data_RKR
# 
_chem_comp.id                                    RKR 
_chem_comp.name                                  "2-(3-chlorophenyl)-N-[6-(dimethylamino)isoquinolin-4-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 Cl N3 O" 
_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                        339.819 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RKR 
_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        7GMK 
_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 
RKR N1  N1  N  0 1 Y N N N N N -16.649 3.956  25.791 1.532  3.226  0.198  N1  RKR 1  
RKR C4  C1  C  0 1 Y N N N N N -16.396 7.592  25.059 4.798  1.627  0.454  C4  RKR 2  
RKR C5  C2  C  0 1 Y N N N N N -16.932 6.337  25.430 3.422  1.821  0.249  C5  RKR 3  
RKR C6  C3  C  0 1 Y N N N N N -16.176 5.139  25.425 2.821  3.080  0.398  C6  RKR 4  
RKR C7  C4  C  0 1 Y N N N N N -17.927 3.898  26.194 0.740  2.221  -0.147 C7  RKR 5  
RKR C8  C5  C  0 1 Y N N N N N -18.797 4.986  26.248 1.228  0.944  -0.319 C8  RKR 6  
RKR C10 C6  C  0 1 N N N N N N -22.003 4.732  28.246 -1.778 -1.309 -0.537 C10 RKR 7  
RKR C13 C7  C  0 1 Y N N N N N -22.729 4.769  31.977 -4.630 -1.338 1.937  C13 RKR 8  
RKR C15 C8  C  0 1 Y N N N N N -22.533 2.510  31.259 -5.375 -0.259 -0.067 C15 RKR 9  
RKR C17 C9  C  0 1 Y N N N N N -18.290 6.262  25.843 2.608  0.718  -0.120 C17 RKR 10 
RKR CL  CL1 CL 0 0 N N N N N N -22.530 0.805  31.622 -6.622 0.546  -0.967 CL  RKR 11 
RKR C14 C10 C  0 1 Y N N N N N -22.697 3.418  32.285 -5.624 -0.697 1.221  C14 RKR 12 
RKR C12 C11 C  0 1 Y N N N N N -22.555 5.191  30.667 -3.386 -1.536 1.368  C12 RKR 13 
RKR C16 C12 C  0 1 Y N N N N N -22.376 2.914  29.947 -4.128 -0.453 -0.634 C16 RKR 14 
RKR C11 C13 C  0 1 Y N N N N N -22.356 4.272  29.643 -3.135 -1.094 0.082  C11 RKR 15 
RKR C9  C14 C  0 1 N N N N N N -20.503 4.834  28.041 -0.891 -0.131 -0.228 C9  RKR 16 
RKR O   O1  O  0 1 N N N N N N -19.716 4.849  28.990 -1.319 0.793  0.431  O   RKR 17 
RKR N2  N2  N  0 1 N N N N N N -20.114 4.909  26.748 0.377  -0.104 -0.683 N2  RKR 18 
RKR C3  C15 C  0 1 Y N N N N N -17.162 8.719  25.080 5.336  0.388  0.298  C3  RKR 19 
RKR C18 C16 C  0 1 Y N N N N N -19.059 7.452  25.853 3.184  -0.548 -0.275 C18 RKR 20 
RKR C2  C17 C  0 1 Y N N N N N -18.514 8.685  25.467 4.539  -0.704 -0.066 C2  RKR 21 
RKR N   N3  N  0 1 N N N N N N -19.292 9.831  25.434 5.121  -1.963 -0.219 N   RKR 22 
RKR C1  C18 C  0 1 N N N N N N -20.733 9.776  25.645 4.317  -3.087 -0.706 C1  RKR 23 
RKR C   C19 C  0 1 N N N N N N -18.685 11.156 25.487 6.535  -2.161 0.108  C   RKR 24 
RKR H1  H1  H  0 1 N N N N N N -15.362 7.658  24.754 5.426  2.459  0.734  H1  RKR 25 
RKR H2  H2  H  0 1 N N N N N N -15.147 5.193  25.102 3.422  3.933  0.677  H2  RKR 26 
RKR H3  H3  H  0 1 N N N N N N -18.311 2.936  26.500 -0.314 2.408  -0.296 H3  RKR 27 
RKR H4  H4  H  0 1 N N N N N N -22.453 5.721  28.074 -1.332 -2.217 -0.129 H4  RKR 28 
RKR H5  H5  H  0 1 N N N N N N -22.412 4.012  27.522 -1.884 -1.411 -1.617 H5  RKR 29 
RKR H6  H6  H  0 1 N N N N N N -22.890 5.496  32.760 -4.824 -1.679 2.943  H6  RKR 30 
RKR H7  H7  H  0 1 N N N N N N -22.798 3.083  33.307 -6.594 -0.539 1.667  H7  RKR 31 
RKR H8  H8  H  0 1 N N N N N N -22.574 6.247  30.440 -2.610 -2.037 1.928  H8  RKR 32 
RKR H9  H9  H  0 1 N N N N N N -22.269 2.180  29.162 -3.930 -0.104 -1.637 H9  RKR 33 
RKR H10 H10 H  0 1 N N N N N N -20.846 4.910  26.066 0.699  -0.812 -1.263 H10 RKR 34 
