data_RTS
# 
_chem_comp.id                                    RTS 
_chem_comp.name                                  "(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-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                               "C22 H21 Cl N4 O4 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                        472.945 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RTS 
_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        7GN6 
_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 
RTS N1  N1  N  0 1 N N N N N N -21.611 6.514  30.841 -2.585 -0.329 0.176  N1  RTS 1  
RTS N3  N2  N  0 1 Y N N N N N -17.106 3.210  26.124 2.524  -3.548 -1.199 N3  RTS 2  
RTS C4  C1  C  0 1 N N S N N N -21.971 4.427  29.440 -0.570 0.461  1.305  C4  RTS 3  
RTS C5  C2  C  0 1 N N N N N N -22.998 3.897  28.420 0.019  0.791  2.678  C5  RTS 4  
RTS C6  C3  C  0 1 N N N N N N -20.527 4.239  28.895 0.255  -0.638 0.686  C6  RTS 5  
RTS C7  C4  C  0 1 Y N N N N N -19.089 4.395  26.891 2.327  -1.436 -0.163 C7  RTS 6  
RTS C8  C5  C  0 1 Y N N N N N -18.327 3.243  26.681 1.773  -2.547 -0.764 C8  RTS 7  
RTS C10 C6  C  0 1 Y N N N N N -17.231 5.616  25.860 4.498  -2.473 -0.495 C10 RTS 8  
RTS C13 C7  C  0 1 Y N N N N N -18.635 8.021  26.055 5.733  -0.296 0.697  C13 RTS 9  
RTS C15 C8  C  0 1 Y N N N N N -18.528 5.635  26.453 3.730  -1.381 -0.016 C15 RTS 10 
RTS C17 C9  C  0 1 Y N N N N N -22.086 2.260  30.713 0.628  2.513  0.629  C17 RTS 11 
RTS C20 C10 C  0 1 Y N N N N N -22.111 3.543  33.185 -1.208 3.139  -1.311 C20 RTS 12 
RTS C21 C11 C  0 1 Y N N N N N -22.238 4.267  32.010 -1.385 2.010  -0.530 C21 RTS 13 
RTS O3  O1  O  0 1 N N N N N N -23.856 6.311  31.902 -3.924 1.714  -0.274 O3  RTS 14 
RTS S   S1  S  0 1 N N N N N N -22.479 5.997  32.130 -2.813 1.003  -0.802 S   RTS 15 
RTS O2  O2  O  0 1 N N N N N N -21.844 6.477  33.318 -2.740 0.543  -2.145 O2  RTS 16 
RTS C2  C12 C  0 1 N N N N N N -20.145 6.530  30.999 -2.947 -1.684 -0.249 C2  RTS 17 
RTS C1  C13 C  0 1 N N N N N N -19.523 7.840  30.553 -4.343 -2.001 0.220  C1  RTS 18 
RTS O   O3  O  0 1 N N N N N N -20.151 8.896  30.609 -5.006 -1.149 0.771  O   RTS 19 
RTS N   N3  N  0 1 N N N N N N -18.279 7.765  30.093 -4.855 -3.233 0.027  N   RTS 20 
RTS C   C14 C  0 1 N N N N N N -17.610 8.895  29.477 -6.212 -3.542 0.483  C   RTS 21 
RTS C19 C15 C  0 1 Y N N N N N -21.939 2.175  33.120 -0.112 3.956  -1.116 C19 RTS 22 
RTS C18 C16 C  0 1 Y N N N N N -21.925 1.556  31.891 0.799  3.644  -0.142 C18 RTS 23 
RTS CL  CL1 CL 0 0 N N N N N N -21.528 -0.135 31.810 2.176  4.670  0.116  CL  RTS 24 
RTS C16 C17 C  0 1 Y N N N N N -22.177 3.651  30.748 -0.470 1.680  0.437  C16 RTS 25 
RTS C3  C18 C  0 1 N N N N N N -22.130 5.970  29.569 -1.989 -0.049 1.496  C3  RTS 26 
RTS O1  O4  O  0 1 N N N N N N -19.602 4.016  29.659 -0.219 -1.746 0.544  O1  RTS 27 
