data_PUU
# 
_chem_comp.id                                    PUU 
_chem_comp.name                                  "(4R)-1-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 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                     2023-08-18 
_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                        379.840 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PUU 
_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        7GGY 
_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 
PUU N1  N1  N  0 1 N N N N N N 8.196  -0.632 20.303 1.337  -0.568 0.428  N1  PUU 1  
PUU C4  C1  C  0 1 N N R N N N 9.805  -1.066 22.058 -1.051 -1.105 0.791  C4  PUU 2  
PUU C5  C2  C  0 1 N N N N N N 9.223  -0.118 21.009 0.240  -1.240 0.025  C5  PUU 3  
PUU C6  C3  C  0 1 Y N N N N N 7.390  0.016  19.346 2.557  -0.768 -0.222 C6  PUU 4  
PUU C7  C4  C  0 1 Y N N N N N 7.653  0.016  17.978 2.617  -1.463 -1.411 C7  PUU 5  
PUU C8  C5  C  0 1 Y N N N N N 5.839  1.305  17.476 4.914  -1.219 -1.586 C8  PUU 6  
PUU C10 C6  C  0 1 Y N N N N N 4.310  2.135  19.261 6.173  -0.007 0.140  C10 PUU 7  
PUU C13 C7  C  0 1 Y N N N N N 5.858  0.829  21.162 3.786  0.462  1.522  C13 PUU 8  
PUU C15 C8  C  0 1 Y N N N N N 11.262 -0.686 22.233 -1.753 0.156  0.363  C15 PUU 9  
PUU C17 C9  C  0 1 Y N N N N N 13.564 -0.870 21.608 -1.615 2.467  -0.271 C17 PUU 10 
PUU C20 C10 C  0 1 Y N N N N N 11.607 0.357  23.101 -3.129 0.202  0.209  C20 PUU 11 
PUU CL  CL1 CL 0 0 N N N N N N 14.799 -1.649 20.659 -0.661 3.886  -0.574 CL  PUU 12 
PUU C16 C11 C  0 1 Y N N N N N 12.266 -1.323 21.509 -0.999 1.293  0.119  C16 PUU 13 
PUU C18 C12 C  0 1 Y N N N N N 13.904 0.195  22.420 -2.990 2.513  -0.423 C18 PUU 14 
PUU C19 C13 C  0 1 Y N N N N N 12.923 0.805  23.185 -3.747 1.385  -0.183 C19 PUU 15 
PUU N   N2  N  0 1 N N N N N N 10.596 0.846  23.954 -3.916 -0.935 0.440  N   PUU 16 
PUU C1  C14 C  0 1 N N N N N N 10.369 2.159  24.248 -5.201 -0.973 0.036  C1  PUU 17 
PUU O   O1  O  0 1 N N N N N N 9.947  2.476  25.343 -5.705 0.005  -0.477 O   PUU 18 
PUU C   C15 C  0 1 N N N N N N 10.579 3.175  23.168 -6.013 -2.229 0.221  C   PUU 19 
PUU C3  C16 C  0 1 N N N N N N 8.984  -0.951 23.370 -1.929 -2.326 0.518  C3  PUU 20 
PUU C2  C17 C  0 1 N N N N N N 9.731  -0.218 24.484 -3.316 -2.086 1.129  C2  PUU 21 
PUU O1  O2  O  0 1 N N N N N N 9.643  1.024  20.852 0.292  -1.954 -0.954 O1  PUU 22 
PUU C14 C18 C  0 1 Y N N N N N 6.241  0.735  19.800 3.757  -0.259 0.322  C14 PUU 23 
PUU C12 C19 C  0 1 Y N N N N N 4.750  1.537  21.532 4.975  0.928  1.996  C12 PUU 24 
PUU C11 C20 C  0 1 Y N N N N N 3.977  2.187  20.584 6.164  0.691  1.310  C11 PUU 25 
PUU C9  C21 C  0 1 Y N N N N N 5.444  1.403  18.831 4.965  -0.494 -0.384 C9  PUU 26 
PUU N2  N3  N  0 1 Y N N N N N 6.904  0.633  17.055 3.765  -1.658 -2.044 N2  PUU 27 
PUU H1  H1  H  0 1 N N N N N N 7.979  -1.592 20.480 1.278  0.058  1.167  H1  PUU 28 
PUU H2  H2  H  0 1 N N N N N N 9.740  -2.099 21.687 -0.831 -1.051 1.857  H2  PUU 29 
PUU H3  H3  H  0 1 N N N N N N 8.525  -0.521 17.636 1.707  -1.857 -1.838 H3  PUU 30 
PUU H4  H4  H  0 1 N N N N N N 5.235  1.809  16.736 5.823  -1.416 -2.135 H4  PUU 31 
PUU H5  H5  H  0 1 N N N N N N 3.703  2.657  18.536 7.102  -0.184 -0.381 H5  PUU 32 
PUU H6  H6  H  0 1 N N N N N N 6.450  0.334  21.917 2.871  0.653  2.063  H6  PUU 33 
PUU H7  H7  H  0 1 N N N N N N 12.030 -2.165 20.875 0.074  1.261  0.236  H7  PUU 34 
PUU H8  H8  H  0 1 N N N N N N 14.924 0.548  22.458 -3.470 3.431  -0.728 H8  PUU 35 
PUU H9  H9  H  0 1 N N N N N N 13.177 1.623  23.843 -4.820 1.419  -0.300 H9  PUU 36 
PUU H10 H10 H  0 1 N N N N N N 10.297 4.171  23.541 -5.431 -2.958 0.785  H10 PUU 37 
