data_REU
# 
_chem_comp.id                                    REU 
_chem_comp.name                                  "(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 Cl N4 O2" 
_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                        422.907 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     REU 
_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        7GLZ 
_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 
REU N1  N1  N  0 1 N N N N N N -22.053 7.275  29.556 -2.677 0.384  -0.700 N1  REU 1  
REU N3  N2  N  0 1 Y N N N N N -16.806 4.194  25.936 2.633  3.115  1.354  N3  REU 2  
REU C4  C1  C  0 1 N N N N N N -22.647 6.508  28.455 -1.917 0.095  -1.926 C4  REU 3  
REU C5  C2  C  0 1 N N S N N N -22.127 5.072  28.516 -0.584 -0.543 -1.532 C5  REU 4  
REU C6  C3  C  0 1 N N N N N N -20.618 5.051  28.260 0.287  0.490  -0.865 C6  REU 5  
REU C7  C4  C  0 1 Y N N N N N -18.965 5.204  26.415 2.361  1.131  0.104  C7  REU 6  
REU C8  C5  C  0 1 Y N N N N N -18.080 4.125  26.350 1.848  2.180  0.839  C8  REU 7  
REU C10 C6  C  0 1 Y N N N N N -17.118 6.572  25.572 4.562  2.090  0.472  C10 REU 8  
REU C13 C7  C  0 1 Y N N N N N -18.697 8.877  25.676 5.714  0.033  -0.987 C13 REU 9  
REU C15 C8  C  0 1 Y N N N N N -18.473 6.483  26.000 3.757  1.068  -0.095 C15 REU 10 
REU C17 C9  C  0 1 Y N N N N N -22.410 3.100  30.063 0.195  -2.606 -0.383 C17 REU 11 
REU C20 C10 C  0 1 Y N N N N N -22.723 4.757  32.262 -2.195 -2.896 0.963  C20 REU 12 
REU C21 C11 C  0 1 Y N N N N N -22.569 5.325  30.997 -2.019 -1.832 0.091  C21 REU 13 
REU C22 C12 C  0 1 N N N N N N -22.613 6.830  30.840 -3.158 -0.863 -0.095 C22 REU 14 
REU CL  CL1 CL 0 0 N N N N N N -22.481 0.849  31.542 1.298  -4.816 0.727  CL  REU 15 
REU C18 C13 C  0 1 Y N N N N N -22.542 2.575  31.333 0.018  -3.668 0.485  C18 REU 16 
REU C19 C14 C  0 1 Y N N N N N -22.693 3.385  32.436 -1.180 -3.811 1.160  C19 REU 17 
REU C2  C15 C  0 1 N N S N N N -22.076 8.741  29.363 -3.793 1.299  -0.975 C2  REU 18 
REU C3  C16 C  0 1 N N N N N N -23.119 9.619  30.043 -4.847 0.579  -1.818 C3  REU 19 
REU C1  C17 C  0 1 N N N N N N -20.685 9.391  29.364 -4.409 1.746  0.326  C1  REU 20 
REU O   O1  O  0 1 N N N N N N -20.558 10.602 29.190 -3.963 1.341  1.378  O   REU 21 
REU N   N3  N  0 1 N N N N N N -19.654 8.574  29.560 -5.455 2.595  0.319  N   REU 22 
REU C   C18 C  0 1 N N N N N N -18.284 9.052  29.572 -6.054 3.029  1.584  C   REU 23 
REU C16 C19 C  0 1 Y N N N N N -22.394 4.482  29.887 -0.823 -1.686 -0.580 C16 REU 24 
REU O1  O2  O  0 1 N N N N N N -19.796 5.065  29.178 -0.119 1.623  -0.720 O1  REU 25 
REU N2  N4  N  0 1 N N N N N N -20.267 5.119  26.953 1.518  0.154  -0.430 N2  REU 26 
REU C14 C20 C  0 1 Y N N N N N -19.244 7.676  26.034 4.361  0.039  -0.829 C14 REU 27 
REU C12 C21 C  0 1 Y N N N N N -17.374 8.958  25.265 6.506  1.035  -0.431 C12 REU 28 
REU C11 C22 C  0 1 Y N N N N N -16.592 7.838  25.210 5.953  2.050  0.288  C11 REU 29 
REU C9  C23 C  0 1 Y N N N N N -16.348 5.382  25.560 3.937  3.112  1.204  C9  REU 30 
REU H2  H2  H  0 1 N N N N N N -22.365 6.963  27.494 -2.481 -0.595 -2.554 H2  REU 31 
REU H3  H3  H  0 1 N N N N N N -23.743 6.509  28.553 -1.732 1.022  -2.469 H3  REU 32 
REU H4  H4  H  0 1 N N N N N N -22.635 4.467  27.750 -0.083 -0.915 -2.426 H4  REU 33 
REU H5  H5  H  0 1 N N N N N N -18.451 3.159  26.658 0.782  2.239  1.000  H5  REU 34 
REU H6  H6  H  0 1 N N N N N N -19.301 9.772  25.713 6.180  -0.761 -1.553 H6  REU 35 
REU H7  H7  H  0 1 N N N N N N -22.320 2.443  29.211 1.130  -2.493 -0.910 H7  REU 36 
REU H8  H8  H  0 1 N N N N N N -22.868 5.398  33.119 -3.130 -3.010 1.490  H8  REU 37 
REU H9  H9  H  0 1 N N N N N N -22.034 7.288  31.656 -3.605 -0.643 0.874  H9  REU 38 
REU H10 H10 H  0 1 N N N N N N -23.660 7.161  30.903 -3.909 -1.312 -0.745 H10 REU 39 
REU H11 H11 H  0 1 N N N N N N -22.787 2.956  33.423 -1.322 -4.638 1.841  H11 REU 40 
REU H12 H12 H  0 1 N N N N N N -22.363 8.830  28.305 -3.423 2.168  -1.520 H12 REU 41 
REU H13 H13 H  0 1 N N N N N N -24.096 9.114  30.018 -5.216 -0.290 -1.274 H13 REU 42 
REU H14 H14 H  0 1 N N N N N N -22.824 9.796  31.088 -5.675 1.258  -2.023 H14 REU 43 
REU H15 H15 H  0 1 N N N N N N -23.190 10.581 29.514 -4.401 0.256  -2.759 H15 REU 44 
