data_RD5
# 
_chem_comp.id                                    RD5 
_chem_comp.name                                  "2-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-N-(isoquinolin-4-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 Cl N3 O3 S" 
_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                        403.883 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RD5 
_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        7GLU 
_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 
RD5 N1  N1  N  0 1 N N N N N N -20.169 4.693 26.692 1.586  0.892  1.011  N1  RD5 1  
RD5 C4  C1  C  0 1 Y N N N N N -22.838 3.276 32.225 -4.424 1.392  -0.892 C4  RD5 2  
RD5 C5  C2  C  0 1 Y N N N N N -22.459 2.342 31.292 -3.995 2.250  0.104  C5  RD5 3  
RD5 C6  C3  C  0 1 Y N N N N N -22.256 2.683 29.969 -2.836 1.970  0.807  C6  RD5 4  
RD5 C7  C4  C  0 1 Y N N N N N -22.408 4.008 29.559 -2.108 0.833  0.513  C7  RD5 5  
RD5 C8  C5  C  0 1 N N N N N N -22.090 4.362 28.121 -0.846 0.528  1.278  C8  RD5 6  
RD5 C10 C6  C  0 1 Y N N N N N -18.839 4.804 26.228 2.695  1.287  0.259  C10 RD5 7  
RD5 C13 C7  C  0 1 Y N N N N N -16.961 6.205 25.518 4.995  1.008  -0.471 C13 RD5 8  
RD5 C15 C8  C  0 1 Y N N N N N -17.203 8.600 25.314 6.316  -0.802 0.358  C15 RD5 9  
RD5 C17 C9  C  0 1 Y N N N N N -19.093 7.293 25.984 4.051  -0.581 1.117  C17 RD5 10 
RD5 O2  O1  O  0 1 N N N N N N -19.872 4.782 28.945 0.182  1.617  -0.546 O2  RD5 11 
RD5 C9  C10 C  0 1 N N N N N N -20.606 4.637 27.971 0.343  1.052  0.515  C9  RD5 12 
RD5 C18 C11 C  0 1 Y N N N N N -18.325 6.102 25.915 3.903  0.558  0.316  C18 RD5 13 
RD5 C16 C12 C  0 1 Y N N N N N -18.537 8.506 25.688 5.242  -1.242 1.130  C16 RD5 14 
RD5 C14 C13 C  0 1 Y N N N N N -16.423 7.483 25.227 6.207  0.301  -0.432 C14 RD5 15 
RD5 C12 C14 C  0 1 Y N N N N N -16.206 5.009 25.437 4.826  2.152  -1.268 C12 RD5 16 
RD5 N2  N2  N  0 1 Y N N N N N -16.686 3.804 25.719 3.675  2.783  -1.281 N2  RD5 17 
RD5 C11 C15 C  0 1 Y N N N N N -17.967 3.721 26.103 2.633  2.394  -0.561 C11 RD5 18 
RD5 CL  CL1 CL 0 0 N N N N N N -22.182 0.697 31.797 -4.910 3.679  0.473  CL  RD5 19 
RD5 C3  C16 C  0 1 Y N N N N N -23.020 4.585 31.825 -3.697 0.252  -1.182 C3  RD5 20 
RD5 C2  C17 C  0 1 Y N N N N N -22.812 4.974 30.502 -2.537 -0.024 -0.483 C2  RD5 21 
RD5 C1  C18 C  0 1 N N N N N N -23.020 6.416 30.094 -1.742 -1.264 -0.804 C1  RD5 22 
RD5 N   N3  N  0 1 N N N N N N -23.412 7.284 31.216 -2.049 -2.308 0.177  N   RD5 23 
RD5 S   S1  S  0 1 N N N N N N -24.816 8.089 31.298 -1.622 -3.879 -0.124 S   RD5 24 
RD5 O   O2  O  0 1 N N N N N N -25.443 7.709 32.526 -2.093 -4.594 1.010  O   RD5 25 
RD5 O1  O3  O  0 1 N N N N N N -24.516 9.470 31.080 -2.139 -4.140 -1.422 O1  RD5 26 
RD5 C   C19 C  0 1 N N N N N N -25.826 7.537 29.976 0.192  -3.857 -0.155 C   RD5 27 
RD5 H1  H1  H  0 1 N N N N N N -20.876 4.650 25.986 1.711  0.498  1.889  H1  RD5 28 
RD5 H2  H2  H  0 1 N N N N N N -22.991 2.991 33.255 -5.328 1.610  -1.440 H2  RD5 29 
RD5 H3  H3  H  0 1 N N N N N N -21.980 1.924 29.252 -2.501 2.640  1.584  H3  RD5 30 
RD5 H4  H4  H  0 1 N N N N N N -22.658 5.259 27.832 -0.890 1.007  2.256  H4  RD5 31 
RD5 H5  H5  H  0 1 N N N N N N -22.373 3.523 27.468 -0.750 -0.550 1.405  H5  RD5 32 
RD5 H6  H6  H  0 1 N N N N N N -16.778 9.567 25.090 7.249  -1.345 0.387  H6  RD5 33 
RD5 H7  H7  H  0 1 N N N N N N -20.132 7.240 26.275 3.227  -0.932 1.721  H7  RD5 34 
RD5 H8  H8  H  0 1 N N N N N N -19.141 9.400 25.746 5.357  -2.121 1.748  H8  RD5 35 
RD5 H9  H9  H  0 1 N N N N N N -15.388 7.574 24.934 7.048  0.631  -1.025 H9  RD5 36 
RD5 H10 H10 H  0 1 N N N N N N -15.174 5.082 25.126 5.644  2.512  -1.874 H10 RD5 37 
