data_QWU
# 
_chem_comp.id                                    QWU 
_chem_comp.name                                  "(3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2,3-dihydro-1H-indole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 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                     2023-08-21 
_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                        337.803 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QWU 
_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        7GKG 
_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 
QWU N1  N1  N  0 1 N N N N N N -20.119 5.502  26.840 1.255  0.349  -0.801 N1  QWU 1  
QWU C4  C1  C  0 1 Y N N N N N -22.436 4.902  32.140 -4.084 1.455  1.324  C4  QWU 2  
QWU C5  C2  C  0 1 Y N N N N N -22.470 3.528  32.312 -4.833 0.319  1.104  C5  QWU 3  
QWU C6  C3  C  0 1 Y N N N N N -22.367 2.697  31.205 -4.385 -0.650 0.223  C6  QWU 4  
QWU C7  C4  C  0 1 Y N N N N N -22.244 3.196  29.921 -3.182 -0.475 -0.438 C7  QWU 5  
QWU C8  C5  C  0 1 Y N N N N N -22.168 4.572  29.752 -2.430 0.662  -0.219 C8  QWU 6  
QWU C10 C6  C  0 1 Y N N N N N -18.822 5.581  26.286 2.270  -0.515 -0.385 C10 QWU 7  
QWU C13 C7  C  0 1 Y N N N N N -16.963 6.948  25.474 4.546  -0.947 0.345  C13 QWU 8  
QWU C15 C8  C  0 1 Y N N N N N -17.143 9.359  25.370 6.109  0.848  0.561  C15 QWU 9  
QWU C17 C9  C  0 1 Y N N N N N -19.020 8.082  26.129 3.875  1.340  -0.164 C17 QWU 10 
QWU O   O1  O  0 1 N N N N N N -19.581 5.325  29.027 -0.302 -0.898 0.171  O   QWU 11 
QWU C9  C10 C  0 1 N N N N N N -20.434 5.393  28.152 -0.022 0.111  -0.440 C9  QWU 12 
QWU C1  C11 C  0 1 N N S N N N -21.944 5.407  28.516 -1.102 1.099  -0.798 C1  QWU 13 
QWU CL  CL1 CL 0 0 N N N N N N -22.270 0.974  31.447 -5.330 -2.080 -0.053 CL  QWU 14 
QWU C3  C12 C  0 1 Y N N N N N -22.275 5.411  30.855 -2.872 1.641  0.657  C3  QWU 15 
QWU N   N2  N  0 1 N N N N N N -22.199 6.744  30.460 -1.972 2.705  0.738  N   QWU 16 
QWU C2  C13 C  0 1 N N N N N N -22.385 6.801  29.017 -0.823 2.460  -0.139 C2  QWU 17 
QWU C   C14 C  0 1 N N N N N N -22.840 4.923  27.358 -1.206 1.250  -2.317 C   QWU 18 
QWU C18 C15 C  0 1 Y N N N N N -18.298 6.871  25.961 3.556  -0.021 -0.073 C18 QWU 19 
QWU C16 C16 C  0 1 Y N N N N N -18.447 9.290  25.840 5.134  1.756  0.151  C16 QWU 20 
QWU C14 C17 C  0 1 Y N N N N N -16.406 8.221  25.189 5.833  -0.482 0.661  C14 QWU 21 
QWU C12 C18 C  0 1 Y N N N N N -16.244 5.737  25.323 4.206  -2.307 0.429  C12 QWU 22 
QWU N2  N3  N  0 1 Y N N N N N -16.731 4.540  25.617 2.990  -2.703 0.131  N2  QWU 23 
QWU C11 C19 C  0 1 Y N N N N N -17.985 4.480  26.085 2.039  -1.869 -0.263 C11 QWU 24 
QWU H1  H1  H  0 1 N N N N N N -20.884 5.529  26.196 1.469  1.122  -1.346 H1  QWU 25 
QWU H2  H2  H  0 1 N N N N N N -22.533 5.565  32.987 -4.439 2.207  2.013  H2  QWU 26 
QWU H3  H3  H  0 1 N N N N N N -22.576 3.106  33.301 -5.772 0.184  1.620  H3  QWU 27 
QWU H4  H4  H  0 1 N N N N N N -22.208 2.531  29.070 -2.831 -1.230 -1.126 H4  QWU 28 
QWU H5  H5  H  0 1 N N N N N N -16.706 10.321 25.145 7.098  1.205  0.804  H5  QWU 29 
QWU H6  H6  H  0 1 N N N N N N -20.037 8.049  26.490 3.129  2.053  -0.481 H6  QWU 30 
QWU H7  H7  H  0 1 N N N N N N -21.304 7.118  30.701 -2.090 3.492  1.293  H7  QWU 31 
QWU H8  H8  H  0 1 N N N N N N -21.758 7.590  28.575 0.098  2.418  0.442  H8  QWU 32 
QWU H9  H9  H  0 1 N N N N N N -23.440 6.988  28.768 -0.757 3.241  -0.897 H9  QWU 33 
