data_A1A4D
# 
_chem_comp.id                                    A1A4D 
_chem_comp.name                                  "[(7-cyclopropyl-1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-30 
_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                        293.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4D 
_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        9DEW 
_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 
A1A4D C15 C1  C 0 1 N N N N N N 49.648 16.890 52.516 -5.500 1.253  0.971  C15 A1A4D 1  
A1A4D C14 C2  C 0 1 N N N N N N 49.552 15.503 51.859 -4.810 0.512  -0.175 C14 A1A4D 2  
A1A4D C16 C3  C 0 1 N N N N N N 48.605 16.609 51.427 -5.430 1.890  -0.418 C16 A1A4D 3  
A1A4D C17 C4  C 0 1 Y N N N N N 51.209 15.498 49.980 -2.698 -0.815 -0.104 C17 A1A4D 4  
A1A4D C13 C5  C 0 1 Y N N N N N 50.504 14.755 50.906 -3.306 0.421  -0.140 C13 A1A4D 5  
A1A4D C12 C6  C 0 1 Y N N N N N 50.649 13.344 50.936 -2.547 1.584  -0.145 C12 A1A4D 6  
A1A4D C11 C7  C 0 1 Y N N N N N 51.549 12.705 50.092 -1.183 1.524  -0.115 C11 A1A4D 7  
A1A4D C10 C8  C 0 1 Y N N N N N 52.262 13.444 49.162 -0.544 0.280  -0.077 C10 A1A4D 8  
A1A4D C18 C9  C 0 1 Y N N N N N 52.086 14.848 49.121 -1.310 -0.901 -0.066 C18 A1A4D 9  
A1A4D C20 C10 C 0 1 N N N N N N 52.686 17.140 48.041 -1.475 -3.352 -0.017 C20 A1A4D 10 
A1A4D O01 O1  O 0 1 N N N N N N 54.329 15.779 46.318 1.194  -3.305 0.030  O01 A1A4D 11 
A1A4D C02 C11 C 0 1 N N N N N N 53.735 15.047 47.135 0.666  -2.206 -0.002 C02 A1A4D 12 
A1A4D C03 C12 C 0 1 N N N N N N 53.959 13.585 47.182 1.480  -1.053 -0.007 C03 A1A4D 13 
A1A4D C04 C13 C 0 1 N N N N N N 53.220 12.780 48.153 0.916  0.180  -0.043 C04 A1A4D 14 
A1A4D C05 C14 C 0 1 N N N N N N 53.470 11.252 48.129 1.773  1.419  -0.049 C05 A1A4D 15 
A1A4D P06 P1  P 0 1 N N N N N N 52.081 10.472 47.125 3.532  0.941  -0.001 P06 A1A4D 16 
A1A4D O07 O2  O 0 1 N N N N N N 51.994 11.133 45.757 3.823  0.018  -1.121 O07 A1A4D 17 
A1A4D O08 O3  O 0 1 N N N N N N 50.821 10.576 47.958 4.450  2.257  -0.139 O08 A1A4D 18 
A1A4D O09 O4  O 0 1 N N N N N N 52.598 9.057  46.952 3.852  0.208  1.396  O09 A1A4D 19 
A1A4D N19 N1  N 0 1 N N N N N N 52.850 15.655 48.104 -0.675 -2.124 -0.028 N19 A1A4D 20 
A1A4D H1  H1  H 0 1 N N N N N N 50.507 17.544 52.303 -6.467 0.877  1.304  H1  A1A4D 21 
A1A4D H2  H2  H 0 1 N N N N N N 49.332 17.029 53.560 -4.866 1.676  1.751  H2  A1A4D 22 
A1A4D H3  H3  H 0 1 N N N N N N 49.044 14.794 52.529 -5.323 -0.352 -0.597 H3  A1A4D 23 
A1A4D H4  H4  H 0 1 N N N N N N 48.713 17.067 50.433 -6.351 1.933  -0.999 H4  A1A4D 24 
A1A4D H5  H5  H 0 1 N N N N N N 47.539 16.552 51.690 -4.749 2.731  -0.552 H5  A1A4D 25 
A1A4D H6  H6  H 0 1 N N N N N N 51.080 16.569 49.924 -3.297 -1.714 -0.100 H6  A1A4D 26 
A1A4D H7  H7  H 0 1 N N N N N N 50.053 12.760 51.622 -3.040 2.545  -0.174 H7  A1A4D 27 
A1A4D H8  H8  H 0 1 N N N N N N 51.692 11.637 50.161 -0.600 2.433  -0.119 H8  A1A4D 28 
A1A4D H9  H9  H 0 1 N N N N N N 51.991 17.466 48.829 -0.812 -4.216 0.013  H9  A1A4D 29 
A1A4D H10 H10 H 0 1 N N N N N N 53.663 17.623 48.191 -2.119 -3.357 0.862  H10 A1A4D 30 
A1A4D H11 H11 H 0 1 N N N N N N 52.284 17.423 47.057 -2.087 -3.395 -0.917 H11 A1A4D 31 
