data_A1L44
# 
_chem_comp.id                                    A1L44 
_chem_comp.name                                  "[(1~{S})-4-[3-(4-methylphenyl)propyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-22 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        391.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L44 
_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        9JZD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L44 N1  N1  N 0 1 N N N N N N 8.736  -17.094 16.308 1.102  -2.208 -0.142 N1  A1L44 1  
A1L44 C4  C1  C 0 1 Y N N N N N 13.957 -17.541 17.779 -5.187 3.793  -0.425 C4  A1L44 2  
A1L44 C5  C2  C 0 1 Y N N N N N 13.990 -18.474 16.729 -5.044 3.448  0.906  C5  A1L44 3  
A1L44 C6  C3  C 0 1 Y N N N N N 13.345 -18.161 15.514 -4.393 2.279  1.252  C6  A1L44 4  
A1L44 C7  C4  C 0 1 N N S N N N 12.004 -16.549 14.063 -3.175 0.179  0.643  C7  A1L44 5  
A1L44 C8  C5  C 0 1 N N N N N N 11.144 -17.689 13.546 -1.892 0.047  -0.181 C8  A1L44 6  
A1L44 C10 C6  C 0 1 N N N N N N 9.137  -17.189 15.013 0.228  -1.218 -0.413 C10 A1L44 7  
A1L44 C13 C7  C 0 1 N N N N N N 10.262 -17.933 19.870 4.665  -1.253 -1.017 C13 A1L44 8  
A1L44 C15 C8  C 0 1 Y N N N N N 9.626  -20.219 20.834 6.421  -0.503 0.601  C15 A1L44 9  
A1L44 C17 C9  C 0 1 Y N N N N N 10.717 -22.237 20.068 7.284  1.730  0.561  C17 A1L44 10 
A1L44 C20 C10 C 0 1 N N N N N N 10.927 -23.724 20.078 8.207  2.783  1.117  C20 A1L44 11 
A1L44 O5  O1  O 0 1 N N N N N N 13.586 -14.469 13.049 -5.664 -1.043 1.073  O5  A1L44 12 
A1L44 P1  P1  P 0 1 N N N N N N 13.155 -15.894 12.743 -4.263 -1.245 0.306  P1  A1L44 13 
A1L44 O4  O2  O 0 1 N N N N N N 14.408 -16.692 12.407 -4.529 -1.354 -1.278 O4  A1L44 14 
A1L44 O3  O3  O 0 1 N N N N N N 12.247 -15.733 11.532 -3.613 -2.486 0.784  O3  A1L44 15 
A1L44 C1  C11 C 0 1 Y N N N N N 12.708 -16.906 15.352 -3.885 1.454  0.266  C1  A1L44 16 
A1L44 C3  C12 C 0 1 Y N N N N N 13.301 -16.298 17.623 -4.683 2.964  -1.411 C3  A1L44 17 
A1L44 C2  C13 C 0 1 Y N N N N N 12.662 -15.998 16.404 -4.027 1.798  -1.065 C2  A1L44 18 
A1L44 C9  C14 C 0 1 N N N N N N 10.154 -18.238 14.564 -1.095 -1.165 0.307  C9  A1L44 19 
A1L44 O2  O4  O 0 1 N N N N N N 8.641  -16.469 14.172 0.506  -0.371 -1.235 O2  A1L44 20 
A1L44 O1  O5  O 0 1 N N N N N N 7.827  -16.046 16.522 0.778  -3.197 0.818  O1  A1L44 21 
A1L44 C11 C15 C 0 1 N N N N N N 9.023  -17.969 17.480 2.386  -2.263 -0.846 C11 A1L44 22 
A1L44 C12 C16 C 0 1 N N N N N N 10.144 -17.421 18.392 3.324  -1.195 -0.282 C12 A1L44 23 
A1L44 C14 C17 C 0 1 Y N N N N N 10.427 -19.451 19.978 5.589  -0.201 -0.460 C14 A1L44 24 
A1L44 C19 C18 C 0 1 Y N N N N N 11.372 -20.103 19.191 5.605  1.067  -1.012 C19 A1L44 25 
A1L44 C18 C19 C 0 1 Y N N N N N 11.509 -21.480 19.231 6.452  2.032  -0.502 C18 A1L44 26 
A1L44 C16 C20 C 0 1 Y N N N N N 9.770  -21.609 20.875 7.268  0.463  1.112  C16 A1L44 27 
A1L44 H1  H1  H 0 1 N N N N N N 14.439 -17.776 18.717 -5.695 4.707  -0.695 H1  A1L44 28 
A1L44 H2  H2  H 0 1 N N N N N N 14.502 -19.417 16.850 -5.441 4.093  1.676  H2  A1L44 29 
A1L44 H3  H3  H 0 1 N N N N N N 13.337 -18.879 14.707 -4.282 2.009  2.292  H3  A1L44 30 
A1L44 H4  H4  H 0 1 N N N N N N 11.334 -15.703 14.276 -2.924 0.202  1.703  H4  A1L44 31 
A1L44 H5  H5  H 0 1 N N N N N N 10.578 -17.326 12.676 -2.148 -0.086 -1.232 H5  A1L44 32 
A1L44 H6  H6  H 0 1 N N N N N N 11.809 -18.508 13.235 -1.291 0.948  -0.065 H6  A1L44 33 
