data_RHI
# 
_chem_comp.id                                    RHI 
_chem_comp.name                                  "(4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 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                        486.971 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RHI 
_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        7GM6 
_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 
RHI N1  N1  N  0 1 N N N N N N -21.760 6.766  29.654 4.102  0.585  0.887  N1  RHI 1  
RHI N3  N2  N  0 1 Y N N N N N -16.704 3.518  25.847 -1.286 2.874  -1.475 N3  RHI 2  
RHI C4  C1  C  0 1 N N S N N N -21.929 4.579  28.620 2.050  -0.515 1.599  C4  RHI 3  
RHI C5  C2  C  0 1 N N N N N N -20.422 4.574  28.354 1.137  0.445  0.881  C5  RHI 4  
RHI C6  C3  C  0 1 Y N N N N N -18.780 4.615  26.474 -0.926 0.919  -0.201 C6  RHI 5  
RHI C7  C4  C  0 1 Y N N N N N -17.967 3.495  26.300 -0.459 2.004  -0.915 C7  RHI 6  
RHI C8  C5  C  0 1 Y N N N N N -16.186 4.698  25.537 -2.591 2.770  -1.393 C8  RHI 7  
RHI C10 C6  C  0 1 Y N N N N N -16.299 7.178  25.342 -4.564 1.555  -0.580 C10 RHI 8  
RHI C13 C7  C  0 1 Y N N N N N -18.927 7.108  26.262 -2.881 -0.324 0.631  C13 RHI 9  
RHI C15 C8  C  0 1 N N N N N N -16.092 10.681 26.639 -7.284 -0.692 -1.183 C15 RHI 10 
RHI C17 C9  C  0 1 Y N N N N N -22.216 2.596  30.170 1.513  -2.633 0.410  C17 RHI 11 
RHI C20 C10 C  0 1 Y N N N N N -22.355 4.255  32.386 3.991  -2.718 -0.795 C20 RHI 12 
RHI C21 C11 C  0 1 Y N N N N N -22.253 4.824  31.116 3.678  -1.675 0.063  C21 RHI 13 
RHI C22 C12 C  0 1 N N N N N N -22.239 6.332  30.976 4.719  -0.615 0.313  C22 RHI 14 
RHI CL  CL1 CL 0 0 N N N N N N -22.268 0.343  31.656 0.664  -4.923 -0.757 CL  RHI 15 
RHI C18 C13 C  0 1 Y N N N N N -22.298 2.072  31.446 1.826  -3.673 -0.444 C18 RHI 16 
RHI C19 C14 C  0 1 Y N N N N N -22.363 2.883  32.556 3.070  -3.714 -1.049 C19 RHI 17 
RHI C2  C15 C  0 1 N N N N N N -21.745 8.214  29.467 5.120  1.589  1.225  C2  RHI 18 
RHI C1  C16 C  0 1 N N N N N N -20.377 8.845  29.679 5.771  2.090  -0.039 C1  RHI 19 
RHI O   O1  O  0 1 N N N N N N -20.243 10.065 29.627 5.421  1.653  -1.115 O   RHI 20 
RHI N   N3  N  0 1 N N N N N N -19.354 8.027  29.899 6.741  3.023  0.026  N   RHI 21 
RHI C   C17 C  0 1 N N N N N N -17.990 8.508  30.024 7.373  3.510  -1.202 C   RHI 22 
RHI C16 C18 C  0 1 Y N N N N N -22.163 3.981  29.995 2.438  -1.632 0.664  C16 RHI 23 
RHI C3  C19 C  0 1 N N N N N N -22.426 6.024  28.585 3.299  0.230  2.068  C3  RHI 24 
RHI O1  O2  O  0 1 N N N N N N -19.596 4.627  29.267 1.460  1.607  0.750  O1  RHI 25 
RHI N2  N4  N  0 1 N N N N N N -20.079 4.575  27.039 -0.039 0.013  0.383  N2  RHI 26 
RHI C14 C20 C  0 1 Y N N N N N -18.228 5.884  26.121 -2.322 0.748  -0.075 C14 RHI 27 
RHI C9  C21 C  0 1 Y N N N N N -16.882 5.926  25.648 -3.172 1.703  -0.690 C9  RHI 28 