REU H16 H16 H  0 1 N N N N N N -19.828 7.600  29.704 -5.812 2.918  -0.523 H16 REU 45 
REU H17 H17 H  0 1 N N N N N N -17.602 8.207  29.750 -5.303 3.542  2.184  H17 REU 46 
REU H18 H18 H  0 1 N N N N N N -18.049 9.515  28.602 -6.882 3.708  1.379  H18 REU 47 
REU H19 H19 H  0 1 N N N N N N -18.162 9.796  30.373 -6.424 2.160  2.128  H19 REU 48 
REU H20 H20 H  0 1 N N N N N N -21.018 5.108  26.293 1.818  -0.767 -0.488 H20 REU 49 
REU H21 H21 H  0 1 N N N N N N -20.277 7.634  26.347 3.758  -0.744 -1.266 H21 REU 50 
REU H22 H22 H  0 1 N N N N N N -16.958 9.915  24.986 7.577  1.005  -0.572 H22 REU 51 
REU H23 H23 H  0 1 N N N N N N -15.564 7.918  24.888 6.580  2.820  0.713  H23 REU 52 
REU H24 H24 H  0 1 N N N N N N -15.324 5.446  25.224 4.531  3.900  1.644  H24 REU 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 
REU C11 C12 DOUB Y N 1  
REU C11 C10 SING Y N 2  
REU C12 C13 SING Y N 3  
REU C9  C10 DOUB Y N 4  
REU C9  N3  SING Y N 5  
REU C10 C15 SING Y N 6  
REU C13 C14 DOUB Y N 7  
REU N3  C8  DOUB Y N 8  
REU C15 C14 SING Y N 9  
REU C15 C7  DOUB Y N 10 
REU C8  C7  SING Y N 11 
REU C7  N2  SING N N 12 
REU N2  C6  SING N N 13 
REU C6  C5  SING N N 14 
REU C6  O1  DOUB N N 15 
REU C4  C5  SING N N 16 
REU C4  N1  SING N N 17 
REU C5  C16 SING N N 18 
REU O   C1  DOUB N N 19 
REU C2  C1  SING N N 20 
REU C2  N1  SING N N 21 
REU C2  C3  SING N N 22 
REU C1  N   SING N N 23 
REU N1  C22 SING N N 24 
REU N   C   SING N N 25 
REU C16 C17 DOUB Y N 26 
REU C16 C21 SING Y N 27 
REU C17 C18 SING Y N 28 
REU C22 C21 SING N N 29 
REU C21 C20 DOUB Y N 30 
REU C18 CL  SING N N 31 
REU C18 C19 DOUB Y N 32 
REU C20 C19 SING Y N 33 
REU C4  H2  SING N N 34 
REU C4  H3  SING N N 35 
REU C5  H4  SING N N 36 
REU C8  H5  SING N N 37 
REU C13 H6  SING N N 38 
REU C17 H7  SING N N 39 
REU C20 H8  SING N N 40 
REU C22 H9  SING N N 41 
REU C22 H10 SING N N 42 
REU C19 H11 SING N N 43 
REU C2  H12 SING N N 44 
REU C3  H13 SING N N 45 
REU C3  H14 SING N N 46 
REU C3  H15 SING N N 47 
REU N   H16 SING N N 48 
REU C   H17 SING N N 49 
REU C   H18 SING N N 50 
REU C   H19 SING N N 51 
REU N2  H20 SING N N 52 
REU C14 H21 SING N N 53 
REU C12 H22 SING N N 54 
REU C11 H23 SING N N 55 
REU C9  H24 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 
REU SMILES           ACDLabs              12.01 "CNC(=O)C(C)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21"                                                                                                                              
REU InChI            InChI                1.06  "InChI=1S/C23H23ClN4O2/c1-14(22(29)25-2)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)27-21-11-26-10-15-5-3-4-6-18(15)21/h3-11,14,20H,12-13H2,1-2H3,(H,25,29)(H,27,30)/t14-,20+/m0/s1" 
REU InChIKey         InChI                1.06  JYNPSSIRIGNSBA-VBKZILBWSA-N                                                                                                                                                        
REU SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@H](C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1"                                                                                                                     
REU SMILES           CACTVS               3.385 "CNC(=O)[CH](C)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1"                                                                                                                        
REU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)NC)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl"                                                                                                                    
REU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)NC)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)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 
REU "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide"                      
REU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[(2~{S})-1-(methylamino)-1-oxidanylidene-propan-2-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 
REU "Create component" 2023-08-22 RCSB 
REU "Initial release"  2023-11-08 RCSB 
# 
