data_A1A25
# 
_chem_comp.id                                    A1A25 
_chem_comp.name                                  "{[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 H19 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                     2024-08-22 
_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                        322.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A25 
_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        9D9N 
_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 
A1A25 C03 C1  C 0 1 N N N N N N 32.500 11.914 16.803 2.035  1.040  0.053  C03 A1A25 1  
A1A25 C04 C2  C 0 1 N N N N N N 32.310 11.357 18.128 1.461  -0.184 -0.049 C04 A1A25 2  
A1A25 C05 C3  C 0 1 N N N N N N 31.751 9.945  18.244 2.311  -1.429 -0.030 C05 A1A25 3  
A1A25 O07 O1  O 0 1 N N N N N N 32.235 7.284  18.381 4.534  -0.148 -1.167 O07 A1A25 4  
A1A25 O01 O2  O 0 1 N N N N N N 33.124 13.822 15.636 1.770  3.296  0.132  O01 A1A25 5  
A1A25 C02 C4  C 0 1 N N N N N N 32.965 13.338 16.691 1.238  2.203  0.041  C02 A1A25 6  
A1A25 P06 P1  P 0 1 N N N N N N 33.005 8.624  18.318 4.066  -0.963 0.140  P06 A1A25 7  
A1A25 O08 O3  O 0 1 N N N N N N 33.808 8.658  17.007 4.237  -0.113 1.340  O08 A1A25 8  
A1A25 O09 O4  O 0 1 N N N N N N 33.951 8.855  19.507 4.961  -2.293 0.292  O09 A1A25 9  
A1A25 C10 C5  C 0 1 Y N N N N N 32.597 12.169 19.384 0.052  -0.280 -0.173 C10 A1A25 10 
A1A25 C11 C6  C 0 1 Y N N N N N 32.405 11.588 20.666 -0.577 -1.528 -0.280 C11 A1A25 11 
A1A25 C12 C7  C 0 1 Y N N N N N 32.697 12.346 21.817 -1.933 -1.598 -0.398 C12 A1A25 12 
A1A25 C13 C8  C 0 1 Y N N N N N 33.133 13.727 21.592 -2.704 -0.435 -0.414 C13 A1A25 13 
A1A25 N14 N1  N 0 1 N N N N N N 33.495 14.599 22.704 -4.088 -0.524 -0.535 N14 A1A25 14 
A1A25 C15 C9  C 0 1 N N N N N N 33.092 14.219 24.132 -4.759 0.528  0.259  C15 A1A25 15 
A1A25 C16 C10 C 0 1 N N N N N N 33.566 15.515 24.890 -6.073 -0.075 0.789  C16 A1A25 16 
A1A25 C17 C11 C 0 1 N N N N N N 33.669 16.507 24.021 -6.085 -1.532 0.274  C17 A1A25 17 
A1A25 C18 C12 C 0 1 N N N N N N 33.470 15.928 22.495 -4.587 -1.816 0.002  C18 A1A25 18 
A1A25 C19 C13 C 0 1 Y N N N N N 33.321 14.275 20.355 -2.102 0.809  -0.309 C19 A1A25 19 
A1A25 C20 C14 C 0 1 Y N N N N N 33.078 13.493 19.231 -0.722 0.898  -0.188 C20 A1A25 20 
A1A25 N21 N2  N 0 1 N N N N N N 33.284 14.095 17.856 -0.101 2.125  -0.072 N21 A1A25 21 
A1A25 C22 C15 C 0 1 N N N N N N 33.766 15.469 17.743 -0.904 3.350  -0.081 C22 A1A25 22 
A1A25 H1  H1  H 0 1 N N N N N N 32.312 11.321 15.920 3.108  1.125  0.148  H1  A1A25 23 
A1A25 H2  H2  H 0 1 N N N N N N 31.145 9.892  19.161 2.019  -2.056 0.812  H2  A1A25 24 
A1A25 H3  H3  H 0 1 N N N N N N 31.110 9.759  17.370 2.170  -1.980 -0.960 H3  A1A25 25 
A1A25 H4  H4  H 0 1 N N N N N N 32.422 6.774  17.602 4.449  -0.645 -1.992 H4  A1A25 26 
A1A25 H5  H5  H 0 1 N N N N N N 34.838 8.972  19.188 5.908  -2.121 0.387  H5  A1A25 27 
A1A25 H6  H6  H 0 1 N N N N N N 32.039 10.576 20.757 0.013  -2.433 -0.269 H6  A1A25 28 
A1A25 H7  H7  H 0 1 N N N N N N 32.605 11.932 22.810 -2.414 -2.562 -0.480 H7  A1A25 29 
A1A25 H8  H8  H 0 1 N N N N N N 32.007 14.063 24.224 -4.124 0.826  1.093  H8  A1A25 30 
A1A25 H9  H9  H 0 1 N N N N N N 33.622 13.321 24.483 -4.974 1.390  -0.373 H9  A1A25 31 
A1A25 H10 H10 H 0 1 N N N N N N 34.544 15.332 25.358 -6.085 -0.058 1.878  H10 A1A25 32 
A1A25 H11 H11 H 0 1 N N N N N N 32.832 15.778 25.665 -6.928 0.475  0.394  H11 A1A25 33 
A1A25 H12 H12 H 0 1 N N N N N N 34.663 16.970 24.110 -6.474 -2.207 1.036  H12 A1A25 34 
