data_RI1
# 
_chem_comp.id                                    RI1 
_chem_comp.name                                  "(4S)-6-chloro-N-(isoquinolin-4-yl)-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                               "C18 H14 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                        387.840 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RI1 
_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        7GM7 
_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 
RI1 N1  N1  N  0 1 N N N N N N -20.272 4.760 27.172 1.353  -0.330 0.264  N1  RI1 1  
RI1 C4  C1  C  0 1 Y N N N N N -22.240 3.972 30.173 -1.856 0.125  0.217  C4  RI1 2  
RI1 C5  C2  C  0 1 Y N N N N N -22.235 2.577 30.207 -1.212 1.358  0.256  C5  RI1 3  
RI1 C6  C3  C  0 1 N N S N N N -22.028 4.695 28.854 -0.996 -1.103 0.272  C6  RI1 4  
RI1 C7  C4  C  0 1 N N N N N N -22.648 6.102 28.889 -1.628 -2.328 -0.368 C7  RI1 5  
RI1 C8  C5  C  0 1 N N N N N N -20.539 4.727 28.502 0.304  -0.811 -0.432 C8  RI1 6  
RI1 C10 C6  C  0 1 Y N N N N N -18.158 3.685 26.436 2.643  0.258  -1.690 C10 RI1 7  
RI1 C13 C7  C  0 1 Y N N N N N -16.603 7.352 25.237 6.231  -0.338 0.296  C13 RI1 8  
RI1 C15 C8  C  0 1 Y N N N N N -18.654 8.453 25.799 5.027  -0.936 2.283  C15 RI1 9  
RI1 C17 C9  C  0 1 Y N N N N N -18.487 6.055 26.116 3.795  -0.348 0.325  C17 RI1 10 
RI1 O2  O1  O  0 1 N N N N N N -19.659 4.705 29.365 0.406  -1.009 -1.624 O2  RI1 11 
RI1 C9  C10 C  0 1 Y N N N N N -19.001 4.792 26.550 2.583  -0.139 -0.370 C9  RI1 12 
RI1 C16 C11 C  0 1 Y N N N N N -19.218 7.270 26.186 3.826  -0.751 1.666  C16 RI1 13 
RI1 C14 C12 C  0 1 Y N N N N N -17.348 8.494 25.325 6.224  -0.729 1.600  C14 RI1 14 
RI1 C12 C13 C  0 1 Y N N N N N -17.150 6.103 25.625 5.012  -0.138 -0.373 C12 RI1 15 
RI1 C11 C14 C  0 1 Y N N N N N -16.417 4.889 25.582 4.959  0.256  -1.719 C11 RI1 16 
RI1 N2  N2  N  0 1 Y N N N N N -16.897 3.716 25.973 3.800  0.438  -2.308 N2  RI1 17 
RI1 C   C15 C  0 1 Y N N N N N -22.226 1.916 31.420 -1.938 2.532  0.255  C   RI1 18 
RI1 CL  CL1 CL 0 0 N N N N N N -22.138 0.181 31.434 -1.114 4.060  0.303  CL  RI1 19 
RI1 N   N3  N  0 1 N N N N N N -21.985 6.841 29.976 -2.921 -2.604 0.288  N   RI1 20 
RI1 S   S1  S  0 1 N N N N N N -22.512 6.390 31.450 -4.097 -1.442 0.071  S   RI1 21 
RI1 O   O2  O  0 1 N N N N N N -23.906 6.710 31.537 -4.948 -1.503 1.208  O   RI1 22 
RI1 O1  O3  O  0 1 N N N N N N -21.618 6.928 32.430 -4.563 -1.575 -1.265 O1  RI1 23 
RI1 C3  C16 C  0 1 Y N N N N N -22.325 4.648 31.396 -3.233 0.097  0.162  C3  RI1 24 
RI1 C2  C17 C  0 1 Y N N N N N -22.318 3.971 32.607 -3.964 1.272  0.169  C2  RI1 25 
RI1 C1  C18 C  0 1 Y N N N N N -22.247 2.593 32.616 -3.320 2.493  0.216  C1  RI1 26 
RI1 H1  H1  H  0 1 N N N N N N -21.064 4.762 26.561 1.253  -0.113 1.204  H1  RI1 27 
RI1 H2  H2  H  0 1 N N N N N N -22.238 2.014 29.285 -0.134 1.397  0.287  H2  RI1 28 
RI1 H3  H3  H  0 1 N N N N N N -22.545 4.123 28.069 -0.780 -1.329 1.316  H3  RI1 29 
RI1 H4  H4  H  0 1 N N N N N N -22.480 6.612 27.929 -1.791 -2.142 -1.429 H4  RI1 30 
RI1 H5  H5  H  0 1 N N N N N N -23.728 6.033 29.084 -0.967 -3.186 -0.244 H5  RI1 31 
RI1 H6  H6  H  0 1 N N N N N N -18.551 2.727 26.745 1.724  0.421  -2.233 H6  RI1 32 
RI1 H7  H7  H  0 1 N N N N N N -15.589 7.401 24.869 7.166  -0.181 -0.220 H7  RI1 33 
RI1 H8  H8  H  0 1 N N N N N N -19.229 9.365 25.862 5.051  -1.247 3.317  H8  RI1 34 