QWU H10 H10 H  0 1 N N N N N N -23.894 4.954  27.672 -1.458 0.287  -2.761 H10 QWU 34 
QWU H11 H11 H  0 1 N N N N N N -22.698 5.578  26.486 -1.982 1.976  -2.558 H11 QWU 35 
QWU H12 H12 H  0 1 N N N N N N -22.568 3.891  27.090 -0.250 1.594  -2.714 H12 QWU 36 
QWU H13 H13 H  0 1 N N N N N N -19.015 10.198 25.979 5.380  2.805  0.081  H13 QWU 37 
QWU H14 H14 H  0 1 N N N N N N -15.391 8.292  24.826 6.598  -1.173 0.980  H14 QWU 38 
QWU H15 H15 H  0 1 N N N N N N -15.234 5.793  24.944 4.945  -3.029 0.745  H15 QWU 39 
QWU H16 H16 H  0 1 N N N N N N -18.380 3.504  26.326 1.059  -2.259 -0.494 H16 QWU 40 
# 
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 
QWU C14 C15 DOUB Y N 1  
QWU C14 C13 SING Y N 2  
QWU C12 C13 DOUB Y N 3  
QWU C12 N2  SING Y N 4  
QWU C15 C16 SING Y N 5  
QWU C13 C18 SING Y N 6  
QWU N2  C11 DOUB Y N 7  
QWU C16 C17 DOUB Y N 8  
QWU C18 C17 SING Y N 9  
QWU C18 C10 DOUB Y N 10 
QWU C11 C10 SING Y N 11 
QWU C10 N1  SING N N 12 
QWU N1  C9  SING N N 13 
QWU C   C1  SING N N 14 
QWU C9  C1  SING N N 15 
QWU C9  O   DOUB N N 16 
QWU C1  C2  SING N N 17 
QWU C1  C8  SING N N 18 
QWU C2  N   SING N N 19 
QWU C8  C7  DOUB Y N 20 
QWU C8  C3  SING Y N 21 
QWU C7  C6  SING Y N 22 
QWU N   C3  SING N N 23 
QWU C3  C4  DOUB Y N 24 
QWU C6  CL  SING N N 25 
QWU C6  C5  DOUB Y N 26 
QWU C4  C5  SING Y N 27 
QWU N1  H1  SING N N 28 
QWU C4  H2  SING N N 29 
QWU C5  H3  SING N N 30 
QWU C7  H4  SING N N 31 
QWU C15 H5  SING N N 32 
QWU C17 H6  SING N N 33 
QWU N   H7  SING N N 34 
QWU C2  H8  SING N N 35 
QWU C2  H9  SING N N 36 
QWU C   H10 SING N N 37 
QWU C   H11 SING N N 38 
QWU C   H12 SING N N 39 
QWU C16 H13 SING N N 40 
QWU C14 H14 SING N N 41 
QWU C12 H15 SING N N 42 
QWU C11 H16 SING N N 43 
# 
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 
QWU SMILES           ACDLabs              12.01 "Clc1cc2c(cc1)NCC2(C)C(=O)Nc1cncc2ccccc21"                                                                                                 
QWU InChI            InChI                1.06  "InChI=1S/C19H16ClN3O/c1-19(11-22-16-7-6-13(20)8-15(16)19)18(24)23-17-10-21-9-12-4-2-3-5-14(12)17/h2-10,22H,11H2,1H3,(H,23,24)/t19-/m1/s1" 
QWU InChIKey         InChI                1.06  GTVALCQWCWDFRA-LJQANCHMSA-N                                                                                                                
QWU SMILES_CANONICAL CACTVS               3.385 "C[C@]1(CNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34"                                                                                              
QWU SMILES           CACTVS               3.385 "C[C]1(CNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34"                                                                                               
QWU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4"                                                                                              
QWU SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4"                                                                                                 
# 
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 
QWU "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2,3-dihydro-1H-indole-3-carboxamide"    
QWU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-5-chloranyl-~{N}-isoquinolin-4-yl-3-methyl-1,2-dihydroindole-3-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 
QWU "Create component" 2023-08-21 RCSB 
QWU "Initial release"  2023-11-08 RCSB 
# 
