data_RT9
# 
_chem_comp.id                                    RT9 
_chem_comp.name                                  "(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H22 Cl N3 O5 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                        499.967 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RT9 
_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        7GN5 
_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 
RT9 N1  N1  N  0 1 N N N N N N -20.317 4.953  26.912 1.737  -0.551 0.998  N1  RT9 1  
RT9 C4  C1  C  0 1 N N S N N N -22.002 5.062  28.667 0.219  1.285  1.664  C4  RT9 2  
RT9 C5  C2  C  0 1 N N N N N N -20.531 4.986  28.248 0.475  -0.131 1.215  C5  RT9 3  
RT9 C6  C3  C  0 1 Y N N N N N -19.067 4.983  26.257 1.984  -1.891 0.694  C6  RT9 4  
RT9 C7  C4  C  0 1 Y N N N N N -18.253 3.862  26.093 1.042  -2.862 0.963  C7  RT9 5  
RT9 C8  C5  C  0 1 Y N N N N N -16.428 5.077  25.461 2.372  -4.566 0.132  C8  RT9 6  
RT9 C10 C6  C  0 1 Y N N N N N -16.538 7.559  25.264 4.601  -4.077 -0.777 C10 RT9 7  
RT9 C13 C7  C  0 1 Y N N N N N -19.222 7.478  25.996 4.211  -1.364 -0.215 C13 RT9 8  
RT9 C15 C8  C  0 1 Y N N N N N -22.166 4.359  30.002 0.764  2.241  0.637  C15 RT9 9  
RT9 C17 C9  C  0 1 Y N N N N N -22.476 2.340  31.269 2.536  3.608  -0.211 C17 RT9 10 
RT9 C20 C10 C  0 1 Y N N N N N -22.023 5.064  31.207 -0.038 2.624  -0.440 C20 RT9 11 
RT9 C21 C11 C  0 1 N N N N N N -21.657 6.490  31.210 -1.417 2.101  -0.530 C21 RT9 12 
RT9 C22 C12 C  0 1 N N N N N N -18.117 10.412 28.822 -5.410 -1.770 0.558  C22 RT9 13 
RT9 O4  O1  O  0 1 N N N N N N -21.202 7.050  32.193 -2.052 2.217  -1.560 O4  RT9 14 
RT9 N   N2  N  0 1 N N N N N N -21.718 7.132  29.968 -1.962 1.493  0.541  N   RT9 15 
RT9 S   S1  S  0 1 N N N N N N -20.964 8.580  29.727 -3.425 0.731  0.390  S   RT9 16 
RT9 O1  O2  O  0 1 N N N N N N -21.316 9.015  28.412 -3.975 0.765  1.699  O1  RT9 17 
RT9 O2  O3  O  0 1 N N N N N N -21.260 9.431  30.836 -4.060 1.402  -0.690 O2  RT9 18 
RT9 C2  C13 C  0 1 N N N N N N -19.219 8.208  29.757 -3.001 -0.970 -0.079 C2  RT9 19 
RT9 C1  C14 C  0 1 N N N N N N -18.283 9.417  29.918 -4.275 -1.724 -0.467 C1  RT9 20 
RT9 C23 C15 C  0 1 N N N N N N -16.973 9.507  29.214 -4.581 -3.025 0.278  C23 RT9 21 
RT9 O   O4  O  0 1 N N N N N N -18.262 9.871  31.286 -4.636 -1.653 -1.848 O   RT9 22 
RT9 C   C16 C  0 1 N N N N N N -17.363 9.248  32.216 -3.526 -1.733 -2.744 C   RT9 23 
RT9 C19 C17 C  0 1 Y N N N N N -22.091 4.382  32.424 0.462  3.494  -1.407 C19 RT9 24 
RT9 C18 C18 C  0 1 Y N N N N N -22.319 3.020  32.456 1.747  3.982  -1.286 C18 RT9 25 
RT9 CL  CL1 CL 0 0 N N N N N N -22.757 0.620  31.308 4.148  4.233  -0.064 CL  RT9 26 
RT9 C16 C19 C  0 1 Y N N N N N -22.403 2.983  30.046 2.044  2.737  0.749  C16 RT9 27 
RT9 C3  C20 C  0 1 N N N N N N -22.398 6.534  28.793 -1.283 1.497  1.835  C3  RT9 28 
RT9 O3  O5  O  0 1 N N N N N N -19.616 5.018  29.069 -0.455 -0.892 1.049  O3  RT9 29 
RT9 C14 C21 C  0 1 Y N N N N N -18.500 6.257  25.941 3.203  -2.284 0.097  C14 RT9 30 
