data_A1A3B
# 
_chem_comp.id                                    A1A3B 
_chem_comp.name                                  "{[6-fluoro-1-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 F N2 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-23 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        340.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3B 
_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        9DAG 
_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 
A1A3B C17 C1  C 0 1 Y N N N N N 5.272 -16.795 12.983 2.049  0.576  0.007  C17 A1A3B 1  
A1A3B C18 C2  C 0 1 Y N N N N N 4.325 -16.126 13.730 0.676  0.781  0.009  C18 A1A3B 2  
A1A3B C16 C3  C 0 1 N N N N N N 8.172 -16.088 10.758 4.556  -0.317 1.197  C16 A1A3B 3  
A1A3B C14 C4  C 0 1 N N N N N N 8.305 -18.532 10.340 5.945  0.149  -0.732 C14 A1A3B 4  
A1A3B C15 C5  C 0 1 N N N N N N 8.695 -17.163 9.698  5.631  0.669  0.696  C15 A1A3B 5  
A1A3B C13 C6  C 0 1 N N N N N N 7.234 -18.318 11.169 4.551  -0.337 -1.200 C13 A1A3B 6  
A1A3B C11 C7  C 0 1 Y N N N N N 6.299 -16.091 12.373 2.552  -0.715 0.009  C11 A1A3B 7  
A1A3B O01 O1  O 0 1 N N N N N N 1.401 -12.146 12.929 -4.555 0.108  -1.353 O01 A1A3B 8  
A1A3B P02 P1  P 0 1 N N N N N N 2.686 -11.619 13.469 -4.263 -0.666 0.028  P02 A1A3B 9  
A1A3B O03 O2  O 0 1 N N N N N N 3.790 -11.693 12.524 -4.456 0.262  1.164  O03 A1A3B 10 
A1A3B O04 O3  O 0 1 N N N N N N 2.445 -10.195 13.956 -5.277 -1.909 0.171  O04 A1A3B 11 
A1A3B C05 C8  C 0 1 N N N N N N 3.228 -12.504 15.030 -2.546 -1.280 0.029  C05 A1A3B 12 
A1A3B C06 C9  C 0 1 N N N N N N 3.298 -14.021 14.770 -1.595 -0.112 0.019  C06 A1A3B 13 
A1A3B C07 C10 C 0 1 Y N N N N N 4.373 -14.711 13.933 -0.193 -0.327 0.018  C07 A1A3B 14 
A1A3B C08 C11 C 0 1 Y N N N N N 5.396 -14.019 13.347 0.333  -1.627 0.025  C08 A1A3B 15 
A1A3B C09 C12 C 0 1 Y N N N N N 6.379 -14.708 12.611 1.685  -1.812 0.012  C09 A1A3B 16 
A1A3B F10 F1  F 0 1 N N N N N N 7.376 -14.031 12.005 2.190  -3.066 0.013  F10 A1A3B 17 
A1A3B N12 N1  N 0 1 N N N N N N 7.349 -16.768 11.583 3.929  -0.922 0.007  N12 A1A3B 18 
A1A3B N19 N2  N 0 1 N N N N N N 3.216 -16.959 14.367 0.154  2.060  0.001  N19 A1A3B 19 
A1A3B C20 C13 C 0 1 N N N N N N 3.201 -18.422 14.171 1.056  3.214  -0.009 C20 A1A3B 20 
A1A3B C21 C14 C 0 1 N N N N N N 2.244 -14.802 15.395 -2.069 1.159  0.011  C21 A1A3B 21 
A1A3B C22 C15 C 0 1 N N N N N N 2.203 -16.296 15.193 -1.178 2.252  0.001  C22 A1A3B 22 
A1A3B O23 O4  O 0 1 N N N N N N 1.324 -16.932 15.696 -1.621 3.388  -0.006 O23 A1A3B 23 
A1A3B H1  H1  H 0 1 N N N N N N 5.214 -17.868 12.873 2.723  1.420  0.000  H1  A1A3B 24 
A1A3B H2  H2  H 0 1 N N N N N N 9.015 -15.662 11.321 5.019  -1.093 1.807  H2  A1A3B 25 
A1A3B H3  H3  H 0 1 N N N N N N 7.625 -15.280 10.249 3.805  0.214  1.782  H3  A1A3B 26 
A1A3B H4  H4  H 0 1 N N N N N N 8.031 -19.250 9.553  6.312  0.954  -1.368 H4  A1A3B 27 
A1A3B H5  H5  H 0 1 N N N N N N 9.152 -18.929 10.919 6.656  -0.676 -0.700 H5  A1A3B 28 
A1A3B H6  H6  H 0 1 N N N N N N 9.784 -17.087 9.567  5.236  1.684  0.659  H6  A1A3B 29 
A1A3B H7  H7  H 0 1 N N N N N N 8.198 -17.030 8.726  6.520  0.623  1.327  H7  A1A3B 30 
A1A3B H8  H8  H 0 1 N N N N N N 6.289 -18.510 10.640 3.958  0.502  -1.564 H8  A1A3B 31 
A1A3B H9  H9  H 0 1 N N N N N N 7.295 -18.963 12.058 4.655  -1.094 -1.978 H9  A1A3B 32 
A1A3B H10 H10 H 0 1 N N N N N N 1.531 -12.446 12.037 -4.447 -0.440 -2.142 H10 A1A3B 33 
A1A3B H11 H11 H 0 1 N N N N N N 3.070 -9.609  13.546 -6.210 -1.656 0.177  H11 A1A3B 34 
A1A3B H12 H12 H 0 1 N N N N N N 4.221 -12.139 15.331 -2.376 -1.880 0.923  H12 A1A3B 35 
