data_QVU
# 
_chem_comp.id                                    QVU 
_chem_comp.name                                  "(4R)-6,7-dichloro-N-(2,7-naphthyridin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 Cl2 N4 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                        373.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QVU 
_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        7GKD 
_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 
QVU N1  N1  N  0 1 N N N N N N -19.917 5.338  26.236 1.278  -0.735 0.380  N1  QVU 1  
QVU N3  N2  N  0 1 Y N N N N N -16.911 9.354  25.306 5.670  1.506  1.394  N3  QVU 2  
QVU C4  C1  C  0 1 N N N N N N -22.499 6.554  27.448 -1.326 -3.388 0.319  C4  QVU 3  
QVU C5  C2  C  0 1 N N R N N N -21.815 5.207  27.744 -0.820 -2.001 0.716  C5  QVU 4  
QVU C6  C3  C  0 1 N N N N N N -20.303 5.314  27.536 0.433  -1.688 -0.060 C6  QVU 5  
QVU C7  C4  C  0 1 Y N N N N N -18.614 5.490  25.730 2.455  -0.466 -0.323 C7  QVU 6  
QVU C8  C5  C  0 1 Y N N N N N -17.732 4.424  25.572 2.596  -0.851 -1.641 C8  QVU 7  
QVU C10 C6  C  0 1 Y N N N N N -16.667 6.945  25.465 4.700  0.453  -0.470 C10 QVU 8  
QVU C13 C7  C  0 1 Y N N N N N -18.855 7.988  25.598 3.494  0.645  1.626  C13 QVU 9  
QVU C15 C8  C  0 1 Y N N N N N -22.110 4.813  29.180 -1.862 -0.955 0.421  C15 QVU 10 
QVU C17 C9  C  0 1 Y N N N N N -22.589 3.134  30.846 -2.400 1.351  0.030  C17 QVU 11 
QVU CL1 CL1 CL 0 0 N N N N N N -22.685 1.454  31.273 -1.895 3.005  -0.124 CL1 QVU 12 
QVU C   C10 C  0 1 Y N N N N N -22.796 4.127  31.796 -3.737 1.020  -0.116 C   QVU 13 
QVU CL  CL2 CL 0 0 N N N N N N -23.301 3.735  33.407 -4.907 2.258  -0.452 CL  QVU 14 
QVU C16 C11 C  0 1 Y N N N N N -22.251 3.476  29.550 -1.467 0.366  0.297  C16 QVU 15 
QVU C2  C12 C  0 1 Y N N N N N -22.311 5.808  30.153 -3.200 -1.287 0.273  C2  QVU 16 
QVU C1  C13 C  0 1 Y N N N N N -22.641 5.456  31.458 -4.137 -0.296 0.005  C1  QVU 17 
QVU C3  C14 C  0 1 N N N N N N -22.027 7.602  28.440 -2.706 -3.612 0.951  C3  QVU 18 
QVU N   N3  N  0 1 N N N N N N -22.225 7.144  29.817 -3.626 -2.616 0.384  N   QVU 19 
QVU O   O1  O  0 1 N N N N N N -19.515 5.393  28.479 0.681  -2.294 -1.081 O   QVU 20 
QVU C14 C15 C  0 1 Y N N N N N -18.073 6.808  25.619 3.528  0.207  0.294  C14 QVU 21 
QVU C12 C16 C  0 1 Y N N N N N -18.238 9.196  25.435 4.587  1.288  2.128  C12 QVU 22 
QVU C11 C17 C  0 1 Y N N N N N -16.154 8.260  25.323 5.771  1.123  0.142  C11 QVU 23 
QVU C9  C18 C  0 1 Y N N N N N -15.899 5.761  25.399 4.739  0.018  -1.803 C9  QVU 24 
QVU N2  N4  N  0 1 Y N N N N N -16.406 4.540  25.430 3.705  -0.603 -2.322 N2  QVU 25 
QVU H1  H1  H  0 1 N N N N N N -20.645 5.236  25.558 1.067  -0.233 1.182  H1  QVU 26 
QVU H2  H2  H  0 1 N N N N N N -22.244 6.876  26.428 -1.407 -3.450 -0.766 H2  QVU 27 
QVU H3  H3  H  0 1 N N N N N N -23.589 6.436  27.533 -0.632 -4.147 0.679  H3  QVU 28 
QVU H4  H4  H  0 1 N N N N N N -22.220 4.442  27.066 -0.593 -1.993 1.782  H4  QVU 29 
QVU H5  H5  H  0 1 N N N N N N -18.150 3.428  25.563 1.782  -1.367 -2.129 H5  QVU 30 
QVU H6  H6  H  0 1 N N N N N N -19.928 7.934  25.710 2.622  0.478  2.240  H6  QVU 31 
QVU H7  H7  H  0 1 N N N N N N -22.094 2.699  28.816 -0.426 0.629  0.410  H7  QVU 32 
QVU H8  H8  H  0 1 N N N N N N -22.776 6.223  32.206 -5.180 -0.556 -0.108 H8  QVU 33 
QVU H9  H9  H  0 1 N N N N N N -20.957 7.798  28.276 -3.060 -4.616 0.718  H9  QVU 34 
