 28 
RDK S   O   DOUB N N 29 
RDK C4  C5  SING Y N 30 
RDK N1  H1  SING N N 31 
RDK C4  H2  SING N N 32 
RDK C5  H3  SING N N 33 
RDK C7  H4  SING N N 34 
RDK C15 H5  SING N N 35 
RDK C17 H6  SING N N 36 
RDK N   H7  SING N N 37 
RDK C2  H8  SING N N 38 
RDK C2  H9  SING N N 39 
RDK C   H10 SING N N 40 
RDK C   H11 SING N N 41 
RDK C   H12 SING N N 42 
RDK C16 H13 SING N N 43 
RDK C14 H14 SING N N 44 
RDK C12 H15 SING N N 45 
RDK C11 H16 SING N N 46 
# 
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 
RDK SMILES           ACDLabs              12.01 "Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2ccccc21"                                                                                                   
RDK InChI            InChI                1.06  "InChI=1S/C19H16ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h2-10,22H,11H2,1H3,(H,23,24)/t19-/m1/s1" 
RDK InChIKey         InChI                1.06  PHRFKYXEKRVOIU-LJQANCHMSA-N                                                                                                                           
RDK SMILES_CANONICAL CACTVS               3.385 "C[C@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34"                                                                                              
RDK SMILES           CACTVS               3.385 "C[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34"                                                                                               
RDK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4"                                                                                                
RDK SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4"                                                                                                   
# 
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 
RDK "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide"           
RDK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-methyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2-benzothiazine-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 
RDK "Create component" 2023-08-22 RCSB 
RDK "Initial release"  2023-11-08 RCSB 
# 
