data_QYP
# 
_chem_comp.id                                    QYP 
_chem_comp.name                                  "(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 Br N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-08 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        354.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QYP 
_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        7FXA 
_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.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 
QYP C13  C1  C  0 1 Y N N 2.304 7.519  17.710 -2.248 2.131  1.083  C13  QYP 1  
QYP C16  C2  C  0 1 N N N 6.311 7.056  20.258 3.923  -0.852 0.905  C16  QYP 2  
QYP C17  C3  C  0 1 Y N N 1.900 6.398  18.378 -3.205 1.137  1.033  C17  QYP 3  
QYP C19  C4  C  0 1 N N N 6.821 7.470  21.635 5.307  -1.101 0.305  C19  QYP 4  
QYP C20  C5  C  0 1 N N N 5.701 7.884  22.562 6.247  -1.629 1.391  C20  QYP 5  
QYP C21  C6  C  0 1 N N N 4.721 6.776  22.866 7.632  -1.878 0.791  C21  QYP 6  
QYP C1   C7  C  0 1 N N S 5.996 6.777  17.090 0.659  0.453  -0.667 C1   QYP 7  
QYP C2   C8  C  0 1 Y N N 4.572 6.650  17.597 -0.705 0.698  -0.075 C2   QYP 8  
QYP C3   C9  C  0 1 N N N 6.320 8.241  16.922 1.217  1.759  -1.232 C3   QYP 9  
QYP C4   C10 C  0 1 N N N 7.071 6.117  17.978 1.598  -0.075 0.419  C4   QYP 10 
QYP C5   C11 C  0 1 N N N 5.959 6.062  15.725 0.550  -0.566 -1.772 C5   QYP 11 
QYP C6   C12 C  0 1 Y N N 3.624 7.643  17.308 -0.995 1.916  0.524  C6   QYP 12 
QYP C7   C13 C  0 1 Y N N 4.098 5.529  18.297 -1.664 -0.296 -0.117 C7   QYP 13 
QYP C8   C14 C  0 1 N N N 5.283 9.147  16.331 1.064  2.861  -0.217 C8   QYP 14 
QYP C9   C15 C  0 1 N N N 7.486 6.876  19.265 2.983  -0.324 -0.181 C9   QYP 15 
QYP O10  O1  O  0 1 N N N 5.885 4.787  15.605 1.162  -1.605 -1.699 O10  QYP 16 
QYP O11  O2  O  0 1 N N N 5.860 6.759  14.676 -0.228 -0.319 -2.838 O11  QYP 17 
QYP N12  N1  N  0 1 N N N 3.953 8.821  16.593 -0.032 2.930  0.558  N12  QYP 18 
QYP C14  C16 C  0 1 Y N N 2.794 5.398  18.693 -2.915 -0.075 0.431  C14  QYP 19 
QYP O15  O3  O  0 1 N N N 5.549 10.179 15.691 1.937  3.694  -0.098 O15  QYP 20 
QYP BR18 BR1 BR 0 0 N N N 2.217 3.901  19.616 -4.226 -1.437 0.370  BR18 QYP 21 
QYP H31  H1  H  0 1 N N N 1.596 8.306  17.496 -2.475 3.076  1.553  H31  QYP 22 
QYP H32  H2  H  0 1 N N N 5.633 7.833  19.876 3.527  -1.785 1.306  H32  QYP 23 
QYP H33  H3  H  0 1 N N N 5.766 6.105  20.347 4.001  -0.117 1.706  H33  QYP 24 
QYP H34  H4  H  0 1 N N N 0.864 6.294  18.664 -4.181 1.305  1.464  H34  QYP 25 
QYP H36  H5  H  0 1 N N N 7.356 6.620  22.084 5.229  -1.836 -0.496 H36  QYP 26 
QYP H35  H6  H  0 1 N N N 7.513 8.317  21.516 5.703  -0.168 -0.096 H35  QYP 27 
QYP H38  H7  H  0 1 N N N 6.143 8.226  23.509 6.325  -0.894 2.192  H38  QYP 28 
QYP H37  H8  H  0 1 N N N 5.152 8.714  22.093 5.851  -2.562 1.792  H37  QYP 29 
QYP H39  H9  H  0 1 N N N 3.940 7.152  23.543 8.301  -2.254 1.565  H39  QYP 30 
QYP H41  H10 H  0 1 N N N 4.259 6.428  21.930 7.554  -2.613 -0.010 H41  QYP 31 
QYP H40  H11 H  0 1 N N N 5.250 5.940  23.346 8.028  -0.945 0.390  H40  QYP 32 
QYP H23  H12 H  0 1 N N N 6.562 8.635  17.920 2.273  1.629  -1.469 H23  QYP 33 
QYP H22  H13 H  0 1 N N N 7.209 8.303  16.277 0.673  2.023  -2.139 H22  QYP 34 
QYP H25  H14 H  0 1 N N N 6.690 5.131  18.283 1.676  0.660  1.220  H25  QYP 35 
QYP H24  H15 H  0 1 N N N 7.974 5.987  17.364 1.202  -1.008 0.820  H24  QYP 36 
