data_R0F
# 
_chem_comp.id                                    R0F 
_chem_comp.name                                  "(4S)-6-chloro-N-(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                               "C22 H21 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                     2023-08-21 
_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                        408.881 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R0F 
_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        7GKV 
_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 
R0F N1  N1  N  0 1 N N N N N N -21.899 7.068  29.276 2.810  0.444  0.854  N1  R0F 1  
R0F N3  N2  N  0 1 Y N N N N N -16.620 3.884  25.693 -2.477 3.095  -1.349 N3  R0F 2  
R0F C4  C1  C  0 1 N N S N N N -21.973 4.810  28.367 0.710  -0.529 1.611  C4  R0F 3  
R0F C5  C2  C  0 1 N N N N N N -20.458 4.821  28.149 -0.157 0.494  0.924  C5  R0F 4  
R0F C6  C3  C  0 1 Y N N N N N -18.762 4.845  26.326 -2.211 1.110  -0.100 C6  R0F 5  
R0F C7  C4  C  0 1 Y N N N N N -17.888 3.776  26.114 -1.694 2.168  -0.817 C7  R0F 6  
R0F C8  C5  C  0 1 Y N N N N N -16.148 5.104  25.473 -3.784 3.074  -1.235 C8  R0F 7  
R0F C10 C6  C  0 1 Y N N N N N -16.379 7.582  25.377 -5.810 1.980  -0.379 C10 R0F 8  
R0F C13 C7  C  0 1 Y N N N N N -19.036 7.340  26.175 -4.221 -0.014 0.773  C13 R0F 9  
R0F C15 C8  C  0 1 Y N N N N N -22.278 4.304  29.768 1.002  -1.660 0.658  C15 R0F 10 
R0F C17 C9  C  0 1 Y N N N N N -22.455 2.490  31.336 0.234  -3.649 -0.446 C17 R0F 11 
R0F C20 C10 C  0 1 Y N N N N N -22.473 5.216  30.822 2.220  -1.775 0.023  C20 R0F 12 
R0F C21 C11 C  0 1 N N N N N N -22.499 6.709  30.571 3.333  -0.787 0.254  C21 R0F 13 
R0F CL  CL1 CL 0 0 N N N N N N -22.417 0.776  31.660 -1.012 -4.823 -0.733 CL  R0F 14 
R0F C16 C12 C  0 1 Y N N N N N -22.295 2.934  30.035 0.009  -2.599 0.424  C16 R0F 15 
R0F C18 C13 C  0 1 Y N N N N N -22.611 3.372  32.386 1.455  -3.763 -1.086 C18 R0F 16 
R0F C19 C14 C  0 1 Y N N N N N -22.636 4.730  32.122 2.443  -2.828 -0.852 C19 R0F 17 
R0F C2  C15 C  0 1 N N N N N N -21.945 8.499  28.991 3.899  1.378  1.173  C2  R0F 18 
R0F C1  C16 C  0 1 N N N N N N -20.663 9.247  29.324 4.547  1.848  -0.104 C1  R0F 19 
R0F O   O1  O  0 1 N N N N N N -20.683 10.469 29.470 4.142  1.446  -1.173 O   R0F 20 
R0F N   N3  N  0 1 N N N N N N -19.546 8.529  29.422 5.577  2.717  -0.056 N   R0F 21 
R0F C   C17 C  0 1 N N N N N N -18.234 9.133  29.576 6.207  3.174  -1.297 C   R0F 22 
R0F C3  C18 C  0 1 N N N N N N -22.464 6.248  28.204 2.017  0.130  2.053  C3  R0F 23 
R0F O1  O2  O  0 1 N N N N N N -19.666 5.006  29.076 0.237  1.634  0.794  O1  R0F 24 
R0F N2  N4  N  0 1 N N N N N N -20.070 4.710  26.852 -1.370 0.142  0.454  N2  R0F 25 
R0F C14 C19 C  0 1 Y N N N N N -18.258 6.161  26.063 -3.612 1.027  0.061  C14 R0F 26 
R0F C12 C20 C  0 1 Y N N N N N -18.499 8.567  25.895 -5.578 -0.040 0.894  C12 R0F 27 
R0F C11 C21 C  0 1 Y N N N N N -17.170 8.688  25.502 -6.369 0.954  0.320  C11 R0F 28 
R0F C9  C22 C  0 1 Y N N N N N -16.902 6.290  25.640 -4.415 2.040  -0.525 C9  R0F 29 
R0F H2  H2  H  0 1 N N N N N N -22.454 4.162  27.619 0.188  -0.918 2.485  H2  R0F 30 
R0F H3  H3  H  0 1 N N N N N N -18.265 2.782  26.305 -0.624 2.244  -0.948 H3  R0F 31 
R0F H4  H4  H  0 1 N N N N N N -15.123 5.198  25.146 -4.377 3.855  -1.688 H4  R0F 32 
R0F H5  H5  H  0 1 N N N N N N -15.348 7.692  25.076 -6.436 2.743  -0.819 H5  R0F 33 
R0F H6  H6  H  0 1 N N N N N N -20.068 7.269  26.486 -3.620 -0.790 1.223  H6  R0F 34 
R0F H7  H7  H  0 1 N N N N N N -21.938 7.212  31.372 3.807  -0.550 -0.699 H7  R0F 35 
R0F H8  H8  H  0 1 N N N N N N -23.544 7.052  30.584 4.072  -1.228 0.923  H8  R0F 36 
R0F H9  H9  H  0 1 N N N N N N -22.184 2.223  29.229 -0.944 -2.510 0.924  H9  R0F 37 
R0F H10 H10 H  0 1 N N N N N N -22.712 3.008  33.398 1.634  -4.581 -1.768 H10 R0F 38 
R0F H11 H11 H  0 1 N N N N N N -22.784 5.426  32.934 3.396  -2.917 -1.353 H11 R0F 39 
R0F H12 H12 H  0 1 N N N N N N -22.151 8.630  27.918 3.497  2.235  1.713  H12 R0F 40 
