data_A1BLX
# 
_chem_comp.id                                    A1BLX 
_chem_comp.name                                  "(4S,7R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 F N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-17 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        440.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLX 
_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        9MJG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1BLX C4  C1  C 0  1 Y N N N N N 3.784  -10.728 -50.005 -3.832 -0.871 -0.648 C4  A1BLX 1  
A1BLX C5  C2  C 0  1 Y N N N N N 3.277  -9.818  -50.914 -2.987 -1.173 0.407  C5  A1BLX 2  
A1BLX C6  C3  C 0  1 Y N N N N N 1.907  -9.678  -51.117 -2.040 -0.254 0.819  C6  A1BLX 3  
A1BLX C7  C4  C 0  1 N N S N N N 1.458  -8.589  -52.082 -1.121 -0.585 1.967  C7  A1BLX 4  
A1BLX C8  C5  C 0  1 N N N N N N 1.522  -7.169  -51.482 -1.317 0.437  3.088  C8  A1BLX 5  
A1BLX C13 C6  C 0  1 N N N N N N 0.143  -8.833  -52.791 0.313  -0.541 1.493  C13 A1BLX 6  
A1BLX C17 C7  C 0  1 N N R N N N -2.366 -9.580  -53.779 2.667  -0.385 -0.038 C17 A1BLX 7  
A1BLX C20 C8  C 0  1 Y N N N N N -5.898 -10.847 -54.072 6.438  -0.507 0.079  C20 A1BLX 8  
A1BLX C21 C9  C 0  1 Y N N N N N -6.345 -10.167 -55.163 6.764  -0.266 -1.245 C21 A1BLX 9  
A1BLX C24 C10 C 0  1 Y N N N N N -4.224 -9.163  -55.497 4.436  -0.114 -1.788 C24 A1BLX 10 
A1BLX C26 C11 C 0  1 Y N N N N N 1.024  -10.479 -50.386 -1.933 0.967  0.180  C26 A1BLX 11 
A1BLX C1  C12 C 0  1 N N N N N N 7.426  -10.997 -50.219 -5.916 -3.896 -0.946 C1  A1BLX 12 
A1BLX C2  C13 C 0  1 N N N N N N 6.092  -10.460 -50.697 -4.813 -3.017 -0.352 C2  A1BLX 13 
A1BLX O3  O1  O 0  1 N N N N N N 5.116  -10.944 -49.783 -4.765 -1.773 -1.054 O3  A1BLX 14 
A1BLX C9  C14 C 0  1 N N N N N N 0.212  -6.684  -50.941 -0.730 1.758  2.659  C9  A1BLX 15 
A1BLX O10 O2  O 0  1 N N N N N N 0.093  -6.060  -49.891 -1.244 2.794  3.022  O10 A1BLX 16 
A1BLX N11 N1  N 0  1 N N N N N N -0.879 -6.997  -51.692 0.362  1.789  1.877  N11 A1BLX 17 
A1BLX C12 C15 C 0  1 N N N N N N -0.971 -8.118  -52.472 0.979  0.632  1.473  C12 A1BLX 18 
A1BLX C14 C16 C 0  1 N N N N N N 0.086  -9.840  -53.835 0.923  -1.736 1.077  C14 A1BLX 19 
A1BLX O15 O3  O 0  1 N N N N N N 1.087  -10.460 -54.156 0.294  -2.775 1.120  O15 A1BLX 20 
A1BLX C16 C17 C 0  1 N N N N N N -1.227 -10.110 -54.525 2.343  -1.750 0.579  C16 A1BLX 21 
A1BLX C18 C18 C 0  1 Y N N N N N -3.728 -9.836  -54.387 4.112  -0.349 -0.465 C18 A1BLX 22 
A1BLX C19 C19 C 0  1 Y N N N N N -4.581 -10.679 -53.690 5.113  -0.551 0.467  C19 A1BLX 23 
A1BLX F22 F1  F 0  1 N N N N N N -7.624 -10.373 -55.564 8.059  -0.224 -1.626 F22 A1BLX 24 
A1BLX C23 C20 C 0  1 Y N N N N N -5.542 -9.319  -55.896 5.760  -0.070 -2.179 C23 A1BLX 25 
A1BLX C25 C21 C 0  1 N N N N N N -2.130 -8.161  -53.414 2.414  0.698  1.013  C25 A1BLX 26 
A1BLX C27 C22 C 0  1 Y N N N N N 1.541  -11.396 -49.463 -2.774 1.275  -0.873 C27 A1BLX 27 
A1BLX N28 N2  N 1  1 N N N N N N 0.583  -12.297 -48.766 -2.658 2.584  -1.554 N28 A1BLX 28 