QYP H26  H16 H  0 1 N N N 4.792 4.736  18.533 -1.438 -1.244 -0.582 H26  QYP 37 
QYP H28  H17 H  0 1 N N N 8.286 6.310  19.765 3.379  0.609  -0.582 H28  QYP 38 
QYP H27  H18 H  0 1 N N N 7.863 7.870  18.981 2.905  -1.059 -0.982 H27  QYP 39 
QYP H1   H19 H  0 1 N N N 5.740 6.188  13.926 -0.266 -1.002 -3.521 H1   QYP 40 
QYP H30  H20 H  0 1 N N N 3.223 9.425  16.273 -0.157 3.691  1.146  H30  QYP 41 
# 
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 
QYP C1   C2  SING N N 1  
QYP C1   C3  SING N N 2  
QYP C1   C4  SING N N 3  
QYP C1   C5  SING N N 4  
QYP C2   C6  DOUB Y N 5  
QYP C2   C7  SING Y N 6  
QYP C3   C8  SING N N 7  
QYP C4   C9  SING N N 8  
QYP C5   O10 DOUB N N 9  
QYP C5   O11 SING N N 10 
QYP C6   N12 SING N N 11 
QYP C8   N12 SING N N 12 
QYP C6   C13 SING Y N 13 
QYP C7   C14 DOUB Y N 14 
QYP C8   O15 DOUB N N 15 
QYP C9   C16 SING N N 16 
QYP C13  C17 DOUB Y N 17 
QYP C14  C17 SING Y N 18 
QYP C16  C19 SING N N 19 
QYP C19  C20 SING N N 20 
QYP C20  C21 SING N N 21 
QYP C13  H31 SING N N 22 
QYP C16  H32 SING N N 23 
QYP C16  H33 SING N N 24 
QYP C17  H34 SING N N 25 
QYP C19  H36 SING N N 26 
QYP C19  H35 SING N N 27 
QYP C20  H38 SING N N 28 
QYP C20  H37 SING N N 29 
QYP C21  H39 SING N N 30 
QYP C21  H41 SING N N 31 
QYP C21  H40 SING N N 32 
QYP C3   H23 SING N N 33 
QYP C3   H22 SING N N 34 
QYP C4   H25 SING N N 35 
QYP C4   H24 SING N N 36 
QYP C7   H26 SING N N 37 
QYP C9   H28 SING N N 38 
QYP C9   H27 SING N N 39 
QYP O11  H1  SING N N 40 
QYP N12  H30 SING N N 41 
QYP BR18 C14 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 
QYP SMILES           ACDLabs              12.01 "O=C(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC"                                                                                                   
QYP InChI            InChI                1.06  "InChI=1S/C16H20BrNO3/c1-2-3-4-5-8-16(15(20)21)10-14(19)18-13-7-6-11(17)9-12(13)16/h6-7,9H,2-5,8,10H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1" 
QYP InChIKey         InChI                1.06  YITBTWRVCLUBSR-INIZCTEOSA-N                                                                                                              
QYP SMILES_CANONICAL CACTVS               3.385 "CCCCCC[C@@]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O"                                                                                               
QYP SMILES           CACTVS               3.385 "CCCCCC[C]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O"                                                                                                 
QYP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC[C@@]1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O"                                                                                               
QYP SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCC1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O"                                                                                                   
# 
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 
QYP "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid"          
QYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-bromanyl-4-hexyl-2-oxidanylidene-1,3-dihydroquinoline-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QYP "Create component" 2023-05-08 RCSB 
QYP "Initial release"  2023-06-14 RCSB 
# 