A1A3B H13 H13 H 0 1 N N N N N N 2.504 -12.304 15.834 -2.379 -1.893 -0.857 H13 A1A3B 36 
A1A3B H14 H14 H 0 1 N N N N N N 5.450 -12.945 13.448 -0.330 -2.479 0.032  H14 A1A3B 37 
A1A3B H15 H15 H 0 1 N N N N N N 2.337 -18.854 14.698 1.278  3.493  -1.039 H15 A1A3B 38 
A1A3B H16 H16 H 0 1 N N N N N N 3.126 -18.647 13.097 0.580  4.052  0.500  H16 A1A3B 39 
A1A3B H17 H17 H 0 1 N N N N N N 4.129 -18.855 14.572 1.982  2.956  0.505  H17 A1A3B 40 
A1A3B H18 H18 H 0 1 N N N N N N 1.494 -14.315 16.001 -3.135 1.335  0.011  H18 A1A3B 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 
A1A3B C15 C14 SING N N 1  
A1A3B C15 C16 SING N N 2  
A1A3B C14 C13 SING N N 3  
A1A3B C16 N12 SING N N 4  
A1A3B C13 N12 SING N N 5  
A1A3B N12 C11 SING N N 6  
A1A3B F10 C09 SING N N 7  
A1A3B C11 C09 DOUB Y N 8  
A1A3B C11 C17 SING Y N 9  
A1A3B O03 P02 DOUB N N 10 
A1A3B C09 C08 SING Y N 11 
A1A3B O01 P02 SING N N 12 
A1A3B C17 C18 DOUB Y N 13 
A1A3B C08 C07 DOUB Y N 14 
A1A3B P02 O04 SING N N 15 
A1A3B P02 C05 SING N N 16 
A1A3B C18 C07 SING Y N 17 
A1A3B C18 N19 SING N N 18 
A1A3B C07 C06 SING N N 19 
A1A3B C20 N19 SING N N 20 
A1A3B N19 C22 SING N N 21 
A1A3B C06 C05 SING N N 22 
A1A3B C06 C21 DOUB N N 23 
A1A3B C22 C21 SING N N 24 
A1A3B C22 O23 DOUB N N 25 
A1A3B C17 H1  SING N N 26 
A1A3B C16 H2  SING N N 27 
A1A3B C16 H3  SING N N 28 
A1A3B C14 H4  SING N N 29 
A1A3B C14 H5  SING N N 30 
A1A3B C15 H6  SING N N 31 
A1A3B C15 H7  SING N N 32 
A1A3B C13 H8  SING N N 33 
A1A3B C13 H9  SING N N 34 
A1A3B O01 H10 SING N N 35 
A1A3B O04 H11 SING N N 36 
A1A3B C05 H12 SING N N 37 
A1A3B C05 H13 SING N N 38 
A1A3B C08 H14 SING N N 39 
A1A3B C20 H15 SING N N 40 
A1A3B C20 H16 SING N N 41 
A1A3B C20 H17 SING N N 42 
A1A3B C21 H18 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 
A1A3B SMILES           ACDLabs              14.52 "O=P(O)(O)CC1=CC(=O)N(C)c2cc(c(F)cc21)N1CCCC1"                                                                                
A1A3B InChI            InChI                1.06  "InChI=1S/C15H18FN2O4P/c1-17-13-8-14(18-4-2-3-5-18)12(16)7-11(13)10(6-15(17)19)9-23(20,21)22/h6-8H,2-5,9H2,1H3,(H2,20,21,22)" 
A1A3B InChIKey         InChI                1.06  MLFCPSYHIKBWQX-UHFFFAOYSA-N                                                                                                   
A1A3B SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c(cc12)N3CCCC3"                                                                              
A1A3B SMILES           CACTVS               3.385 "CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c(cc12)N3CCCC3"                                                                              
A1A3B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2cc(c(cc2C(=CC1=O)CP(=O)(O)O)F)N3CCCC3"                                                                                  
A1A3B SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2cc(c(cc2C(=CC1=O)CP(=O)(O)O)F)N3CCCC3"                                                                                  
# 
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 
A1A3B "SYSTEMATIC NAME" ACDLabs              14.52 "{[6-fluoro-1-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid" 
A1A3B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(6-fluoranyl-1-methyl-2-oxidanylidene-7-pyrrolidin-1-yl-quinolin-4-yl)methylphosphonic 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 
A1A3B "Create component" 2024-08-23 RCSB 
A1A3B "Initial release"  2025-09-03 RCSB 
# 