A1BLX O29 O4  O -1 1 N N N N N N 1.026  -13.203 -48.074 -1.821 3.390  -1.187 O29 A1BLX 29 
A1BLX O30 O5  O 0  1 N N N N N N -0.606 -12.139 -48.953 -3.399 2.856  -2.482 O30 A1BLX 30 
A1BLX C31 C23 C 0  1 Y N N N N N 2.927  -11.544 -49.252 -3.729 0.361  -1.288 C31 A1BLX 31 
A1BLX O32 O6  O 0  1 N N N N N N 3.465  -12.469 -48.420 -4.560 0.664  -2.320 O32 A1BLX 32 
A1BLX H1  H1  H 0  1 N N N N N N 3.960  -9.201  -51.480 -3.068 -2.126 0.908  H1  A1BLX 33 
A1BLX H2  H2  H 0  1 N N N N N N 2.215  -8.589  -52.880 -1.350 -1.583 2.341  H2  A1BLX 34 
A1BLX H3  H3  H 0  1 N N N N N N 2.257  -7.171  -50.663 -2.381 0.559  3.288  H3  A1BLX 35 
A1BLX H4  H4  H 0  1 N N N N N N 1.851  -6.474  -52.269 -0.813 0.090  3.990  H4  A1BLX 36 
A1BLX H5  H5  H 0  1 N N N N N N -2.373 -10.127 -52.825 2.026  -0.213 -0.903 H5  A1BLX 37 
A1BLX H6  H6  H 0  1 N N N N N N -6.556 -11.501 -53.519 7.220  -0.665 0.808  H6  A1BLX 38 
A1BLX H7  H7  H 0  1 N N N N N N -3.573 -8.509  -56.057 3.653  0.044  -2.516 H7  A1BLX 39 
A1BLX H8  H8  H 0  1 N N N N N N -0.043 -10.391 -50.532 -1.192 1.682  0.505  H8  A1BLX 40 
A1BLX H9  H9  H 0  1 N N N N N N 8.224  -10.652 -50.893 -5.953 -4.844 -0.410 H9  A1BLX 41 
A1BLX H10 H10 H 0  1 N N N N N N 7.624  -10.633 -49.200 -6.876 -3.388 -0.852 H10 A1BLX 42 
A1BLX H11 H11 H 0  1 N N N N N N 7.399  -12.097 -50.216 -5.705 -4.081 -1.999 H11 A1BLX 43 
A1BLX H12 H12 H 0  1 N N N N N N 6.102  -9.360  -50.696 -5.025 -2.831 0.701  H12 A1BLX 44 
A1BLX H13 H13 H 0  1 N N N N N N 5.877  -10.824 -51.712 -3.854 -3.525 -0.446 H13 A1BLX 45 
A1BLX H14 H14 H 0  1 N N N N N N -1.659 -6.371  -51.673 0.720  2.644  1.591  H14 A1BLX 46 
A1BLX H15 H15 H 0  1 N N N N N N -1.207 -9.641  -55.520 2.457  -2.528 -0.176 H15 A1BLX 47 
A1BLX H16 H16 H 0  1 N N N N N N -1.352 -11.197 -54.635 3.020  -1.944 1.411  H16 A1BLX 48 
A1BLX H17 H17 H 0  1 N N N N N N -4.208 -11.216 -52.830 4.858  -0.743 1.499  H17 A1BLX 49 
A1BLX H18 H18 H 0  1 N N N N N N -5.929 -8.792  -56.756 6.013  0.115  -3.212 H18 A1BLX 50 
A1BLX H19 H19 H 0  1 N N N N N N -1.900 -7.576  -54.317 3.077  0.539  1.864  H19 A1BLX 51 
A1BLX H20 H20 H 0  1 N N N N N N -3.024 -7.747  -52.926 2.611  1.678  0.579  H20 A1BLX 52 
A1BLX H21 H21 H 0  1 N N N N N N 2.772  -13.003 -48.049 -5.382 1.096  -2.050 H21 A1BLX 53 
# 
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 
A1BLX C23 C24 DOUB Y N 1  
A1BLX C23 C21 SING Y N 2  
A1BLX F22 C21 SING N N 3  
A1BLX C24 C18 SING Y N 4  
A1BLX C21 C20 DOUB Y N 5  
A1BLX C16 C14 SING N N 6  
A1BLX C16 C17 SING N N 7  
A1BLX C18 C17 SING N N 8  
A1BLX C18 C19 DOUB Y N 9  
A1BLX O15 C14 DOUB N N 10 
A1BLX C20 C19 SING Y N 11 
A1BLX C14 C13 SING N N 12 
A1BLX C17 C25 SING N N 13 
A1BLX C25 C12 SING N N 14 
A1BLX C13 C12 DOUB N N 15 
A1BLX C13 C7  SING N N 16 
A1BLX C12 N11 SING N N 17 
A1BLX C7  C8  SING N N 18 
A1BLX C7  C6  SING N N 19 
A1BLX N11 C9  SING N N 20 
A1BLX C8  C9  SING N N 21 
A1BLX C6  C5  DOUB Y N 22 
A1BLX C6  C26 SING Y N 23 
A1BLX C9  O10 DOUB N N 24 
A1BLX C5  C4  SING Y N 25 