RT9 C12 C22 C  0 1 Y N N N N N -18.618 8.665  25.689 5.366  -1.804 -0.791 C12 RT9 31 
RT9 C11 C23 C  0 1 Y N N N N N -17.276 8.706  25.329 5.560  -3.155 -1.068 C11 RT9 32 
RT9 C9  C24 C  0 1 Y N N N N N -17.129 6.304  25.553 3.396  -3.660 -0.189 C9  RT9 33 
RT9 N2  N3  N  0 1 Y N N N N N -16.968 3.891  25.710 1.260  -4.138 0.681  N2  RT9 34 
RT9 H1  H1  H  0 1 N N N N N N -21.128 4.902  26.329 2.473  0.078  1.050  H1  RT9 35 
RT9 H2  H2  H  0 1 N N N N N N -22.629 4.573  27.907 0.718  1.455  2.618  H2  RT9 36 
RT9 H3  H3  H  0 1 N N N N N N -18.692 2.895  26.290 0.104  -2.575 1.416  H3  RT9 37 
RT9 H4  H4  H  0 1 N N N N N N -15.388 5.109  25.170 2.500  -5.619 -0.075 H4  RT9 38 
RT9 H5  H5  H  0 1 N N N N N N -15.495 7.609  24.990 4.765  -5.122 -0.998 H5  RT9 39 
RT9 H6  H6  H  0 1 N N N N N N -20.263 7.469  26.284 4.075  -0.314 -0.002 H6  RT9 40 
RT9 H7  H7  H  0 1 N N N N N N -18.075 11.486 29.055 -5.249 -1.263 1.510  H7  RT9 41 
RT9 H8  H8  H  0 1 N N N N N N -18.632 10.265 27.861 -6.431 -1.746 0.179  H8  RT9 42 
RT9 H9  H9  H  0 1 N N N N N N -19.034 7.523  30.597 -2.316 -0.954 -0.926 H9  RT9 43 
RT9 H10 H10 H  0 1 N N N N N N -18.964 7.706  28.812 -2.525 -1.471 0.764  H10 RT9 44 
RT9 H11 H11 H  0 1 N N N N N N -16.653 8.699  28.539 -3.875 -3.344 1.044  H11 RT9 45 
RT9 H12 H12 H  0 1 N N N N N N -16.096 9.921  29.733 -5.057 -3.827 -0.286 H12 RT9 46 
RT9 H13 H13 H  0 1 N N N N N N -17.478 9.714  33.206 -3.890 -1.803 -3.769 H13 RT9 47 
RT9 H14 H14 H  0 1 N N N N N N -17.594 8.175  32.287 -2.909 -0.840 -2.638 H14 RT9 48 
RT9 H15 H15 H  0 1 N N N N N N -16.328 9.378  31.868 -2.931 -2.615 -2.508 H15 RT9 49 
RT9 H16 H16 H  0 1 N N N N N N -21.964 4.925  33.349 -0.153 3.785  -2.246 H16 RT9 50 
RT9 H17 H17 H  0 1 N N N N N N -22.373 2.496  33.399 2.139  4.657  -2.033 H17 RT9 51 
RT9 H18 H18 H  0 1 N N N N N N -22.529 2.424  29.130 2.664  2.449  1.585  H18 RT9 52 
RT9 H19 H19 H  0 1 N N N N N N -22.098 7.073  27.882 -1.690 0.698  2.455  H19 RT9 53 
RT9 H20 H20 H  0 1 N N N N N N -23.488 6.610  28.922 -1.456 2.454  2.327  H20 RT9 54 
RT9 H21 H21 H  0 1 N N N N N N -19.189 9.581  25.727 6.143  -1.094 -1.032 H21 RT9 55 
RT9 H22 H22 H  0 1 N N N N N N -16.813 9.654  25.099 6.486  -3.477 -1.520 H22 RT9 56 
# 
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 
RT9 C10 C11 DOUB Y N 1  
RT9 C10 C9  SING Y N 2  
RT9 C11 C12 SING Y N 3  
RT9 C8  C9  DOUB Y N 4  
RT9 C8  N2  SING Y N 5  
RT9 C9  C14 SING Y N 6  
RT9 C12 C13 DOUB Y N 7  
RT9 N2  C7  DOUB Y N 8  
RT9 C14 C13 SING Y N 9  
RT9 C14 C6  DOUB Y N 10 
RT9 C7  C6  SING Y N 11 
RT9 C6  N1  SING N N 12 
RT9 N1  C5  SING N N 13 
RT9 C5  C4  SING N N 14 
RT9 C5  O3  DOUB N N 15 
RT9 O1  S   DOUB N N 16 
RT9 C4  C3  SING N N 17 
RT9 C4  C15 SING N N 18 
RT9 C3  N   SING N N 19 
RT9 C22 C23 SING N N 20 
RT9 C22 C1  SING N N 21 
RT9 C23 C1  SING N N 22 
RT9 S   C2  SING N N 23 
RT9 S   N   SING N N 24 
RT9 S   O2  DOUB N N 25 
RT9 C2  C1  SING N N 26 
RT9 C1  O   SING N N 27 