A1A4D H12 H12 H 0 1 N N N N N N 54.661 13.118 46.507 2.555  -1.152 0.018  H12 A1A4D 32 
A1A4D H13 H13 H 0 1 N N N N N N 53.463 10.853 49.154 1.577  1.993  -0.954 H13 A1A4D 33 
A1A4D H14 H14 H 0 1 N N N N N N 54.441 11.037 47.659 1.539  2.027  0.825  H14 A1A4D 34 
A1A4D H15 H15 H 0 1 N N N N N N 50.159 11.054 47.473 5.400  2.077  -0.122 H15 A1A4D 35 
A1A4D H16 H16 H 0 1 N N N N N N 52.756 8.888  46.031 3.684  0.756  2.175  H16 A1A4D 36 
# 
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 
A1A4D O07 P06 DOUB N N 1  
A1A4D O01 C02 DOUB N N 2  
A1A4D O09 P06 SING N N 3  
A1A4D P06 O08 SING N N 4  
A1A4D P06 C05 SING N N 5  
A1A4D C02 C03 SING N N 6  
A1A4D C02 N19 SING N N 7  
A1A4D C03 C04 DOUB N N 8  
A1A4D C20 N19 SING N N 9  
A1A4D N19 C18 SING N N 10 
A1A4D C05 C04 SING N N 11 
A1A4D C04 C10 SING N N 12 
A1A4D C18 C10 DOUB Y N 13 
A1A4D C18 C17 SING Y N 14 
A1A4D C10 C11 SING Y N 15 
A1A4D C17 C13 DOUB Y N 16 
A1A4D C11 C12 DOUB Y N 17 
A1A4D C13 C12 SING Y N 18 
A1A4D C13 C14 SING N N 19 
A1A4D C16 C14 SING N N 20 
A1A4D C16 C15 SING N N 21 
A1A4D C14 C15 SING N N 22 
A1A4D C15 H1  SING N N 23 
A1A4D C15 H2  SING N N 24 
A1A4D C14 H3  SING N N 25 
A1A4D C16 H4  SING N N 26 
A1A4D C16 H5  SING N N 27 
A1A4D C17 H6  SING N N 28 
A1A4D C12 H7  SING N N 29 
A1A4D C11 H8  SING N N 30 
A1A4D C20 H9  SING N N 31 
A1A4D C20 H10 SING N N 32 
A1A4D C20 H11 SING N N 33 
A1A4D C03 H12 SING N N 34 
A1A4D C05 H13 SING N N 35 
A1A4D C05 H14 SING N N 36 
A1A4D O08 H15 SING N N 37 
A1A4D O09 H16 SING N N 38 
# 
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 
A1A4D SMILES           ACDLabs              14.52 "O=P(O)(O)CC1=CC(=O)N(C)c2cc(ccc21)C1CC1"                                                                           
A1A4D InChI            InChI                1.06  "InChI=1S/C14H16NO4P/c1-15-13-6-10(9-2-3-9)4-5-12(13)11(7-14(15)16)8-20(17,18)19/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19)" 
A1A4D InChIKey         InChI                1.06  KKZDZTLAWBKPDI-UHFFFAOYSA-N                                                                                         
A1A4D SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)C=C(C[P](O)(O)=O)c2ccc(cc12)C3CC3"                                                                         
A1A4D SMILES           CACTVS               3.385 "CN1C(=O)C=C(C[P](O)(O)=O)c2ccc(cc12)C3CC3"                                                                         
A1A4D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2cc(ccc2C(=CC1=O)CP(=O)(O)O)C3CC3"                                                                             
A1A4D SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2cc(ccc2C(=CC1=O)CP(=O)(O)O)C3CC3"                                                                             
# 
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 
A1A4D "SYSTEMATIC NAME" ACDLabs              14.52 "[(7-cyclopropyl-1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid" 
A1A4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(7-cyclopropyl-1-methyl-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 
A1A4D "Create component" 2024-08-30 RCSB 
A1A4D "Initial release"  2025-09-03 RCSB 
# 