RKR H11 H11 H  0 1 N N N N N N -16.720 9.662  24.792 6.395  0.244  0.456  H11 RKR 35 
RKR H12 H12 H  0 1 N N N N N N -20.092 7.408  26.166 2.575  -1.394 -0.554 H12 RKR 36 
RKR H13 H13 H  0 1 N N N N N N -21.153 10.790 25.578 4.374  -3.130 -1.794 H13 RKR 37 
RKR H14 H14 H  0 1 N N N N N N -21.192 9.138  24.876 4.700  -4.017 -0.285 H14 RKR 38 
RKR H15 H15 H  0 1 N N N N N N -20.942 9.358  26.641 3.279  -2.950 -0.402 H15 RKR 39 
RKR H16 H16 H  0 1 N N N N N N -19.473 11.923 25.449 6.986  -1.203 0.366  H16 RKR 40 
RKR H17 H17 H  0 1 N N N N N N -18.116 11.261 26.423 6.620  -2.842 0.955  H17 RKR 41 
RKR H18 H18 H  0 1 N N N N N N -18.008 11.283 24.630 7.051  -2.586 -0.753 H18 RKR 42 
# 
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 
RKR C4  C3  DOUB Y N 1  
RKR C4  C5  SING Y N 2  
RKR C3  C2  SING Y N 3  
RKR C6  C5  DOUB Y N 4  
RKR C6  N1  SING Y N 5  
RKR C5  C17 SING Y N 6  
RKR N   C2  SING N N 7  
RKR N   C   SING N N 8  
RKR N   C1  SING N N 9  
RKR C2  C18 DOUB Y N 10 
RKR N1  C7  DOUB Y N 11 
RKR C17 C18 SING Y N 12 
RKR C17 C8  DOUB Y N 13 
RKR C7  C8  SING Y N 14 
RKR C8  N2  SING N N 15 
RKR N2  C9  SING N N 16 
RKR C9  C10 SING N N 17 
RKR C9  O   DOUB N N 18 
RKR C10 C11 SING N N 19 
RKR C11 C16 DOUB Y N 20 
RKR C11 C12 SING Y N 21 
RKR C16 C15 SING Y N 22 
RKR C12 C13 DOUB Y N 23 
RKR C15 CL  SING N N 24 
RKR C15 C14 DOUB Y N 25 
RKR C13 C14 SING Y N 26 
RKR C4  H1  SING N N 27 
RKR C6  H2  SING N N 28 
RKR C7  H3  SING N N 29 
RKR C10 H4  SING N N 30 
RKR C10 H5  SING N N 31 
RKR C13 H6  SING N N 32 
RKR C14 H7  SING N N 33 
RKR C12 H8  SING N N 34 
RKR C16 H9  SING N N 35 
RKR N2  H10 SING N N 36 
RKR C3  H11 SING N N 37 
RKR C18 H12 SING N N 38 
RKR C1  H13 SING N N 39 
RKR C1  H14 SING N N 40 
RKR C1  H15 SING N N 41 
RKR C   H16 SING N N 42 
RKR C   H17 SING N N 43 
RKR C   H18 SING N N 44 
# 
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 
RKR SMILES           ACDLabs              12.01 "Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)N(C)C"                                                                                      
RKR InChI            InChI                1.06  "InChI=1S/C19H18ClN3O/c1-23(2)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)" 
RKR InChIKey         InChI                1.06  YDRXFINTBCAEPL-UHFFFAOYSA-N                                                                                                     
RKR SMILES_CANONICAL CACTVS               3.385 "CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1"                                                                                      
RKR SMILES           CACTVS               3.385 "CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1"                                                                                      
RKR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl"                                                                                      
RKR SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)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 
RKR "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-chlorophenyl)-N-[6-(dimethylamino)isoquinolin-4-yl]acetamide"     
RKR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-chlorophenyl)-~{N}-[6-(dimethylamino)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 
RKR "Create component" 2023-08-22 RCSB 
RKR "Initial release"  2023-11-08 RCSB 
# 