RT9 N   C21 SING N N 28 
RT9 C15 C16 DOUB Y N 29 
RT9 C15 C20 SING Y N 30 
RT9 C16 C17 SING Y N 31 
RT9 C20 C21 SING N N 32 
RT9 C20 C19 DOUB Y N 33 
RT9 C21 O4  DOUB N N 34 
RT9 C17 CL  SING N N 35 
RT9 C17 C18 DOUB Y N 36 
RT9 O   C   SING N N 37 
RT9 C19 C18 SING Y N 38 
RT9 N1  H1  SING N N 39 
RT9 C4  H2  SING N N 40 
RT9 C7  H3  SING N N 41 
RT9 C8  H4  SING N N 42 
RT9 C10 H5  SING N N 43 
RT9 C13 H6  SING N N 44 
RT9 C22 H7  SING N N 45 
RT9 C22 H8  SING N N 46 
RT9 C2  H9  SING N N 47 
RT9 C2  H10 SING N N 48 
RT9 C23 H11 SING N N 49 
RT9 C23 H12 SING N N 50 
RT9 C   H13 SING N N 51 
RT9 C   H14 SING N N 52 
RT9 C   H15 SING N N 53 
RT9 C19 H16 SING N N 54 
RT9 C18 H17 SING N N 55 
RT9 C16 H18 SING N N 56 
RT9 C3  H19 SING N N 57 
RT9 C3  H20 SING N N 58 
RT9 C12 H21 SING N N 59 
RT9 C11 H22 SING N N 60 
# 
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 
RT9 SMILES           ACDLabs              12.01 "COC1(CC1)CS(=O)(=O)N1CC(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21"                                                                                                                           
RT9 InChI            InChI                1.06  "InChI=1S/C24H22ClN3O5S/c1-33-24(8-9-24)14-34(31,32)28-13-20(19-10-16(25)6-7-18(19)23(28)30)22(29)27-21-12-26-11-15-4-2-3-5-17(15)21/h2-7,10-12,20H,8-9,13-14H2,1H3,(H,27,29)/t20-/m1/s1" 
RT9 InChIKey         InChI                1.06  AHKRSFUFGSQVJJ-HXUWFJFHSA-N                                                                                                                                                               
RT9 SMILES_CANONICAL CACTVS               3.385 "COC1(CC1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O"                                                                                                                    
RT9 SMILES           CACTVS               3.385 "COC1(CC1)C[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O"                                                                                                                      
RT9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC1(CC1)CS(=O)(=O)N2C[C@H](c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5"                                                                                                                       
RT9 SMILES           "OpenEye OEToolkits" 2.0.7 "COC1(CC1)CS(=O)(=O)N2CC(c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5"                                                                                                                           
# 
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 
RT9 "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide"          
RT9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[(1-methoxycyclopropyl)methylsulfonyl]-1-oxidanylidene-3,4-dihydroisoquinoline-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 
RT9 "Create component" 2023-08-22 RCSB 
RT9 "Initial release"  2023-11-08 RCSB 
# 