RTS N2  N4  N  0 1 N N N N N N -20.331 4.417  27.565 1.519  -0.391 0.289  N2  RTS 28 
RTS C14 C19 C  0 1 Y N N N N N -19.203 6.878  26.539 4.375  -0.291 0.583  C14 RTS 29 
RTS C12 C20 C  0 1 Y N N N N N -17.372 7.997  25.480 6.489  -1.367 0.227  C12 RTS 30 
RTS C11 C21 C  0 1 Y N N N N N -16.673 6.828  25.385 5.895  -2.443 -0.360 C11 RTS 31 
RTS C9  C22 C  0 1 Y N N N N N -16.579 4.362  25.736 3.832  -3.556 -1.092 C9  RTS 32 
RTS H1  H1  H  0 1 N N N N N N -24.015 4.035  28.817 -0.122 -0.058 3.347  H1  RTS 33 
RTS H2  H2  H  0 1 N N N N N N -22.895 4.450  27.475 1.083  1.000  2.576  H2  RTS 34 
RTS H3  H3  H  0 1 N N N N N N -22.817 2.827  28.240 -0.486 1.665  3.089  H3  RTS 35 
RTS H4  H4  H  0 1 N N N N N N -18.755 2.302  26.992 0.701  -2.602 -0.883 H4  RTS 36 
RTS H5  H5  H  0 1 N N N N N N -19.174 8.954  26.120 6.231  0.544  1.159  H5  RTS 37 
RTS H6  H6  H  0 1 N N N N N N -22.141 1.736  29.770 1.354  2.272  1.391  H6  RTS 38 
RTS H7  H7  H  0 1 N N N N N N -22.146 4.044  34.141 -1.931 3.382  -2.076 H7  RTS 39 
RTS H8  H8  H  0 1 N N N N N N -19.717 5.714  30.398 -2.906 -1.746 -1.337 H8  RTS 40 
RTS H9  H9  H  0 1 N N N N N N -19.903 6.369  32.060 -2.247 -2.399 0.183  H9  RTS 41 
RTS H10 H10 H  0 1 N N N N N N -17.786 6.899  30.174 -4.324 -3.915 -0.414 H10 RTS 42 
RTS H11 H11 H  0 1 N N N N N N -16.594 8.600  29.175 -6.450 -4.578 0.241  H11 RTS 43 
RTS H12 H12 H  0 1 N N N N N N -18.177 9.218  28.591 -6.275 -3.397 1.561  H12 RTS 44 
RTS H13 H13 H  0 1 N N N N N N -17.552 9.724  30.198 -6.922 -2.881 -0.014 H13 RTS 45 
RTS H14 H14 H  0 1 N N N N N N -21.817 1.597  34.024 0.027  4.836  -1.727 H14 RTS 46 
RTS H15 H15 H  0 1 N N N N N N -21.586 6.446  28.740 -2.581 0.708  2.010  H15 RTS 47 
RTS H16 H16 H  0 1 N N N N N N -23.199 6.217  29.496 -1.971 -0.963 2.089  H16 RTS 48 
RTS H17 H17 H  0 1 N N N N N N -21.145 4.580  27.007 1.867  0.514  0.318  H17 RTS 49 
RTS H18 H18 H  0 1 N N N N N N -20.181 6.922  26.994 3.801  0.546  0.952  H18 RTS 50 
RTS H19 H19 H  0 1 N N N N N N -16.938 8.912  25.104 7.564  -1.345 0.330  H19 RTS 51 
RTS H20 H20 H  0 1 N N N N N N -15.687 6.828  24.944 6.494  -3.266 -0.719 H20 RTS 52 
RTS H21 H21 H  0 1 N N N N N N -15.592 4.345  25.298 4.397  -4.398 -1.463 H21 RTS 53 
# 
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 
RTS C11 C12 DOUB Y N 1  
RTS C11 C10 SING Y N 2  
RTS C12 C13 SING Y N 3  
RTS C9  C10 DOUB Y N 4  
RTS C9  N3  SING Y N 5  
RTS C10 C15 SING Y N 6  
RTS C13 C14 DOUB Y N 7  
RTS N3  C8  DOUB Y N 8  
RTS C15 C14 SING Y N 9  
RTS C15 C7  DOUB Y N 10 
RTS C8  C7  SING Y N 11 
RTS C7  N2  SING N N 12 
RTS N2  C6  SING N N 13 
RTS C5  C4  SING N N 14 
RTS C6  C4  SING N N 15 
RTS C6  O1  DOUB N N 16 
RTS C4  C3  SING N N 17 
RTS C4  C16 SING N N 18 
RTS C   N   SING N N 19 
RTS C3  N1  SING N N 20 
