data_R7F
# 
_chem_comp.id                                    R7F 
_chem_comp.name                                  "(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 Cl N3 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                        395.882 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R7F 
_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        7GLA 
_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 
R7F N1  N1  N  0 1 N N N N N N -20.144 4.660  27.154 -0.065 -0.813 0.258  N1  R7F 1  
R7F C4  C1  C  0 1 Y N N N N N -17.008 8.521  26.038 4.909  -0.032 -0.308 C4  R7F 2  
R7F C5  C2  C  0 1 Y N N N N N -16.340 7.379  25.707 4.601  -1.066 -1.138 C5  R7F 3  
R7F C6  C3  C  0 1 Y N N N N N -16.939 6.109  25.891 3.277  -1.527 -1.209 C6  R7F 4  
R7F C7  C4  C  0 1 Y N N N N N -16.274 4.888  25.611 2.902  -2.590 -2.047 C7  R7F 5  
R7F C8  C5  C  0 1 Y N N N N N -18.057 3.637  26.290 0.697  -2.435 -1.358 C8  R7F 6  
R7F C10 C6  C  0 1 N N N N N N -20.494 4.616  28.466 -1.202 -1.500 0.486  C10 R7F 7  
R7F C13 C7  C  0 1 N N N N N N -22.182 6.844  29.807 -4.426 -1.366 2.528  C13 R7F 8  
R7F C15 C8  C  0 1 Y N N N N N -22.589 4.234  32.477 -5.140 1.136  -0.148 C15 R7F 9  
R7F C17 C9  C  0 1 Y N N N N N -22.354 2.054  31.542 -3.082 1.827  -1.155 C17 R7F 10 
R7F C20 C10 C  0 1 Y N N N N N -18.265 6.042  26.411 2.282  -0.904 -0.412 C20 R7F 11 
R7F C21 C11 C  0 1 Y N N N N N -18.917 7.258  26.740 2.634  0.157  0.431  C21 R7F 12 
R7F CL  CL1 CL 0 0 N N N N N N -22.246 0.327  31.756 -2.220 2.839  -2.272 CL  R7F 13 
R7F C16 C12 C  0 1 Y N N N N N -22.531 2.861  32.647 -4.455 1.943  -1.035 C16 R7F 14 
R7F C18 C13 C  0 1 Y N N N N N -22.223 2.582  30.272 -2.394 0.905  -0.388 C18 R7F 15 
R7F C19 C14 C  0 1 Y N N N N N -22.246 3.965  30.089 -3.073 0.093  0.505  C19 R7F 16 
R7F C14 C15 C  0 1 Y N N N N N -22.446 4.797  31.206 -4.450 0.208  0.623  C14 R7F 17 
R7F N2  N2  N  0 1 N N N N N N -22.500 6.173  31.063 -5.164 -0.607 1.510  N2  R7F 18 
R7F C12 C16 C  0 1 N N N N N N -22.613 5.992  28.629 -3.208 -2.004 1.846  C12 R7F 19 
R7F C11 C17 C  0 1 N N R N N N -22.002 4.577  28.722 -2.292 -0.894 1.332  C11 R7F 20 
R7F O1  O1  O  0 1 N N N N N N -19.675 4.634  29.387 -1.348 -2.606 0.009  O1  R7F 21 
R7F C9  C18 C  0 1 Y N N N N N -18.841 4.747  26.609 0.957  -1.386 -0.502 C9  R7F 22 
R7F N   N3  N  0 1 Y N N N N N -16.805 3.688  25.808 1.654  -2.991 -2.086 N   R7F 23 
R7F C3  C19 C  0 1 Y N N N N N -18.295 8.489  26.577 3.930  0.578  0.474  C3  R7F 24 
R7F C1  C20 C  0 1 N N N N N N -18.963 9.769  27.085 4.310  1.716  1.385  C1  R7F 25 
R7F O   O2  O  0 1 N N N N N N -20.372 9.563  27.318 3.199  2.603  1.530  O   R7F 26 
R7F C2  C21 C  0 1 N N N N N N -18.841 10.895 26.062 4.703  1.162  2.757  C2  R7F 27 
R7F C   C22 C  0 1 N N N N N N -18.358 10.198 28.417 5.495  2.477  0.785  C   R7F 28 
R7F H1  H1  H  0 1 N N N N N N -20.896 4.627  26.496 0.042  0.081  0.619  H1  R7F 29 
R7F H2  H2  H  0 1 N N N N N N -16.528 9.475  25.879 5.928  0.319  -0.251 H2  R7F 30 
R7F H3  H3  H  0 1 N N N N N N -15.342 7.444  25.300 5.370  -1.529 -1.739 H3  R7F 31 
R7F H4  H4  H  0 1 N N N N N N -15.272 4.938  25.212 3.644  -3.077 -2.662 H4  R7F 32 
R7F H5  H5  H  0 1 N N N N N N -18.492 2.660  26.443 -0.312 -2.814 -1.436 H5  R7F 33 
R7F H6  H6  H  0 1 N N N N N N -21.097 7.016  29.752 -4.095 -0.696 3.321  H6  R7F 34 
R7F H7  H7  H  0 1 N N N N N N -22.708 7.809  29.768 -5.066 -2.144 2.945  H7  R7F 35 
R7F H8  H8  H  0 1 N N N N N N -22.746 4.874  33.333 -6.212 1.226  -0.053 H8  R7F 36 
R7F H9  H9  H  0 1 N N N N N N -19.924 7.226  27.128 1.885  0.639  1.042  H9  R7F 37 
R7F H10 H10 H  0 1 N N N N N N -22.623 2.427  33.632 -4.991 2.664  -1.634 H10 R7F 38 
R7F H11 H11 H  0 1 N N N N N N -22.103 1.926  29.423 -1.322 0.817  -0.485 H11 R7F 39 
R7F H12 H12 H  0 1 N N N N N N -21.872 6.548  31.745 -6.130 -0.669 1.453  H12 R7F 40 
R7F H13 H13 H  0 1 N N N N N N -22.277 6.469  27.697 -2.668 -2.620 2.566  H13 R7F 41 
R7F H14 H14 H  0 1 N N N N N N -23.710 5.911  28.625 -3.539 -2.621 1.011  H14 R7F 42 
