data_A1A18
# 
_chem_comp.id                                    A1A18 
_chem_comp.name                                  "{[6-fluoro-1-methyl-7-(morpholin-4-yl)-2-oxo-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 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-15 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        356.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A18 
_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        9D2U 
_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 
A1A18 C15 C1  C 0 1 N N N N N N 22.710 12.526 6.427  4.233  -0.010 -1.209 C15 A1A18 1  
A1A18 C17 C2  C 0 1 Y N N N N N 20.848 16.690 6.543  0.317  0.893  0.016  C17 A1A18 2  
A1A18 C20 C3  C 0 1 N N N N N N 19.184 18.783 7.848  -2.443 1.135  0.026  C20 A1A18 3  
A1A18 C21 C4  C 0 1 N N N N N N 19.118 18.518 6.396  -1.607 2.270  0.027  C21 A1A18 4  
A1A18 O01 O1  O 0 1 N N N N N N 19.445 15.669 10.620 -4.871 -0.027 -1.351 O01 A1A18 5  
A1A18 P02 P1  P 0 1 N N N N N N 18.992 17.048 10.891 -4.544 -0.797 0.025  P02 A1A18 6  
A1A18 C03 C5  C 0 1 N N N N N N 20.182 18.232 10.108 -2.800 -1.325 0.026  C03 A1A18 7  
A1A18 C04 C6  C 0 1 N N N N N N 20.136 17.986 8.594  -1.907 -0.111 0.026  C04 A1A18 8  
A1A18 C05 C7  C 0 1 Y N N N N N 20.980 16.910 7.949  -0.496 -0.257 0.015  C05 A1A18 9  
A1A18 C06 C8  C 0 1 Y N N N N N 21.847 16.101 8.722  0.093  -1.529 0.003  C06 A1A18 10 
A1A18 C07 C9  C 0 1 Y N N N N N 22.620 15.127 8.046  1.453  -1.648 -0.009 C07 A1A18 11 
A1A18 F08 F1  F 0 1 N N N N N N 23.413 14.316 8.778  2.018  -2.875 -0.021 F08 A1A18 12 
A1A18 C09 C10 C 0 1 Y N N N N N 22.466 14.899 6.668  2.264  -0.510 -0.008 C09 A1A18 13 
A1A18 N10 N1  N 0 1 N N N N N N 23.260 13.816 6.051  3.650  -0.648 -0.020 N10 A1A18 14 
A1A18 C11 C11 C 0 1 N N N N N N 23.468 13.944 4.658  4.245  -0.102 1.209  C11 A1A18 15 
A1A18 C12 C12 C 0 1 N N N N N N 24.490 12.885 4.235  5.759  -0.328 1.181  C12 A1A18 16 
A1A18 O13 O2  O 0 1 N N N N N N 23.954 11.582 4.578  6.304  0.272  0.003  O13 A1A18 17 
A1A18 C14 C13 C 0 1 N N N N N N 23.699 11.451 5.984  5.747  -0.236 -1.213 C14 A1A18 18 
A1A18 C16 C14 C 0 1 Y N N N N N 21.626 15.703 5.895  1.699  0.755  0.005  C16 A1A18 19 
A1A18 N18 N2  N 0 1 N N N N N N 19.901 17.504 5.773  -0.266 2.144  0.022  N18 A1A18 20 
A1A18 C19 C15 C 0 1 N N N N N N 19.793 17.250 4.302  0.578  3.341  0.023  C19 A1A18 21 
A1A18 O22 O3  O 0 1 N N N N N N 18.359 19.143 5.733  -2.105 3.383  0.026  O22 A1A18 22 
A1A18 O23 O4  O 0 1 N N N N N N 17.581 17.415 10.405 -4.785 0.112  1.168  O23 A1A18 23 
A1A18 O24 O5  O 0 1 N N N N N N 19.049 17.328 12.376 -5.497 -2.088 0.157  O24 A1A18 24 
A1A18 H1  H1  H 0 1 N N N N N N 21.742 12.372 5.928  3.797  -0.447 -2.107 H1  A1A18 25 
A1A18 H2  H2  H 0 1 N N N N N N 22.572 12.481 7.517  4.025  1.060  -1.187 H2  A1A18 26 
A1A18 H3  H3  H 0 1 N N N N N N 18.561 19.525 8.324  -3.516 1.258  0.026  H3  A1A18 27 
A1A18 H4  H4  H 0 1 N N N N N N 18.760 15.194 10.163 -4.735 -0.564 -2.143 H4  A1A18 28 
A1A18 H5  H5  H 0 1 N N N N N N 21.198 18.052 10.488 -2.601 -1.922 0.916  H5  A1A18 29 
A1A18 H6  H6  H 0 1 N N N N N N 19.885 19.267 10.331 -2.601 -1.922 -0.864 H6  A1A18 30 
A1A18 H7  H7  H 0 1 N N N N N N 21.916 16.223 9.793  -0.527 -2.413 0.003  H7  A1A18 31 
A1A18 H8  H8  H 0 1 N N N N N N 23.854 14.948 4.429  4.037  0.966  1.270  H8  A1A18 32 
A1A18 H9  H9  H 0 1 N N N N N N 22.521 13.784 4.122  3.817  -0.606 2.076  H9  A1A18 33 
A1A18 H10 H10 H 0 1 N N N N N N 25.439 13.050 4.766  6.211  0.125  2.063  H10 A1A18 34 
A1A18 H11 H11 H 0 1 N N N N N N 24.661 12.944 3.150  5.967  -1.398 1.173  H11 A1A18 35 