RTS N   C1  SING N N 21 
RTS C1  O   DOUB N N 22 
RTS C1  C2  SING N N 23 
RTS C17 C16 DOUB Y N 24 
RTS C17 C18 SING Y N 25 
RTS C16 C21 SING Y N 26 
RTS N1  C2  SING N N 27 
RTS N1  S   SING N N 28 
RTS CL  C18 SING N N 29 
RTS C18 C19 DOUB Y N 30 
RTS O3  S   DOUB N N 31 
RTS C21 S   SING N N 32 
RTS C21 C20 DOUB Y N 33 
RTS S   O2  DOUB N N 34 
RTS C19 C20 SING Y N 35 
RTS C5  H1  SING N N 36 
RTS C5  H2  SING N N 37 
RTS C5  H3  SING N N 38 
RTS C8  H4  SING N N 39 
RTS C13 H5  SING N N 40 
RTS C17 H6  SING N N 41 
RTS C20 H7  SING N N 42 
RTS C2  H8  SING N N 43 
RTS C2  H9  SING N N 44 
RTS N   H10 SING N N 45 
RTS C   H11 SING N N 46 
RTS C   H12 SING N N 47 
RTS C   H13 SING N N 48 
RTS C19 H14 SING N N 49 
RTS C3  H15 SING N N 50 
RTS C3  H16 SING N N 51 
RTS N2  H17 SING N N 52 
RTS C14 H18 SING N N 53 
RTS C12 H19 SING N N 54 
RTS C11 H20 SING N N 55 
RTS C9  H21 SING N N 56 
# 
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 
RTS SMILES           ACDLabs              12.01 "CNC(=O)CN1CC(C)(c2cc(Cl)ccc2S1(=O)=O)C(=O)Nc1cncc2ccccc21"                                                                                                                     
RTS InChI            InChI                1.06  "InChI=1S/C22H21ClN4O4S/c1-22(21(29)26-18-11-25-10-14-5-3-4-6-16(14)18)13-27(12-20(28)24-2)32(30,31)19-8-7-15(23)9-17(19)22/h3-11H,12-13H2,1-2H3,(H,24,28)(H,26,29)/t22-/m1/s1" 
RTS InChIKey         InChI                1.06  CJGIVGQVTPDSHN-JOCHJYFZSA-N                                                                                                                                                     
RTS SMILES_CANONICAL CACTVS               3.385 "CNC(=O)CN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4[S]1(=O)=O"                                                                                                               
RTS SMILES           CACTVS               3.385 "CNC(=O)CN1C[C](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4[S]1(=O)=O"                                                                                                                 
RTS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(CN(S(=O)(=O)c2c1cc(cc2)Cl)CC(=O)NC)C(=O)Nc3cncc4c3cccc4"                                                                                                                
RTS SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CN(S(=O)(=O)c2c1cc(cc2)Cl)CC(=O)NC)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 
RTS "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide"                
RTS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-methyl-2-[2-(methylamino)-2-oxidanylidene-ethyl]-1,1-bis(oxidanylidene)-3~{H}-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 
RTS "Create component" 2023-08-22 RCSB 
RTS "Initial release"  2023-11-08 RCSB 
# 