R7F H15 H15 H  0 1 N N N N N N -22.474 3.941  27.958 -1.844 -0.375 2.179  H15 R7F 43 
R7F H16 H16 H  0 1 N N N N N N -20.490 8.866  27.953 2.896  2.992  0.699  H16 R7F 44 
R7F H17 H17 H  0 1 N N N N N N -19.329 11.800 26.453 5.550  0.486  2.646  H17 R7F 45 
R7F H18 H18 H  0 1 N N N N N N -17.778 11.104 25.872 4.978  1.985  3.416  H18 R7F 46 
R7F H19 H19 H  0 1 N N N N N N -19.328 10.592 25.124 3.859  0.621  3.184  H19 R7F 47 
R7F H20 H20 H  0 1 N N N N N N -18.453 9.378  29.144 5.215  2.871  -0.192 H20 R7F 48 
R7F H21 H21 H  0 1 N N N N N N -17.295 10.441 28.275 5.770  3.300  1.444  H21 R7F 49 
R7F H22 H22 H  0 1 N N N N N N -18.890 11.084 28.793 6.342  1.800  0.674  H22 R7F 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 
R7F C7  N   DOUB Y N 1  
R7F C7  C6  SING Y N 2  
R7F C5  C6  DOUB Y N 3  
R7F C5  C4  SING Y N 4  
R7F N   C8  SING Y N 5  
R7F C6  C20 SING Y N 6  
R7F C4  C3  DOUB Y N 7  
R7F C2  C1  SING N N 8  
R7F C8  C9  DOUB Y N 9  
R7F C20 C9  SING Y N 10 
R7F C20 C21 DOUB Y N 11 
R7F C3  C21 SING Y N 12 
R7F C3  C1  SING N N 13 
R7F C9  N1  SING N N 14 
R7F C1  O   SING N N 15 
R7F C1  C   SING N N 16 
R7F N1  C10 SING N N 17 
R7F C10 C11 SING N N 18 
R7F C10 O1  DOUB N N 19 
R7F C12 C11 SING N N 20 
R7F C12 C13 SING N N 21 
R7F C11 C19 SING N N 22 
R7F C13 N2  SING N N 23 
R7F C19 C18 DOUB Y N 24 
R7F C19 C14 SING Y N 25 
R7F C18 C17 SING Y N 26 
R7F N2  C14 SING N N 27 
R7F C14 C15 DOUB Y N 28 
R7F C17 CL  SING N N 29 
R7F C17 C16 DOUB Y N 30 
R7F C15 C16 SING Y N 31 
R7F N1  H1  SING N N 32 
R7F C4  H2  SING N N 33 
R7F C5  H3  SING N N 34 
R7F C7  H4  SING N N 35 
R7F C8  H5  SING N N 36 
R7F C13 H6  SING N N 37 
R7F C13 H7  SING N N 38 
R7F C15 H8  SING N N 39 
R7F C21 H9  SING N N 40 
R7F C16 H10 SING N N 41 
R7F C18 H11 SING N N 42 
R7F N2  H12 SING N N 43 
R7F C12 H13 SING N N 44 
R7F C12 H14 SING N N 45 
R7F C11 H15 SING N N 46 
R7F O   H16 SING N N 47 
R7F C2  H17 SING N N 48 
R7F C2  H18 SING N N 49 
R7F C2  H19 SING N N 50 
R7F C   H20 SING N N 51 
R7F C   H21 SING N N 52 
R7F C   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 
R7F SMILES           ACDLabs              12.01 "CC(C)(O)c1cc2c(cc1)cncc2NC(=O)C1CCNc2ccc(Cl)cc21"                                                                                                                   
R7F InChI            InChI                1.06  "InChI=1S/C22H22ClN3O2/c1-22(2,28)14-4-3-13-11-24-12-20(17(13)9-14)26-21(27)16-7-8-25-19-6-5-15(23)10-18(16)19/h3-6,9-12,16,25,28H,7-8H2,1-2H3,(H,26,27)/t16-/m1/s1" 
R7F InChIKey         InChI                1.06  KLGKDNQJTAVAQU-MRXNPFEDSA-N                                                                                                                                          
R7F SMILES_CANONICAL CACTVS               3.385 "CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc34)c2c1"                                                                                                              
R7F SMILES           CACTVS               3.385 "CC(C)(O)c1ccc2cncc(NC(=O)[CH]3CCNc4ccc(Cl)cc34)c2c1"                                                                                                                
R7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl)O"                                                                                                              
R7F SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc2cncc(c2c1)NC(=O)C3CCNc4c3cc(cc4)Cl)O"                                                                                                                   
# 
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 
R7F "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide"           
R7F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-6-chloranyl-~{N}-[6-(2-oxidanylpropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-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 
R7F "Create component" 2023-08-21 RCSB 
R7F "Initial release"  2023-11-08 RCSB 
# 