RD5 H11 H11 H  0 1 N N N N N N -18.355 2.740 26.334 1.714  2.958  -0.617 H11 RD5 38 
RD5 H12 H12 H  0 1 N N N N N N -23.330 5.322 32.551 -4.034 -0.421 -1.957 H12 RD5 39 
RD5 H13 H13 H  0 1 N N N N N N -22.081 6.798 29.668 -2.003 -1.615 -1.802 H13 RD5 40 
RD5 H14 H14 H  0 1 N N N N N N -23.811 6.453 29.330 -0.678 -1.033 -0.767 H14 RD5 41 
RD5 H15 H15 H  0 1 N N N N N N -23.386 6.703 32.029 -2.503 -2.079 1.003  H15 RD5 42 
RD5 H16 H16 H  0 1 N N N N N N -26.072 6.475 30.120 0.567  -3.511 0.808  H16 RD5 43 
RD5 H17 H17 H  0 1 N N N N N N -26.754 8.128 29.952 0.564  -4.863 -0.350 H17 RD5 44 
RD5 H18 H18 H  0 1 N N N N N N -25.287 7.663 29.026 0.534  -3.184 -0.942 H18 RD5 45 
# 
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 
RD5 C14 C15 DOUB Y N 1  
RD5 C14 C13 SING Y N 2  
RD5 C15 C16 SING Y N 3  
RD5 C12 C13 DOUB Y N 4  
RD5 C12 N2  SING Y N 5  
RD5 C13 C18 SING Y N 6  
RD5 C16 C17 DOUB Y N 7  
RD5 N2  C11 DOUB Y N 8  
RD5 C18 C17 SING Y N 9  
RD5 C18 C10 DOUB Y N 10 
RD5 C11 C10 SING Y N 11 
RD5 C10 N1  SING N N 12 
RD5 N1  C9  SING N N 13 
RD5 C9  C8  SING N N 14 
RD5 C9  O2  DOUB N N 15 
RD5 C8  C7  SING N N 16 
RD5 C7  C6  DOUB Y N 17 
RD5 C7  C2  SING Y N 18 
RD5 C6  C5  SING Y N 19 
RD5 C   S   SING N N 20 
RD5 C1  C2  SING N N 21 
RD5 C1  N   SING N N 22 
RD5 C2  C3  DOUB Y N 23 
RD5 O1  S   DOUB N N 24 
RD5 N   S   SING N N 25 
RD5 C5  CL  SING N N 26 
RD5 C5  C4  DOUB Y N 27 
RD5 S   O   DOUB N N 28 
RD5 C3  C4  SING Y N 29 
RD5 N1  H1  SING N N 30 
RD5 C4  H2  SING N N 31 
RD5 C6  H3  SING N N 32 
RD5 C8  H4  SING N N 33 
RD5 C8  H5  SING N N 34 
RD5 C15 H6  SING N N 35 
RD5 C17 H7  SING N N 36 
RD5 C16 H8  SING N N 37 
RD5 C14 H9  SING N N 38 
RD5 C12 H10 SING N N 39 
RD5 C11 H11 SING N N 40 
RD5 C3  H12 SING N N 41 
RD5 C1  H13 SING N N 42 
RD5 C1  H14 SING N N 43 
RD5 N   H15 SING N N 44 
RD5 C   H16 SING N N 45 
RD5 C   H17 SING N N 46 
RD5 C   H18 SING N N 47 
# 
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 
RD5 SMILES           ACDLabs              12.01 "CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc21"                                                                                                
RD5 InChI            InChI                1.06  "InChI=1S/C19H18ClN3O3S/c1-27(25,26)22-11-13-6-7-16(20)8-15(13)9-19(24)23-18-12-21-10-14-4-2-3-5-17(14)18/h2-8,10,12,22H,9,11H2,1H3,(H,23,24)" 
RD5 InChIKey         InChI                1.06  NPWJYOOGEVTHDL-UHFFFAOYSA-N                                                                                                                    
RD5 SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23"                                                                                              
RD5 SMILES           CACTVS               3.385 "C[S](=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23"                                                                                              
RD5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NCc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl"                                                                                                
RD5 SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NCc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)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 
RD5 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-N-(isoquinolin-4-yl)acetamide"  
RD5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[5-chloranyl-2-(methylsulfonylaminomethyl)phenyl]-~{N}-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 
RD5 "Create component" 2023-08-22 RCSB 
RD5 "Initial release"  2023-11-08 RCSB 
# 