A1A25 H13 H13 H 0 1 N N N N N N 32.894 17.259 24.231 -6.669 -1.612 -0.643 H13 A1A25 35 
A1A25 H14 H14 H 0 1 N N N N N N 34.291 16.246 21.835 -4.473 -2.609 -0.737 H14 A1A25 36 
A1A25 H15 H15 H 0 1 N N N N N N 32.509 16.249 22.066 -4.070 -2.074 0.926  H15 A1A25 37 
A1A25 H16 H16 H 0 1 N N N N N N 33.653 15.298 20.252 -2.704 1.706  -0.323 H16 A1A25 38 
A1A25 H17 H17 H 0 1 N N N N N N 33.954 15.876 18.748 -0.248 4.216  0.012  H17 A1A25 39 
A1A25 H18 H18 H 0 1 N N N N N N 34.699 15.483 17.161 -1.459 3.414  -1.017 H18 A1A25 40 
A1A25 H19 H19 H 0 1 N N N N N N 33.008 16.083 17.235 -1.603 3.333  0.755  H19 A1A25 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 
A1A25 O01 C02 DOUB N N 1  
A1A25 C02 C03 SING N N 2  
A1A25 C02 N21 SING N N 3  
A1A25 C03 C04 DOUB N N 4  
A1A25 O08 P06 DOUB N N 5  
A1A25 C22 N21 SING N N 6  
A1A25 N21 C20 SING N N 7  
A1A25 C04 C05 SING N N 8  
A1A25 C04 C10 SING N N 9  
A1A25 C05 P06 SING N N 10 
A1A25 P06 O07 SING N N 11 
A1A25 P06 O09 SING N N 12 
A1A25 C20 C10 DOUB Y N 13 
A1A25 C20 C19 SING Y N 14 
A1A25 C10 C11 SING Y N 15 
A1A25 C19 C13 DOUB Y N 16 
A1A25 C11 C12 DOUB Y N 17 
A1A25 C13 C12 SING Y N 18 
A1A25 C13 N14 SING N N 19 
A1A25 C18 N14 SING N N 20 
A1A25 C18 C17 SING N N 21 
A1A25 N14 C15 SING N N 22 
A1A25 C17 C16 SING N N 23 
A1A25 C15 C16 SING N N 24 
A1A25 C03 H1  SING N N 25 
A1A25 C05 H2  SING N N 26 
A1A25 C05 H3  SING N N 27 
A1A25 O07 H4  SING N N 28 
A1A25 O09 H5  SING N N 29 
A1A25 C11 H6  SING N N 30 
A1A25 C12 H7  SING N N 31 
A1A25 C15 H8  SING N N 32 
A1A25 C15 H9  SING N N 33 
A1A25 C16 H10 SING N N 34 
A1A25 C16 H11 SING N N 35 
A1A25 C17 H12 SING N N 36 
A1A25 C17 H13 SING N N 37 
A1A25 C18 H14 SING N N 38 
A1A25 C18 H15 SING N N 39 
A1A25 C19 H16 SING N N 40 
A1A25 C22 H17 SING N N 41 
A1A25 C22 H18 SING N N 42 
A1A25 C22 H19 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 
A1A25 SMILES           ACDLabs              14.52 "O=P(O)(O)CC1=CC(=O)N(C)c2cc(ccc21)N1CCCC1"                                                                                        
A1A25 InChI            InChI                1.06  "InChI=1S/C15H19N2O4P/c1-16-14-9-12(17-6-2-3-7-17)4-5-13(14)11(8-15(16)18)10-22(19,20)21/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,19,20,21)" 
A1A25 InChIKey         InChI                1.06  MYCGEILGNLHVHI-UHFFFAOYSA-N                                                                                                        
A1A25 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)C=C(C[P](O)(O)=O)c2ccc(cc12)N3CCCC3"                                                                                      
A1A25 SMILES           CACTVS               3.385 "CN1C(=O)C=C(C[P](O)(O)=O)c2ccc(cc12)N3CCCC3"                                                                                      
A1A25 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2cc(ccc2C(=CC1=O)CP(=O)(O)O)N3CCCC3"                                                                                          
A1A25 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2cc(ccc2C(=CC1=O)CP(=O)(O)O)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 
A1A25 "SYSTEMATIC NAME" ACDLabs              14.52 "{[1-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid" 
A1A25 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(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 
A1A25 "Create component" 2024-08-22 RCSB 
A1A25 "Initial release"  2025-09-03 RCSB 
# 
