data_A1A4C
# 
_chem_comp.id                                    A1A4C 
_chem_comp.name                                  "{[1-(cyclopentylmethyl)-3-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                               "C21 H29 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                     2024-08-30 
_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                        404.440 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4C 
_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        9DE3 
_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 
A1A4C C10 C1  C 0 1 Y N N N N N 4.983  -14.441 13.357 1.100  1.802  0.577  C10 A1A4C 1  
A1A4C C11 C2  C 0 1 Y N N N N N 5.786  -15.365 12.700 0.127  2.713  0.288  C11 A1A4C 2  
A1A4C C12 C3  C 0 1 Y N N N N N 5.359  -16.704 12.548 -1.082 2.303  -0.277 C12 A1A4C 3  
A1A4C C14 C4  C 0 1 N N N N N N 7.374  -17.185 11.436 -2.095 4.307  0.458  C14 A1A4C 4  
A1A4C C15 C5  C 0 1 N N N N N N 7.797  -18.047 10.075 -3.527 4.347  1.033  C15 A1A4C 5  
A1A4C C16 C6  C 0 1 N N N N N N 6.669  -18.379 9.461  -4.373 3.694  -0.091 C16 A1A4C 6  
A1A4C C17 C7  C 0 1 N N N N N N 5.496  -18.193 10.535 -3.401 2.616  -0.630 C17 A1A4C 7  
A1A4C C18 C8  C 0 1 Y N N N N N 4.103  -17.090 13.073 -1.311 0.964  -0.553 C18 A1A4C 8  
A1A4C C19 C9  C 0 1 Y N N N N N 3.282  -16.161 13.735 -0.330 0.024  -0.265 C19 A1A4C 9  
A1A4C C21 C10 C 0 1 N N N N N N 1.406  -18.027 14.159 -1.802 -1.752 -1.124 C21 A1A4C 10 
A1A4C C22 C11 C 0 1 N N N N N N 1.797  -18.849 15.404 -2.845 -1.939 -0.020 C22 A1A4C 11 
A1A4C C23 C12 C 0 1 N N N N N N 0.695  -18.670 16.644 -4.217 -2.257 -0.639 C23 A1A4C 12 
A1A4C C24 C13 C 0 1 N N N N N N 0.968  -19.717 17.512 -4.628 -3.647 -0.111 C24 A1A4C 13 
A1A4C C25 C14 C 0 1 N N N N N N 1.568  -20.888 16.581 -3.829 -3.803 1.208  C25 A1A4C 14 
A1A4C C26 C15 C 0 1 N N N N N N 1.759  -20.206 15.136 -2.470 -3.146 0.863  C26 A1A4C 15 
A1A4C C27 C16 C 0 1 N N N N N N 1.090  -15.587 14.985 0.419  -2.219 -0.249 C27 A1A4C 16 
A1A4C C01 C17 C 0 1 N N N N N N 0.655  -13.168 15.869 2.696  -2.862 0.632  C01 A1A4C 17 
A1A4C C02 C18 C 0 1 N N N N N N 1.555  -14.181 15.143 1.647  -1.826 0.322  C02 A1A4C 18 
A1A4C C03 C19 C 0 1 N N N N N N 2.858  -13.789 14.605 1.889  -0.519 0.592  C03 A1A4C 19 
A1A4C C04 C20 C 0 1 N N N N N N 3.351  -12.350 14.742 3.201  -0.097 1.202  C04 A1A4C 20 
A1A4C P05 P1  P 0 1 N N N N N N 2.814  -11.361 13.233 4.360  0.379  -0.122 P05 A1A4C 21 
A1A4C O06 O1  O 0 1 N N N N N N 3.850  -11.590 12.127 4.533  -0.754 -1.058 O06 A1A4C 22 
A1A4C O07 O2  O 0 1 N N N N N N 2.676  -9.912  13.584 3.773  1.648  -0.920 O07 A1A4C 23 
A1A4C O08 O3  O 0 1 N N N N N N 1.456  -11.907 12.765 5.784  0.763  0.524  O08 A1A4C 24 
A1A4C C09 C21 C 0 1 Y N N N N N 3.730  -14.827 13.878 0.888  0.444  0.305  C09 A1A4C 25 
A1A4C N13 N1  N 0 1 N N N N N N 6.201  -17.703 11.853 -2.065 3.246  -0.565 N13 A1A4C 26 
A1A4C N20 N2  N 0 1 N N N N N N 1.919  -16.579 14.301 -0.536 -1.314 -0.531 N20 A1A4C 27 
A1A4C O28 O4  O 0 1 N N N N N N 0.022  -15.900 15.428 0.218  -3.398 -0.487 O28 A1A4C 28 