A1A18 H12 H12 H 0 1 N N N N N N 23.275 10.457 6.188  5.955  -1.303 -1.291 H12 A1A18 36 
A1A18 H13 H13 H 0 1 N N N N N N 24.641 11.569 6.540  6.192  0.285  -2.062 H13 A1A18 37 
A1A18 H14 H14 H 0 1 N N N N N N 21.572 15.574 4.824  2.331  1.631  0.005  H14 A1A18 38 
A1A18 H15 H15 H 0 1 N N N N N N 20.474 16.434 4.019  -0.053 4.230  0.028  H15 A1A18 39 
A1A18 H16 H16 H 0 1 N N N N N N 18.759 16.968 4.054  1.210  3.339  0.911  H16 A1A18 40 
A1A18 H17 H17 H 0 1 N N N N N N 20.066 18.162 3.751  1.204  3.345  -0.869 H17 A1A18 41 
A1A18 H18 H18 H 0 1 N N N N N N 18.209 17.663 12.668 -6.441 -1.881 0.163  H18 A1A18 42 
# 
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 
A1A18 C12 O13 SING N N 1  
A1A18 C12 C11 SING N N 2  
A1A18 C19 N18 SING N N 3  
A1A18 O13 C14 SING N N 4  
A1A18 C11 N10 SING N N 5  
A1A18 O22 C21 DOUB N N 6  
A1A18 N18 C21 SING N N 7  
A1A18 N18 C17 SING N N 8  
A1A18 C16 C17 DOUB Y N 9  
A1A18 C16 C09 SING Y N 10 
A1A18 C14 C15 SING N N 11 
A1A18 N10 C15 SING N N 12 
A1A18 N10 C09 SING N N 13 
A1A18 C21 C20 SING N N 14 
A1A18 C17 C05 SING Y N 15 
A1A18 C09 C07 DOUB Y N 16 
A1A18 C20 C04 DOUB N N 17 
A1A18 C05 C04 SING N N 18 
A1A18 C05 C06 DOUB Y N 19 
A1A18 C07 C06 SING Y N 20 
A1A18 C07 F08 SING N N 21 
A1A18 C04 C03 SING N N 22 
A1A18 C03 P02 SING N N 23 
A1A18 O23 P02 DOUB N N 24 
A1A18 O01 P02 SING N N 25 
A1A18 P02 O24 SING N N 26 
A1A18 C15 H1  SING N N 27 
A1A18 C15 H2  SING N N 28 
A1A18 C20 H3  SING N N 29 
A1A18 O01 H4  SING N N 30 
A1A18 C03 H5  SING N N 31 
A1A18 C03 H6  SING N N 32 
A1A18 C06 H7  SING N N 33 
A1A18 C11 H8  SING N N 34 
A1A18 C11 H9  SING N N 35 
A1A18 C12 H10 SING N N 36 
A1A18 C12 H11 SING N N 37 
A1A18 C14 H12 SING N N 38 
A1A18 C14 H13 SING N N 39 
A1A18 C16 H14 SING N N 40 
A1A18 C19 H15 SING N N 41 
A1A18 C19 H16 SING N N 42 
A1A18 C19 H17 SING N N 43 
A1A18 O24 H18 SING N N 44 
# 
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 
A1A18 SMILES           ACDLabs              12.01 "O=P(O)(O)CC1=CC(=O)N(C)c2cc(c(F)cc21)N1CCOCC1"                                                                                  
A1A18 InChI            InChI                1.06  "InChI=1S/C15H18FN2O5P/c1-17-13-8-14(18-2-4-23-5-3-18)12(16)7-11(13)10(6-15(17)19)9-24(20,21)22/h6-8H,2-5,9H2,1H3,(H2,20,21,22)" 
A1A18 InChIKey         InChI                1.06  VZPBNFNEPRZCKJ-UHFFFAOYSA-N                                                                                                      
A1A18 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c(cc12)N3CCOCC3"                                                                                
A1A18 SMILES           CACTVS               3.385 "CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c(cc12)N3CCOCC3"                                                                                
A1A18 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2cc(c(cc2C(=CC1=O)CP(=O)(O)O)F)N3CCOCC3"                                                                                    
A1A18 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2cc(c(cc2C(=CC1=O)CP(=O)(O)O)F)N3CCOCC3"                                                                                    
# 
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 
A1A18 "SYSTEMATIC NAME" ACDLabs              12.01 "{[6-fluoro-1-methyl-7-(morpholin-4-yl)-2-oxo-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid" 
A1A18 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(6-fluoranyl-1-methyl-7-morpholin-4-yl-2-oxidanylidene-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 
A1A18 "Create component" 2024-08-15 RCSB 
A1A18 "Initial release"  2025-10-29 RCSB 
# 