R0F H13 H13 H  0 1 N N N N N N -22.764 8.941  29.578 4.641  0.873  1.793  H13 R0F 41 
R0F H14 H14 H  0 1 N N N N N N -19.613 7.532  29.388 5.901  3.039  0.800  H14 R0F 42 
R0F H15 H15 H  0 1 N N N N N N -17.471 8.343  29.635 5.466  3.679  -1.916 H15 R0F 43 
R0F H16 H16 H  0 1 N N N N N N -18.025 9.781  28.712 7.015  3.867  -1.060 H16 R0F 44 
R0F H17 H17 H  0 1 N N N N N N -18.213 9.733  30.498 6.610  2.317  -1.837 H17 R0F 45 
R0F H18 H18 H  0 1 N N N N N N -22.139 6.640  27.229 2.575  -0.554 2.692  H18 R0F 46 
R0F H19 H19 H  0 1 N N N N N N -23.562 6.272  28.261 1.798  1.048  2.598  H19 R0F 47 
R0F H20 H20 H  0 1 N N N N N N -20.793 4.509  26.191 -1.659 -0.782 0.500  H20 R0F 48 
R0F H21 H21 H  0 1 N N N N N N -19.114 9.451  25.980 -6.048 -0.842 1.443  H21 R0F 49 
R0F H22 H22 H  0 1 N N N N N N -16.760 9.665  25.294 -7.442 0.909  0.431  H22 R0F 50 
# 
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 
R0F C10 C11 DOUB Y N 1  
R0F C10 C9  SING Y N 2  
R0F C8  C9  DOUB Y N 3  
R0F C8  N3  SING Y N 4  
R0F C11 C12 SING Y N 5  
R0F C9  C14 SING Y N 6  
R0F N3  C7  DOUB Y N 7  
R0F C12 C13 DOUB Y N 8  
R0F C14 C13 SING Y N 9  
R0F C14 C6  DOUB Y N 10 
R0F C7  C6  SING Y N 11 
R0F C6  N2  SING N N 12 
R0F N2  C5  SING N N 13 
R0F C5  C4  SING N N 14 
R0F C5  O1  DOUB N N 15 
R0F C3  C4  SING N N 16 
R0F C3  N1  SING N N 17 
R0F C4  C15 SING N N 18 
R0F C2  N1  SING N N 19 
R0F C2  C1  SING N N 20 
R0F N1  C21 SING N N 21 
R0F C1  N   SING N N 22 
R0F C1  O   DOUB N N 23 
R0F N   C   SING N N 24 
R0F C15 C16 DOUB Y N 25 
R0F C15 C20 SING Y N 26 
R0F C16 C17 SING Y N 27 
R0F C21 C20 SING N N 28 
R0F C20 C19 DOUB Y N 29 
R0F C17 CL  SING N N 30 
R0F C17 C18 DOUB Y N 31 
R0F C19 C18 SING Y N 32 
R0F C4  H2  SING N N 33 
R0F C7  H3  SING N N 34 
R0F C8  H4  SING N N 35 
R0F C10 H5  SING N N 36 
R0F C13 H6  SING N N 37 
R0F C21 H7  SING N N 38 
R0F C21 H8  SING N N 39 
R0F C16 H9  SING N N 40 
R0F C18 H10 SING N N 41 
R0F C19 H11 SING N N 42 
R0F C2  H12 SING N N 43 
R0F C2  H13 SING N N 44 
R0F N   H14 SING N N 45 
R0F C   H15 SING N N 46 
R0F C   H16 SING N N 47 
R0F C   H17 SING N N 48 
R0F C3  H18 SING N N 49 
R0F C3  H19 SING N N 50 
R0F N2  H20 SING N N 51 
R0F C12 H21 SING N N 52 
R0F C11 H22 SING N N 53 
# 
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 
R0F SMILES           ACDLabs              12.01 "CNC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21"                                                                                                                     
R0F InChI            InChI                1.06  "InChI=1S/C22H21ClN4O2/c1-24-21(28)13-27-11-15-6-7-16(23)8-18(15)19(12-27)22(29)26-20-10-25-9-14-4-2-3-5-17(14)20/h2-10,19H,11-13H2,1H3,(H,24,28)(H,26,29)/t19-/m1/s1" 
R0F InChIKey         InChI                1.06  BNHZFFZRNBJNJB-LJQANCHMSA-N                                                                                                                                            
R0F SMILES_CANONICAL CACTVS               3.385 "CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1"                                                                                                                
R0F SMILES           CACTVS               3.385 "CNC(=O)CN1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1"                                                                                                                  
R0F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl"                                                                                                                
R0F SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN1Cc2ccc(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 
R0F "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide"                   
R0F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[2-(methylamino)-2-oxidanylidene-ethyl]-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 
R0F "Create component" 2023-08-21 RCSB 
R0F "Initial release"  2023-11-08 RCSB 
# 