PUU H11 H11 H  0 1 N N N N N N 11.638 3.181  22.871 -6.927 -1.993 0.767  H11 PUU 38 
PUU H12 H12 H  0 1 N N N N N N 9.956  2.920  22.298 -6.268 -2.644 -0.754 H12 PUU 39 
PUU H13 H13 H  0 1 N N N N N N 8.054  -0.405 23.154 -2.024 -2.475 -0.557 H13 PUU 40 
PUU H14 H14 H  0 1 N N N N N N 8.741  -1.965 23.720 -1.478 -3.209 0.972  H14 PUU 41 
PUU H15 H15 H  0 1 N N N N N N 8.997  0.229  25.170 -3.218 -1.869 2.193  H15 PUU 42 
PUU H16 H16 H  0 1 N N N N N N 10.352 -0.942 25.032 -3.940 -2.968 0.987  H16 PUU 43 
PUU H17 H17 H  0 1 N N N N N N 4.474  1.591  22.575 4.997  1.492  2.917  H17 PUU 44 
PUU H18 H18 H  0 1 N N N N N N 3.103  2.740  20.894 7.094  1.064  1.712  H18 PUU 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 
PUU N2  C8  DOUB Y N 1  
PUU N2  C7  SING Y N 2  
PUU C8  C9  SING Y N 3  
PUU C7  C6  DOUB Y N 4  
PUU C9  C10 DOUB Y N 5  
PUU C9  C14 SING Y N 6  
PUU C10 C11 SING Y N 7  
PUU C6  C14 SING Y N 8  
PUU C6  N1  SING N N 9  
PUU C14 C13 DOUB Y N 10 
PUU N1  C5  SING N N 11 
PUU C11 C12 DOUB Y N 12 
PUU CL  C17 SING N N 13 
PUU O1  C5  DOUB N N 14 
PUU C5  C4  SING N N 15 
PUU C13 C12 SING Y N 16 
PUU C16 C17 DOUB Y N 17 
PUU C16 C15 SING Y N 18 
PUU C17 C18 SING Y N 19 
PUU C4  C15 SING N N 20 
PUU C4  C3  SING N N 21 
PUU C15 C20 DOUB Y N 22 
PUU C18 C19 DOUB Y N 23 
PUU C20 C19 SING Y N 24 
PUU C20 N   SING N N 25 
PUU C   C1  SING N N 26 
PUU C3  C2  SING N N 27 
PUU N   C1  SING N N 28 
PUU N   C2  SING N N 29 
PUU C1  O   DOUB N N 30 
PUU N1  H1  SING N N 31 
PUU C4  H2  SING N N 32 
PUU C7  H3  SING N N 33 
PUU C8  H4  SING N N 34 
PUU C10 H5  SING N N 35 
PUU C13 H6  SING N N 36 
PUU C16 H7  SING N N 37 
PUU C18 H8  SING N N 38 
PUU C19 H9  SING N N 39 
PUU C   H10 SING N N 40 
PUU C   H11 SING N N 41 
PUU C   H12 SING N N 42 
PUU C3  H13 SING N N 43 
PUU C3  H14 SING N N 44 
PUU C2  H15 SING N N 45 
PUU C2  H16 SING N N 46 
PUU C12 H17 SING N N 47 
PUU C11 H18 SING N N 48 
# 
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 
PUU SMILES           ACDLabs              12.01 "CC(=O)N1CCC(c2cc(Cl)ccc21)C(=O)Nc1cncc2ccccc21"                                                                                                           
PUU InChI            InChI                1.06  "InChI=1S/C21H18ClN3O2/c1-13(26)25-9-8-17(18-10-15(22)6-7-20(18)25)21(27)24-19-12-23-11-14-4-2-3-5-16(14)19/h2-7,10-12,17H,8-9H2,1H3,(H,24,27)/t17-/m1/s1" 
PUU InChIKey         InChI                1.06  OYAZCEPXBNBUAT-QGZVFWFLSA-N                                                                                                                                
PUU SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14"                                                                                                      
PUU SMILES           CACTVS               3.385 "CC(=O)N1CC[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14"                                                                                                        
PUU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4"                                                                                                       
PUU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(c2c1ccc(c2)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 
PUU "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-1-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide"          
PUU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-6-chloranyl-1-ethanoyl-~{N}-isoquinolin-4-yl-3,4-dihydro-2~{H}-quinoline-4-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 
PUU "Create component" 2023-08-18 RCSB 
PUU "Initial release"  2023-11-08 RCSB 
# 