A1BLX C2  C1  SING N N 26 
A1BLX C2  O3  SING N N 27 
A1BLX C26 C27 DOUB Y N 28 
A1BLX C4  O3  SING N N 29 
A1BLX C4  C31 DOUB Y N 30 
A1BLX C27 C31 SING Y N 31 
A1BLX C27 N28 SING N N 32 
A1BLX C31 O32 SING N N 33 
A1BLX O30 N28 DOUB N N 34 
A1BLX N28 O29 SING N N 35 
A1BLX C5  H1  SING N N 36 
A1BLX C7  H2  SING N N 37 
A1BLX C8  H3  SING N N 38 
A1BLX C8  H4  SING N N 39 
A1BLX C17 H5  SING N N 40 
A1BLX C20 H6  SING N N 41 
A1BLX C24 H7  SING N N 42 
A1BLX C26 H8  SING N N 43 
A1BLX C1  H9  SING N N 44 
A1BLX C1  H10 SING N N 45 
A1BLX C1  H11 SING N N 46 
A1BLX C2  H12 SING N N 47 
A1BLX C2  H13 SING N N 48 
A1BLX N11 H14 SING N N 49 
A1BLX C16 H15 SING N N 50 
A1BLX C16 H16 SING N N 51 
A1BLX C19 H17 SING N N 52 
A1BLX C23 H18 SING N N 53 
A1BLX C25 H19 SING N N 54 
A1BLX C25 H20 SING N N 55 
A1BLX O32 H21 SING N N 56 
# 
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 
A1BLX SMILES           ACDLabs              14.52   "O=N(=O)c1cc(cc(OCC)c1O)C1CC(=O)NC=2CC(CC(=O)C1=2)c1ccc(F)cc1"                                                                                                                         
A1BLX InChI            InChI                1.06    "InChI=1S/C23H21FN2O6/c1-2-32-20-10-14(8-18(23(20)29)26(30)31)16-11-21(28)25-17-7-13(9-19(27)22(16)17)12-3-5-15(24)6-4-12/h3-6,8,10,13,16,29H,2,7,9,11H2,1H3,(H,25,28)/t13-,16+/m1/s1" 
A1BLX InChIKey         InChI                1.06    ZIQMAORRANWURA-CJNGLKHVSA-N                                                                                                                                                            
A1BLX SMILES_CANONICAL CACTVS               3.385   "CCOc1cc(cc(c1O)[N](=O)=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](C3)c4ccc(F)cc4"                                                                                                              
A1BLX SMILES           CACTVS               3.385   "CCOc1cc(cc(c1O)[N](=O)=O)[CH]2CC(=O)NC3=C2C(=O)C[CH](C3)c4ccc(F)cc4"                                                                                                                  
A1BLX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCOc1cc(cc(c1O)N(=O)=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](C3)c4ccc(cc4)F"                                                                                                                
A1BLX SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCOc1cc(cc(c1O)N(=O)=O)C2CC(=O)NC3=C2C(=O)CC(C3)c4ccc(cc4)F"                                                                                                                          
# 
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 
A1BLX "SYSTEMATIC NAME" ACDLabs              14.52   "(4S,7R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione"     
A1BLX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4~{S},7~{R})-4-(3-ethoxy-5-nitro-4-oxidanyl-phenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BLX "Create component" 2024-12-17 RCSB 
A1BLX "Initial release"  2025-02-05 RCSB 
# 