A1A4C H1  H1  H 0 1 N N N N N N 5.320  -13.421 13.470 2.034  2.128  1.010  H1  A1A4C 29 
A1A4C H2  H2  H 0 1 N N N N N N 6.742  -15.058 12.303 0.292  3.759  0.499  H2  A1A4C 30 
A1A4C H3  H3  H 0 1 N N N N N N 8.142  -17.300 12.215 -1.852 5.267  0.003  H3  A1A4C 31 
A1A4C H4  H4  H 0 1 N N N N N N 7.256  -16.119 11.192 -1.381 4.080  1.249  H4  A1A4C 32 
A1A4C H5  H5  H 0 1 N N N N N N 8.353  -18.952 10.359 -3.590 3.762  1.951  H5  A1A4C 33 
A1A4C H6  H6  H 0 1 N N N N N N 8.419  -17.427 9.413  -3.843 5.375  1.210  H6  A1A4C 34 
A1A4C H7  H7  H 0 1 N N N N N N 6.500  -17.722 8.595  -5.277 3.238  0.314  H7  A1A4C 35 
A1A4C H8  H8  H 0 1 N N N N N N 6.713  -19.425 9.124  -4.619 4.420  -0.867 H8  A1A4C 36 
A1A4C H9  H9  H 0 1 N N N N N N 4.771  -17.443 10.186 -3.432 1.727  0.001  H9  A1A4C 37 
A1A4C H10 H10 H 0 1 N N N N N N 4.980  -19.149 10.709 -3.650 2.359  -1.660 H10 A1A4C 38 
A1A4C H11 H11 H 0 1 N N N N N N 3.771  -18.112 12.964 -2.248 0.652  -0.990 H11 A1A4C 39 
A1A4C H12 H12 H 0 1 N N N N N N 0.311  -18.017 14.058 -1.652 -2.698 -1.645 H12 A1A4C 40 
A1A4C H13 H13 H 0 1 N N N N N N 1.853  -18.486 13.265 -2.152 -1.000 -1.831 H13 A1A4C 41 
A1A4C H14 H14 H 0 1 N N N N N N 2.783  -18.525 15.770 -2.910 -1.036 0.588  H14 A1A4C 42 
A1A4C H15 H15 H 0 1 N N N N N N 0.832  -17.702 17.148 -4.948 -1.509 -0.331 H15 A1A4C 43 
A1A4C H16 H16 H 0 1 N N N N N N -0.334 -18.741 16.262 -4.140 -2.279 -1.726 H16 A1A4C 44 
A1A4C H17 H17 H 0 1 N N N N N N 0.048  -20.054 18.012 -5.699 -3.679 0.086  H17 A1A4C 45 
A1A4C H18 H18 H 0 1 N N N N N N 1.705  -19.409 18.269 -4.348 -4.423 -0.822 H18 A1A4C 46 
A1A4C H19 H19 H 0 1 N N N N N N 0.867  -21.733 16.521 -4.321 -3.270 2.022  H19 A1A4C 47 
A1A4C H20 H20 H 0 1 N N N N N N 2.533  -21.240 16.974 -3.701 -4.855 1.459  H20 A1A4C 48 
A1A4C H21 H21 H 0 1 N N N N N N 0.914  -20.450 14.475 -1.839 -3.842 0.310  H21 A1A4C 49 
A1A4C H22 H22 H 0 1 N N N N N N 2.698  -20.538 14.669 -1.966 -2.813 1.771  H22 A1A4C 50 
A1A4C H23 H23 H 0 1 N N N N N N -0.272 -13.665 16.191 2.297  -3.856 0.427  H23 A1A4C 51 
A1A4C H24 H24 H 0 1 N N N N N N 1.184  -12.772 16.749 3.574  -2.688 0.010  H24 A1A4C 52 
A1A4C H25 H25 H 0 1 N N N N N N 0.409  -12.341 15.187 2.976  -2.793 1.683  H25 A1A4C 53 
A1A4C H26 H26 H 0 1 N N N N N N 4.449  -12.343 14.814 3.037  0.753  1.864  H26 A1A4C 54 
A1A4C H27 H27 H 0 1 N N N N N N 2.921  -11.899 15.649 3.621  -0.926 1.771  H27 A1A4C 55 
A1A4C H28 H28 H 0 1 N N N N N N 3.267  -9.398  13.046 3.634  2.430  -0.367 H28 A1A4C 56 
A1A4C H29 H29 H 0 1 N N N N N N 1.544  -12.270 11.892 6.452  1.027  -0.124 H29 A1A4C 57 
# 
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 
A1A4C C16 C15 SING N N 1  
A1A4C C16 C17 SING N N 2  
A1A4C C15 C14 SING N N 3  
A1A4C C17 N13 SING N N 4  
A1A4C C14 N13 SING N N 5  
A1A4C N13 C12 SING N N 6  
A1A4C O06 P05 DOUB N N 7  
A1A4C C12 C11 DOUB Y N 8  
A1A4C C12 C18 SING Y N 9  
A1A4C C11 C10 SING Y N 10 
A1A4C O08 P05 SING N N 11 
A1A4C C18 C19 DOUB Y N 12 
A1A4C P05 O07 SING N N 13 
A1A4C P05 C04 SING N N 14 
A1A4C C10 C09 DOUB Y N 15 
A1A4C C19 C09 SING Y N 16 
A1A4C C19 N20 SING N N 17 
A1A4C C09 C03 SING N N 18 