RHI C12 C22 C  0 1 Y N N N N N -18.336 8.299  25.960 -4.237 -0.436 0.718  C12 RHI 29 
RHI C11 C23 C  0 1 Y N N N N N -17.027 8.325  25.497 -5.074 0.500  0.115  C11 RHI 30 
RHI S   S1  S  0 1 N N N N N N -16.279 9.876  25.092 -6.821 0.316  0.252  S   RHI 31 
RHI O2  O3  O  0 1 N N N N N N -17.207 10.627 24.295 -7.324 1.638  0.117  O2  RHI 32 
RHI O3  O4  O  0 1 N N N N N N -14.973 9.620  24.552 -7.002 -0.417 1.456  O3  RHI 33 
RHI H2  H2  H  0 1 N N N N N N -22.448 3.984  27.854 1.531  -0.930 2.463  H2  RHI 34 
RHI H3  H3  H  0 1 N N N N N N -18.388 2.532  26.550 0.607  2.146  -1.019 H3  RHI 35 
RHI H4  H4  H  0 1 N N N N N N -15.168 4.724  25.177 -3.221 3.508  -1.869 H4  RHI 36 
RHI H5  H5  H  0 1 N N N N N N -15.280 7.228  24.986 -5.226 2.273  -1.041 H5  RHI 37 
RHI H6  H6  H  0 1 N N N N N N -19.947 7.098  26.615 -2.243 -1.057 1.103  H6  RHI 38 
RHI H7  H7  H  0 1 N N N N N N -15.383 10.117 27.263 -6.769 -1.651 -1.135 H7  RHI 39 
RHI H8  H8  H  0 1 N N N N N N -15.709 11.700 26.478 -8.362 -0.857 -1.178 H8  RHI 40 
RHI H9  H9  H  0 1 N N N N N N -17.067 10.731 27.146 -7.001 -0.172 -2.099 H9  RHI 41 
RHI H10 H10 H  0 1 N N N N N N -22.193 1.939  29.313 0.542  -2.600 0.883  H10 RHI 42 
RHI H11 H11 H  0 1 N N N N N N -22.429 4.897  33.251 4.962  -2.752 -1.267 H11 RHI 43 
RHI H12 H12 H  0 1 N N N N N N -21.577 6.753  31.748 5.202  -0.356 -0.629 H12 RHI 44 
RHI H13 H13 H  0 1 N N N N N N -23.261 6.710  31.124 5.467  -1.002 1.006  H13 RHI 45 
RHI H14 H14 H  0 1 N N N N N N -22.419 2.454  33.545 3.319  -4.524 -1.719 H14 RHI 46 
RHI H15 H15 H  0 1 N N N N N N -22.074 8.435  28.441 4.649  2.423  1.746  H15 RHI 47 
RHI H16 H16 H  0 1 N N N N N N -22.449 8.664  30.182 5.876  1.139  1.868  H16 RHI 48 
RHI H17 H17 H  0 1 N N N N N N -19.529 7.046  29.981 7.020  3.373  0.887  H17 RHI 49 
RHI H18 H18 H  0 1 N N N N N N -17.316 7.657  30.202 7.844  2.676  -1.723 H18 RHI 50 
RHI H19 H19 H  0 1 N N N N N N -17.696 9.021  29.096 6.618  3.960  -1.846 H19 RHI 51 
RHI H20 H20 H  0 1 N N N N N N -17.925 9.211  30.868 8.128  4.255  -0.952 H20 RHI 52 
RHI H21 H21 H  0 1 N N N N N N -22.184 6.477  27.612 3.883  -0.412 2.728  H21 RHI 53 
RHI H22 H22 H  0 1 N N N N N N -23.515 6.046  28.740 3.008  1.137  2.598  H22 RHI 54 
RHI H23 H23 H  0 1 N N N N N N -20.838 4.544  26.389 -0.269 -0.929 0.430  H23 RHI 55 
RHI H24 H24 H  0 1 N N N N N N -18.885 9.221  26.081 -4.668 -1.263 1.262  H24 RHI 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 
RHI O2  S   DOUB N N 1  
RHI O3  S   DOUB N N 2  
RHI S   C11 SING N N 3  
RHI S   C15 SING N N 4  
RHI C10 C11 DOUB Y N 5  
RHI C10 C9  SING Y N 6  
RHI C11 C12 SING Y N 7  
RHI C8  C9  DOUB Y N 8  
RHI C8  N3  SING Y N 9  
RHI C9  C14 SING Y N 10 
RHI N3  C7  DOUB Y N 11 
RHI C12 C13 DOUB Y N 12 
RHI C14 C13 SING Y N 13 
RHI C14 C6  DOUB Y N 14 
RHI C7  C6  SING Y N 15 
RHI C6  N2  SING N N 16 
RHI N2  C5  SING N N 17 
RHI C5  C4  SING N N 18 
RHI C5  O1  DOUB N N 19 