RI1 H9  H9  H  0 1 N N N N N N -20.235 7.259 26.550 2.905  -0.914 2.207  H9  RI1 35 
RI1 H10 H10 H  0 1 N N N N N N -16.918 9.438 25.023 7.161  -0.882 2.114  H10 RI1 36 
RI1 H11 H11 H  0 1 N N N N N N -15.405 4.922 25.207 5.874  0.413  -2.271 H11 RI1 37 
RI1 H12 H12 H  0 1 N N N N N N -21.000 6.675 29.923 -3.077 -3.407 0.809  H12 RI1 38 
RI1 H13 H13 H  0 1 N N N N N N -22.368 4.519 33.536 -5.043 1.235  0.138  H13 RI1 39 
RI1 H14 H14 H  0 1 N N N N N N -22.208 2.053 33.551 -3.891 3.410  0.222  H14 RI1 40 
# 
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 
RI1 C13 C14 DOUB Y N 1  
RI1 C13 C12 SING Y N 2  
RI1 C14 C15 SING Y N 3  
RI1 C11 C12 DOUB Y N 4  
RI1 C11 N2  SING Y N 5  
RI1 C12 C17 SING Y N 6  
RI1 C15 C16 DOUB Y N 7  
RI1 N2  C10 DOUB Y N 8  
RI1 C17 C16 SING Y N 9  
RI1 C17 C9  DOUB Y N 10 
RI1 C10 C9  SING Y N 11 
RI1 C9  N1  SING N N 12 
RI1 N1  C8  SING N N 13 
RI1 C8  C6  SING N N 14 
RI1 C8  O2  DOUB N N 15 
RI1 C6  C7  SING N N 16 
RI1 C6  C4  SING N N 17 
RI1 C7  N   SING N N 18 
RI1 N   S   SING N N 19 
RI1 C4  C5  DOUB Y N 20 
RI1 C4  C3  SING Y N 21 
RI1 C5  C   SING Y N 22 
RI1 C3  S   SING N N 23 
RI1 C3  C2  DOUB Y N 24 
RI1 C   CL  SING N N 25 
RI1 C   C1  DOUB Y N 26 
RI1 S   O   DOUB N N 27 
RI1 S   O1  DOUB N N 28 
RI1 C2  C1  SING Y N 29 
RI1 N1  H1  SING N N 30 
RI1 C5  H2  SING N N 31 
RI1 C6  H3  SING N N 32 
RI1 C7  H4  SING N N 33 
RI1 C7  H5  SING N N 34 
RI1 C10 H6  SING N N 35 
RI1 C13 H7  SING N N 36 
RI1 C15 H8  SING N N 37 
RI1 C16 H9  SING N N 38 
RI1 C14 H10 SING N N 39 
RI1 C11 H11 SING N N 40 
RI1 N   H12 SING N N 41 
RI1 C2  H13 SING N N 42 
RI1 C1  H14 SING N N 43 
# 
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 
RI1 SMILES           ACDLabs              12.01 "Clc1ccc2c(c1)C(CNS2(=O)=O)C(=O)Nc1cncc2ccccc21"                                                                                                   
RI1 InChI            InChI                1.06  "InChI=1S/C18H14ClN3O3S/c19-12-5-6-17-14(7-12)15(9-21-26(17,24)25)18(23)22-16-10-20-8-11-3-1-2-4-13(11)16/h1-8,10,15,21H,9H2,(H,22,23)/t15-/m1/s1" 
RI1 InChIKey         InChI                1.06  DEOCOIVMHQCEOX-OAHLLOKOSA-N                                                                                                                        
RI1 SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2c(c1)[C@@H](CN[S]2(=O)=O)C(=O)Nc3cncc4ccccc34"                                                                                            
RI1 SMILES           CACTVS               3.385 "Clc1ccc2c(c1)[CH](CN[S]2(=O)=O)C(=O)Nc3cncc4ccccc34"                                                                                              
RI1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNS(=O)(=O)c4c3cc(cc4)Cl"                                                                                            
RI1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)C3CNS(=O)(=O)c4c3cc(cc4)Cl"                                                                                                 
# 
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 
RI1 "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide"                 
RI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-1,1-bis(oxidanylidene)-3,4-dihydro-2~{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 
RI1 "Create component" 2023-08-22 RCSB 
RI1 "Initial release"  2023-11-08 RCSB 
# 
