data_RQO
# 
_chem_comp.id                                    RQO 
_chem_comp.name                                  "4-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 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                     2023-08-22 
_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                        367.829 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RQO 
_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        7GMX 
_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 
RQO N1  N1  N  0 1 Y N N N N N -16.855 3.726  26.122 0.812  3.502  0.345  N1  RQO 1  
RQO C4  C1  C  0 1 Y N N N N N -16.803 8.534  25.741 4.974  1.225  0.155  C4  RQO 2  
RQO C5  C2  C  0 1 Y N N N N N -16.202 7.329  25.542 4.279  2.376  0.349  C5  RQO 3  
RQO C6  C3  C  0 1 Y N N N N N -16.891 6.123  25.805 2.877  2.372  0.252  C6  RQO 4  
RQO C7  C4  C  0 1 Y N N N N N -16.268 4.853  25.757 2.120  3.539  0.444  C7  RQO 5  
RQO C8  C5  C  0 1 Y N N N N N -18.124 3.802  26.548 0.142  2.395  0.065  C8  RQO 6  
RQO C10 C6  C  0 1 N N N N N N -20.547 4.402  28.392 -1.225 -0.066 -0.063 C10 RQO 7  
RQO C13 C7  C  0 1 Y N N N N N -22.806 4.695  30.688 -3.749 -1.650 1.302  C13 RQO 8  
RQO C15 C8  C  0 1 Y N N N N N -22.836 3.094  32.483 -6.010 -0.901 1.050  C15 RQO 9  
RQO C17 C9  C  0 1 Y N N N N N -22.402 2.384  30.218 -4.413 -0.498 -0.690 C17 RQO 10 
RQO CL  CL1 CL 0 0 N N N N N N -22.351 0.464  32.108 -6.930 0.390  -1.144 CL  RQO 11 
RQO C16 C10 C  0 1 Y N N N N N -22.560 2.104  31.561 -5.701 -0.389 -0.197 C16 RQO 12 
RQO C14 C11 C  0 1 Y N N N N N -22.980 4.397  32.032 -5.034 -1.531 1.799  C14 RQO 13 
RQO C12 C12 C  0 1 Y N N N N N -22.480 3.700  29.773 -3.439 -1.133 0.057  C12 RQO 14 
RQO C11 C13 C  0 1 N N N N N N -22.024 4.054  28.375 -2.039 -1.262 -0.484 C11 RQO 15 
RQO O1  O1  O  0 1 N N N N N N -19.829 4.100  29.342 -1.732 0.806  0.611  O1  RQO 16 
RQO N2  N2  N  0 1 N N N N N N -20.102 5.096  27.328 0.067  0.036  -0.435 N2  RQO 17 
RQO C9  C14 C  0 1 Y N N N N N -18.883 4.970  26.634 0.788  1.193  -0.141 C9  RQO 18 
RQO C18 C15 C  0 1 Y N N N N N -18.241 6.187  26.251 2.198  1.162  -0.049 C18 RQO 19 
RQO C19 C16 C  0 1 Y N N N N N -18.838 7.459  26.424 2.929  -0.014 -0.246 C19 RQO 20 
RQO C3  C17 C  0 1 Y N N N N N -18.129 8.613  26.188 4.311  0.022  -0.143 C3  RQO 21 
RQO C2  C18 C  0 1 N N N N N N -18.815 9.931  26.363 5.094  -1.215 -0.349 C2  RQO 22 
RQO O   O2  O  0 1 N N N N N N -19.508 10.356 25.455 6.214  -1.155 -0.818 O   RQO 23 
RQO N   N3  N  0 1 N N N N N N -18.625 10.614 27.505 4.565  -2.410 -0.018 N   RQO 24 
RQO C1  C19 C  0 1 N N N N N N -17.723 10.216 28.586 3.266  -2.475 0.655  C1  RQO 25 
RQO C   C20 C  0 1 N N N N N N -19.389 11.831 27.775 5.291  -3.644 -0.331 C   RQO 26 
RQO H1  H1  H  0 1 N N N N N N -16.250 9.442  25.552 6.051  1.235  0.231  H1  RQO 27 
RQO H2  H2  H  0 1 N N N N N N -15.186 7.294  25.178 4.803  3.293  0.577  H2  RQO 28 
RQO H3  H3  H  0 1 N N N N N N -15.250 4.801  25.400 2.616  4.470  0.674  H3  RQO 29 
RQO H4  H4  H  0 1 N N N N N N -18.599 2.881  26.850 -0.935 2.433  -0.002 H4  RQO 30 
RQO H5  H5  H  0 1 N N N N N N -22.925 5.713  30.348 -2.987 -2.142 1.887  H5  RQO 31 
RQO H6  H6  H  0 1 N N N N N N -22.937 2.859  33.532 -7.013 -0.808 1.439  H6  RQO 32 
RQO H7  H7  H  0 1 N N N N N N -22.219 1.584  29.516 -4.172 -0.098 -1.664 H7  RQO 33 
RQO H8  H8  H  0 1 N N N N N N -23.229 5.183  32.729 -5.274 -1.931 2.773  H8  RQO 34 
RQO H9  H9  H  0 1 N N N N N N -22.599 4.918  28.010 -2.073 -1.313 -1.572 H9  RQO 35 