RHI C3  C4  SING N N 20 
RHI C3  N1  SING N N 21 
RHI C4  C16 SING N N 22 
RHI C2  N1  SING N N 23 
RHI C2  C1  SING N N 24 
RHI O   C1  DOUB N N 25 
RHI N1  C22 SING N N 26 
RHI C1  N   SING N N 27 
RHI N   C   SING N N 28 
RHI C16 C17 DOUB Y N 29 
RHI C16 C21 SING Y N 30 
RHI C17 C18 SING Y N 31 
RHI C22 C21 SING N N 32 
RHI C21 C20 DOUB Y N 33 
RHI C18 CL  SING N N 34 
RHI C18 C19 DOUB Y N 35 
RHI C20 C19 SING Y N 36 
RHI C4  H2  SING N N 37 
RHI C7  H3  SING N N 38 
RHI C8  H4  SING N N 39 
RHI C10 H5  SING N N 40 
RHI C13 H6  SING N N 41 
RHI C15 H7  SING N N 42 
RHI C15 H8  SING N N 43 
RHI C15 H9  SING N N 44 
RHI C17 H10 SING N N 45 
RHI C20 H11 SING N N 46 
RHI C22 H12 SING N N 47 
RHI C22 H13 SING N N 48 
RHI C19 H14 SING N N 49 
RHI C2  H15 SING N N 50 
RHI C2  H16 SING N N 51 
RHI N   H17 SING N N 52 
RHI C   H18 SING N N 53 
RHI C   H19 SING N N 54 
RHI C   H20 SING N N 55 
RHI C3  H21 SING N N 56 
RHI C3  H22 SING N N 57 
RHI N2  H23 SING N N 58 
RHI C12 H24 SING N N 59 
# 
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 
RHI SMILES           ACDLabs              12.01 "CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)CC(=O)NC"                                                                                                                        
RHI InChI            InChI                1.06  "InChI=1S/C23H23ClN4O4S/c1-25-22(29)13-28-11-14-3-4-16(24)8-19(14)20(12-28)23(30)27-21-10-26-9-15-7-17(33(2,31)32)5-6-18(15)21/h3-10,20H,11-13H2,1-2H3,(H,25,29)(H,27,30)/t20-/m1/s1" 
RHI InChIKey         InChI                1.06  MZECSNVKOADBBO-HXUWFJFHSA-N                                                                                                                                                           
RHI SMILES_CANONICAL CACTVS               3.385 "CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1"                                                                                                                 
RHI SMILES           CACTVS               3.385 "CNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1"                                                                                                                   
RHI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C)Cl"                                                                                                                   
RHI SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C)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 
RHI "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide"                  
RHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-2-[2-(methylamino)-2-oxidanylidene-ethyl]-~{N}-(7-methylsulfonylisoquinolin-4-yl)-3,4-dihydro-1~{H}-isoquinoline-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 
RHI "Create component" 2023-08-22 RCSB 
RHI "Initial release"  2023-11-08 RCSB 
# 
