data_RG9
# 
_chem_comp.id                                    RG9 
_chem_comp.name                                  "2-(3-chlorophenyl)-N-[7-(2-hydroxypropan-2-yl)isoquinolin-4-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 Cl N2 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                        354.830 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RG9 
_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        7GM3 
_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 
RG9 N1  N1  N  0 1 Y N N N N N -16.360 3.782  25.725 1.338  -2.611 1.198  N1  RG9 1  
RG9 C4  C1  C  0 1 Y N N N N N -18.213 8.478  25.787 3.805  1.178  -0.811 C4  RG9 2  
RG9 C5  C2  C  0 1 Y N N N N N -18.769 7.259  26.038 2.508  0.770  -0.903 C5  RG9 3  
RG9 C6  C3  C  0 1 Y N N N N N -18.000 6.074  25.946 2.092  -0.369 -0.201 C6  RG9 4  
RG9 C7  C4  C  0 1 Y N N N N N -18.518 4.771  26.206 0.763  -0.843 -0.257 C7  RG9 5  
RG9 C8  C5  C  0 1 N N N N N N -20.336 4.592  27.885 -1.506 -0.299 -0.713 C8  RG9 6  
RG9 C10 C6  C  0 1 Y N N N N N -22.273 3.965  29.390 -3.921 0.040  -1.042 C10 RG9 7  
RG9 C13 C7  C  0 1 Y N N N N N -22.770 3.458  32.093 -6.438 -0.448 -0.006 C13 RG9 8  
RG9 C15 C8  C  0 1 Y N N N N N -22.229 2.665  29.881 -4.490 0.938  -0.160 C15 RG9 9  
RG9 C17 C9  C  0 1 Y N N N N N -15.873 4.996  25.492 2.588  -2.221 1.290  C17 RG9 10 
RG9 CL  CL1 CL 0 0 N N N N N N -22.175 0.836  31.858 -6.465 1.823  1.468  CL  RG9 11 
RG9 C14 C10 C  0 1 Y N N N N N -22.445 2.435  31.224 -5.749 0.695  0.359  C14 RG9 12 
RG9 C12 C11 C  0 1 Y N N N N N -22.873 4.745  31.593 -5.868 -1.346 -0.889 C12 RG9 13 
RG9 C11 C12 C  0 1 Y N N N N N -22.623 4.995  30.253 -4.610 -1.102 -1.406 C11 RG9 14 
RG9 C9  C13 C  0 1 N N N N N N -21.814 4.260  27.980 -2.552 0.308  -1.612 C9  RG9 15 
RG9 O1  O1  O  0 1 N N N N N N -19.641 4.765  28.886 -1.839 -0.891 0.292  O1  RG9 16 
RG9 N   N2  N  0 1 N N N N N N -19.859 4.659  26.622 -0.200 -0.184 -1.025 N   RG9 17 
RG9 C16 C14 C  0 1 Y N N N N N -17.651 3.689  26.067 0.437  -1.972 0.465  C16 RG9 18 
RG9 C18 C15 C  0 1 Y N N N N N -16.629 6.190  25.580 3.025  -1.081 0.595  C18 RG9 19 
RG9 C19 C16 C  0 1 Y N N N N N -16.093 7.477  25.339 4.353  -0.631 0.666  C19 RG9 20 
RG9 C3  C17 C  0 1 Y N N N N N -16.869 8.618  25.451 4.723  0.480  -0.029 C3  RG9 21 
RG9 C1  C18 C  0 1 N N N N N N -16.239 10.005 25.310 6.148  0.962  0.048  C1  RG9 22 
RG9 O   O2  O  0 1 N N N N N N -14.934 9.942  24.700 7.017  -0.153 0.261  O   RG9 23 
RG9 C2  C19 C  0 1 N N N N N N -16.044 10.629 26.687 6.523  1.658  -1.262 C2  RG9 24 
RG9 C   C20 C  0 1 N N N N N N -17.113 10.905 24.443 6.291  1.948  1.209  C   RG9 25 
RG9 H1  H1  H  0 1 N N N N N N -18.833 9.360  25.851 4.126  2.056  -1.352 H1  RG9 26 
RG9 H2  H2  H  0 1 N N N N N N -19.812 7.196  26.311 1.806  1.320  -1.512 H2  RG9 27 
RG9 H3  H3  H  0 1 N N N N N N -22.940 3.258  33.141 -7.421 -0.639 0.399  H3  RG9 28 
RG9 H4  H4  H  0 1 N N N N N N -22.027 1.840  29.215 -3.952 1.830  0.125  H4  RG9 29 
RG9 H5  H5  H  0 1 N N N N N N -14.832 5.077  25.217 3.282  -2.777 1.902  H5  RG9 30 
RG9 H6  H6  H  0 1 N N N N N N -23.149 5.557  32.250 -6.406 -2.238 -1.174 H6  RG9 31 
RG9 H7  H7  H  0 1 N N N N N N -22.701 6.004  29.875 -4.165 -1.804 -2.096 H7  RG9 32 
RG9 H8  H8  H  0 1 N N N N N N -22.389 5.116  27.598 -2.392 1.384  -1.681 H8  RG9 33 
RG9 H9  H9  H  0 1 N N N N N N -22.014 3.376  27.356 -2.479 -0.135 -2.605 H9  RG9 34 
RG9 H10 H10 H  0 1 N N N N N N -20.543 4.625  25.893 0.072  0.357  -1.783 H10 RG9 35 
RG9 H11 H11 H  0 1 N N N N N N -18.050 2.702  26.249 -0.575 -2.346 0.431  H11 RG9 36 