QVU H10 H10 H  0 1 N N N N N N -22.598 8.529  28.283 -2.643 -3.483 2.031  H10 QVU 35 
QVU H11 H11 H  0 1 N N N N N N -21.460 7.513  30.344 -4.514 -2.875 0.091  H11 QVU 36 
QVU H12 H12 H  0 1 N N N N N N -18.857 10.080 25.408 4.570  1.629  3.152  H12 QVU 37 
QVU H13 H13 H  0 1 N N N N N N -15.085 8.380  25.223 6.674  1.324  -0.415 H13 QVU 38 
QVU H14 H14 H  0 1 N N N N N N -14.827 5.860  25.318 5.620  0.195  -2.403 H14 QVU 39 
# 
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 
QVU N3  C11 DOUB Y N 1  
QVU N3  C12 SING Y N 2  
QVU C11 C10 SING Y N 3  
QVU C9  N2  DOUB Y N 4  
QVU C9  C10 SING Y N 5  
QVU N2  C8  SING Y N 6  
QVU C12 C13 DOUB Y N 7  
QVU C10 C14 DOUB Y N 8  
QVU C8  C7  DOUB Y N 9  
QVU C13 C14 SING Y N 10 
QVU C14 C7  SING Y N 11 
QVU C7  N1  SING N N 12 
QVU N1  C6  SING N N 13 
QVU C4  C5  SING N N 14 
QVU C4  C3  SING N N 15 
QVU C6  C5  SING N N 16 
QVU C6  O   DOUB N N 17 
QVU C5  C15 SING N N 18 
QVU C3  N   SING N N 19 
QVU C15 C16 DOUB Y N 20 
QVU C15 C2  SING Y N 21 
QVU C16 C17 SING Y N 22 
QVU N   C2  SING N N 23 
QVU C2  C1  DOUB Y N 24 
QVU C17 CL1 SING N N 25 
QVU C17 C   DOUB Y N 26 
QVU C1  C   SING Y N 27 
QVU C   CL  SING N N 28 
QVU N1  H1  SING N N 29 
QVU C4  H2  SING N N 30 
QVU C4  H3  SING N N 31 
QVU C5  H4  SING N N 32 
QVU C8  H5  SING N N 33 
QVU C13 H6  SING N N 34 
QVU C16 H7  SING N N 35 
QVU C1  H8  SING N N 36 
QVU C3  H9  SING N N 37 
QVU C3  H10 SING N N 38 
QVU N   H11 SING N N 39 
QVU C12 H12 SING N N 40 
QVU C11 H13 SING N N 41 
QVU C9  H14 SING N N 42 
# 
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 
QVU SMILES           ACDLabs              12.01 "Clc1cc2c(cc1Cl)NCCC2C(=O)Nc1cncc2cnccc21"                                                                                                        
QVU InChI            InChI                1.06  "InChI=1S/C18H14Cl2N4O/c19-14-5-13-12(2-4-23-16(13)6-15(14)20)18(25)24-17-9-22-8-10-7-21-3-1-11(10)17/h1,3,5-9,12,23H,2,4H2,(H,24,25)/t12-/m1/s1" 
QVU InChIKey         InChI                1.06  RQFXRLLVVUPDMA-GFCCVEGCSA-N                                                                                                                       
QVU SMILES_CANONICAL CACTVS               3.385 "Clc1cc2NCC[C@@H](C(=O)Nc3cncc4cnccc34)c2cc1Cl"                                                                                                   
QVU SMILES           CACTVS               3.385 "Clc1cc2NCC[CH](C(=O)Nc3cncc4cnccc34)c2cc1Cl"                                                                                                     
QVU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cncc2c1c(cnc2)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl"                                                                                               
QVU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cncc2c1c(cnc2)NC(=O)C3CCNc4c3cc(c(c4)Cl)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 
QVU "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-6,7-dichloro-N-(2,7-naphthyridin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide"             
QVU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-6,7-bis(chloranyl)-~{N}-(2,7-naphthyridin-4-yl)-1,2,3,4-tetrahydroquinoline-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 
QVU "Create component" 2023-08-21 RCSB 
QVU "Initial release"  2023-11-08 RCSB 
# 