RQO H10 H10 H  0 1 N N N N N N -22.190 3.195  27.708 -1.580 -2.170 -0.092 H10 RQO 36 
RQO H11 H11 H  0 1 N N N N N N -20.723 5.799  26.982 0.494  -0.696 -0.906 H11 RQO 37 
RQO H12 H12 H  0 1 N N N N N N -19.867 7.524  26.746 2.422  -0.940 -0.475 H12 RQO 38 
RQO H13 H13 H  0 1 N N N N N N -17.768 10.960 29.395 2.477  -2.589 -0.089 H13 RQO 39 
RQO H14 H14 H  0 1 N N N N N N -18.028 9.233  28.975 3.251  -3.327 1.334  H14 RQO 40 
RQO H15 H15 H  0 1 N N N N N N -16.694 10.155 28.201 3.103  -1.557 1.220  H15 RQO 41 
RQO H16 H16 H  0 1 N N N N N N -19.093 12.241 28.752 5.941  -3.904 0.504  H16 RQO 42 
RQO H17 H17 H  0 1 N N N N N N -19.186 12.573 26.989 4.578  -4.451 -0.502 H17 RQO 43 
RQO H18 H18 H  0 1 N N N N N N -20.463 11.594 27.787 5.893  -3.494 -1.227 H18 RQO 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 
RQO O   C2  DOUB N N 1  
RQO C5  C4  DOUB Y N 2  
RQO C5  C6  SING Y N 3  
RQO C4  C3  SING Y N 4  
RQO C7  C6  DOUB Y N 5  
RQO C7  N1  SING Y N 6  
RQO C6  C18 SING Y N 7  
RQO N1  C8  DOUB Y N 8  
RQO C3  C2  SING N N 9  
RQO C3  C19 DOUB Y N 10 
RQO C18 C19 SING Y N 11 
RQO C18 C9  DOUB Y N 12 
RQO C2  N   SING N N 13 
RQO C8  C9  SING Y N 14 
RQO C9  N2  SING N N 15 
RQO N2  C10 SING N N 16 
RQO N   C   SING N N 17 
RQO N   C1  SING N N 18 
RQO C11 C10 SING N N 19 
RQO C11 C12 SING N N 20 
RQO C10 O1  DOUB N N 21 
RQO C12 C17 DOUB Y N 22 
RQO C12 C13 SING Y N 23 
RQO C17 C16 SING Y N 24 
RQO C13 C14 DOUB Y N 25 
RQO C16 CL  SING N N 26 
RQO C16 C15 DOUB Y N 27 
RQO C14 C15 SING Y N 28 
RQO C4  H1  SING N N 29 
RQO C5  H2  SING N N 30 
RQO C7  H3  SING N N 31 
RQO C8  H4  SING N N 32 
RQO C13 H5  SING N N 33 
RQO C15 H6  SING N N 34 
RQO C17 H7  SING N N 35 
RQO C14 H8  SING N N 36 
RQO C11 H9  SING N N 37 
RQO C11 H10 SING N N 38 
RQO N2  H11 SING N N 39 
RQO C19 H12 SING N N 40 
RQO C1  H13 SING N N 41 
RQO C1  H14 SING N N 42 
RQO C1  H15 SING N N 43 
RQO C   H16 SING N N 44 
RQO C   H17 SING N N 45 
RQO C   H18 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 
RQO SMILES           ACDLabs              12.01 "CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1"                                                                                        
RQO InChI            InChI                1.06  "InChI=1S/C20H18ClN3O2/c1-24(2)20(26)14-6-7-15-11-22-12-18(17(15)10-14)23-19(25)9-13-4-3-5-16(21)8-13/h3-8,10-12H,9H2,1-2H3,(H,23,25)" 
RQO InChIKey         InChI                1.06  CAOMTBMUDFASIS-UHFFFAOYSA-N                                                                                                            
RQO SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1"                                                                                        
RQO SMILES           CACTVS               3.385 "CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1"                                                                                        
RQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl"                                                                                        
RQO SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)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 
RQO "SYSTEMATIC NAME" ACDLabs              12.01 "4-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide"            
RQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[2-(3-chlorophenyl)ethanoylamino]-~{N},~{N}-dimethyl-isoquinoline-6-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 
RQO "Create component" 2023-08-22 RCSB 
RQO "Initial release"  2023-11-08 RCSB 
# 