RG9 H12 H12 H  0 1 N N N N N N -15.054 7.572  25.061 5.076  -1.162 1.268  H12 RG9 37 
RG9 H13 H13 H  0 1 N N N N N N -14.367 9.386  25.221 6.837  -0.642 1.075  H13 RG9 38 
RG9 H14 H14 H  0 1 N N N N N N -15.413 9.971  27.302 5.860  2.508  -1.424 H14 RG9 39 
RG9 H15 H15 H  0 1 N N N N N N -15.556 11.609 26.580 7.554  2.007  -1.206 H15 RG9 40 
RG9 H16 H16 H  0 1 N N N N N N -17.022 10.757 27.173 6.422  0.955  -2.089 H16 RG9 41 
RG9 H17 H17 H  0 1 N N N N N N -18.119 10.974 24.883 6.024  1.452  2.142  H17 RG9 42 
RG9 H18 H18 H  0 1 N N N N N N -16.666 11.909 24.390 7.322  2.297  1.265  H18 RG9 43 
RG9 H19 H19 H  0 1 N N N N N N -17.184 10.482 23.430 5.628  2.798  1.046  H19 RG9 44 
# 
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 
RG9 C   C1  SING N N 1  
RG9 O   C1  SING N N 2  
RG9 C1  C3  SING N N 3  
RG9 C1  C2  SING N N 4  
RG9 C19 C3  DOUB Y N 5  
RG9 C19 C18 SING Y N 6  
RG9 C3  C4  SING Y N 7  
RG9 C17 C18 DOUB Y N 8  
RG9 C17 N1  SING Y N 9  
RG9 C18 C6  SING Y N 10 
RG9 N1  C16 DOUB Y N 11 
RG9 C4  C5  DOUB Y N 12 
RG9 C6  C5  SING Y N 13 
RG9 C6  C7  DOUB Y N 14 
RG9 C16 C7  SING Y N 15 
RG9 C7  N   SING N N 16 
RG9 N   C8  SING N N 17 
RG9 C8  C9  SING N N 18 
RG9 C8  O1  DOUB N N 19 
RG9 C9  C10 SING N N 20 
RG9 C10 C15 DOUB Y N 21 
RG9 C10 C11 SING Y N 22 
RG9 C15 C14 SING Y N 23 
RG9 C11 C12 DOUB Y N 24 
RG9 C14 CL  SING N N 25 
RG9 C14 C13 DOUB Y N 26 
RG9 C12 C13 SING Y N 27 
RG9 C4  H1  SING N N 28 
RG9 C5  H2  SING N N 29 
RG9 C13 H3  SING N N 30 
RG9 C15 H4  SING N N 31 
RG9 C17 H5  SING N N 32 
RG9 C12 H6  SING N N 33 
RG9 C11 H7  SING N N 34 
RG9 C9  H8  SING N N 35 
RG9 C9  H9  SING N N 36 
RG9 N   H10 SING N N 37 
RG9 C16 H11 SING N N 38 
RG9 C19 H12 SING N N 39 
RG9 O   H13 SING N N 40 
RG9 C2  H14 SING N N 41 
RG9 C2  H15 SING N N 42 
RG9 C2  H16 SING N N 43 
RG9 C   H17 SING N N 44 
RG9 C   H18 SING N N 45 
RG9 C   H19 SING N N 46 
# 
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 
RG9 SMILES           ACDLabs              12.01 "Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)C(C)(C)O"                                                                                          
RG9 InChI            InChI                1.06  "InChI=1S/C20H19ClN2O2/c1-20(2,25)15-6-7-17-14(10-15)11-22-12-18(17)23-19(24)9-13-4-3-5-16(21)8-13/h3-8,10-12,25H,9H2,1-2H3,(H,23,24)" 
RG9 InChIKey         InChI                1.06  OUTGZQNFEUVFAN-UHFFFAOYSA-N                                                                                                            
RG9 SMILES_CANONICAL CACTVS               3.385 "CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1"                                                                                          
RG9 SMILES           CACTVS               3.385 "CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1"                                                                                          
RG9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)O"                                                                                          
RG9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)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 
RG9 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-chlorophenyl)-N-[7-(2-hydroxypropan-2-yl)isoquinolin-4-yl]acetamide"      
RG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-chlorophenyl)-~{N}-[7-(2-oxidanylpropan-2-yl)isoquinolin-4-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RG9 "Create component" 2023-08-22 RCSB 
RG9 "Initial release"  2023-11-08 RCSB 
# 