A1A4C C21 N20 SING N N 19 
A1A4C C21 C22 SING N N 20 
A1A4C N20 C27 SING N N 21 
A1A4C C03 C04 SING N N 22 
A1A4C C03 C02 DOUB N N 23 
A1A4C C27 C02 SING N N 24 
A1A4C C27 O28 DOUB N N 25 
A1A4C C26 C22 SING N N 26 
A1A4C C26 C25 SING N N 27 
A1A4C C02 C01 SING N N 28 
A1A4C C22 C23 SING N N 29 
A1A4C C25 C24 SING N N 30 
A1A4C C23 C24 SING N N 31 
A1A4C C10 H1  SING N N 32 
A1A4C C11 H2  SING N N 33 
A1A4C C14 H3  SING N N 34 
A1A4C C14 H4  SING N N 35 
A1A4C C15 H5  SING N N 36 
A1A4C C15 H6  SING N N 37 
A1A4C C16 H7  SING N N 38 
A1A4C C16 H8  SING N N 39 
A1A4C C17 H9  SING N N 40 
A1A4C C17 H10 SING N N 41 
A1A4C C18 H11 SING N N 42 
A1A4C C21 H12 SING N N 43 
A1A4C C21 H13 SING N N 44 
A1A4C C22 H14 SING N N 45 
A1A4C C23 H15 SING N N 46 
A1A4C C23 H16 SING N N 47 
A1A4C C24 H17 SING N N 48 
A1A4C C24 H18 SING N N 49 
A1A4C C25 H19 SING N N 50 
A1A4C C25 H20 SING N N 51 
A1A4C C26 H21 SING N N 52 
A1A4C C26 H22 SING N N 53 
A1A4C C01 H23 SING N N 54 
A1A4C C01 H24 SING N N 55 
A1A4C C01 H25 SING N N 56 
A1A4C C04 H26 SING N N 57 
A1A4C C04 H27 SING N N 58 
A1A4C O07 H28 SING N N 59 
A1A4C O08 H29 SING N N 60 
# 
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 
A1A4C SMILES           ACDLabs              14.52 "O=P(O)(O)CC=1c2ccc(cc2N(CC2CCCC2)C(=O)C=1C)N1CCCC1"                                                                                                           
A1A4C InChI            InChI                1.06  "InChI=1S/C21H29N2O4P/c1-15-19(14-28(25,26)27)18-9-8-17(22-10-4-5-11-22)12-20(18)23(21(15)24)13-16-6-2-3-7-16/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H2,25,26,27)" 
A1A4C InChIKey         InChI                1.06  BDTXVWMOHGBEPP-UHFFFAOYSA-N                                                                                                                                    
A1A4C SMILES_CANONICAL CACTVS               3.385 "CC1=C(C[P](O)(O)=O)c2ccc(cc2N(CC3CCCC3)C1=O)N4CCCC4"                                                                                                          
A1A4C SMILES           CACTVS               3.385 "CC1=C(C[P](O)(O)=O)c2ccc(cc2N(CC3CCCC3)C1=O)N4CCCC4"                                                                                                          
A1A4C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(c2ccc(cc2N(C1=O)CC3CCCC3)N4CCCC4)CP(=O)(O)O"                                                                                                            
A1A4C SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(c2ccc(cc2N(C1=O)CC3CCCC3)N4CCCC4)CP(=O)(O)O"                                                                                                            
# 
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 
A1A4C "SYSTEMATIC NAME" ACDLabs              14.52 "{[1-(cyclopentylmethyl)-3-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid" 
A1A4C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[1-(cyclopentylmethyl)-3-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 
A1A4C "Create component" 2024-08-30 RCSB 
A1A4C "Initial release"  2025-09-03 RCSB 
# 