A1L44 H7  H7  H 0 1 N N N N N N 11.136 -17.454 20.336 5.112  -2.238 -0.880 H7  A1L44 34 
A1L44 H8  H8  H 0 1 N N N N N N 9.351  -17.642 20.413 4.504  -1.071 -2.079 H8  A1L44 35 
A1L44 H9  H9  H 0 1 N N N N N N 8.895  -19.735 21.464 6.406  -1.492 1.035  H9  A1L44 36 
A1L44 H10 H10 H 0 1 N N N N N N 11.683 -23.983 20.834 9.163  2.742  0.593  H10 A1L44 37 
A1L44 H11 H11 H 0 1 N N N N N N 9.979  -24.226 20.320 7.760  3.768  0.981  H11 A1L44 38 
A1L44 H12 H12 H 0 1 N N N N N N 11.273 -24.052 19.087 8.368  2.601  2.180  H12 A1L44 39 
A1L44 H13 H13 H 0 1 N N N N N N 13.187 -13.876 12.423 -6.293 -1.764 0.939  H13 A1L44 40 
A1L44 H14 H14 H 0 1 N N N N N N 14.388 -16.943 11.491 -5.023 -0.609 -1.646 H14 A1L44 41 
A1L44 H15 H15 H 0 1 N N N N N N 13.290 -15.584 18.433 -4.799 3.231  -2.451 H15 A1L44 42 
A1L44 H16 H16 H 0 1 N N N N N N 12.136 -15.062 16.286 -3.630 1.153  -1.835 H16 A1L44 43 
A1L44 H17 H17 H 0 1 N N N N N N 9.614  -19.083 14.111 -0.922 -1.077 1.380  H17 A1L44 44 
A1L44 H18 H18 H 0 1 N N N N N N 10.711 -18.589 15.445 -1.657 -2.076 0.102  H18 A1L44 45 
A1L44 H19 H19 H 0 1 N N N N N N 7.636  -15.618 15.696 -0.089 -3.076 1.229  H19 A1L44 46 
A1L44 H20 H20 H 0 1 N N N N N N 8.104  -18.066 18.076 2.833  -3.248 -0.710 H20 A1L44 47 
A1L44 H21 H21 H 0 1 N N N N N N 9.327  -18.959 17.110 2.226  -2.081 -1.909 H21 A1L44 48 
A1L44 H22 H22 H 0 1 N N N N N N 11.099 -17.651 17.897 3.484  -1.377 0.781  H22 A1L44 49 
A1L44 H23 H23 H 0 1 N N N N N N 10.010 -16.330 18.442 2.877  -0.210 -0.418 H23 A1L44 50 
A1L44 H24 H24 H 0 1 N N N N N N 12.009 -19.525 18.538 4.955  1.303  -1.842 H24 A1L44 51 
A1L44 H25 H25 H 0 1 N N N N N N 12.241 -21.965 18.602 6.465  3.022  -0.933 H25 A1L44 52 
A1L44 H26 H26 H 0 1 N N N N N N 9.147  -22.197 21.533 7.916  0.228  1.944  H26 A1L44 53 
# 
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 
A1L44 O3  P1  DOUB N N 1  
A1L44 O4  P1  SING N N 2  
A1L44 P1  O5  SING N N 3  
A1L44 P1  C7  SING N N 4  
A1L44 C8  C7  SING N N 5  
A1L44 C8  C9  SING N N 6  
A1L44 C7  C1  SING N N 7  
A1L44 O2  C10 DOUB N N 8  
A1L44 C9  C10 SING N N 9  
A1L44 C10 N1  SING N N 10 
A1L44 C1  C6  DOUB Y N 11 
A1L44 C1  C2  SING Y N 12 
A1L44 C6  C5  SING Y N 13 
A1L44 N1  O1  SING N N 14 
A1L44 N1  C11 SING N N 15 
A1L44 C2  C3  DOUB Y N 16 
A1L44 C5  C4  DOUB Y N 17 
A1L44 C11 C12 SING N N 18 
A1L44 C3  C4  SING Y N 19 
A1L44 C12 C13 SING N N 20 
A1L44 C19 C18 DOUB Y N 21 
A1L44 C19 C14 SING Y N 22 
A1L44 C18 C17 SING Y N 23 
A1L44 C13 C14 SING N N 24 
A1L44 C14 C15 DOUB Y N 25 
A1L44 C17 C20 SING N N 26 
A1L44 C17 C16 DOUB Y N 27 
A1L44 C15 C16 SING Y N 28 
A1L44 C4  H1  SING N N 29 
A1L44 C5  H2  SING N N 30 
A1L44 C6  H3  SING N N 31 
A1L44 C7  H4  SING N N 32 
A1L44 C8  H5  SING N N 33 
A1L44 C8  H6  SING N N 34 
A1L44 C13 H7  SING N N 35 
A1L44 C13 H8  SING N N 36 
A1L44 C15 H9  SING N N 37 
A1L44 C20 H10 SING N N 38 
A1L44 C20 H11 SING N N 39 
A1L44 C20 H12 SING N N 40 
A1L44 O5  H13 SING N N 41 
A1L44 O4  H14 SING N N 42 
A1L44 C3  H15 SING N N 43 
A1L44 C2  H16 SING N N 44 
A1L44 C9  H17 SING N N 45 
A1L44 C9  H18 SING N N 46 
A1L44 O1  H19 SING N N 47 
A1L44 C11 H20 SING N N 48 
A1L44 C11 H21 SING N N 49 
A1L44 C12 H22 SING N N 50 
A1L44 C12 H23 SING N N 51 
A1L44 C19 H24 SING N N 52 
A1L44 C18 H25 SING N N 53 
A1L44 C16 H26 SING N N 54 
# 
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 
A1L44 InChI            InChI                1.06  "InChI=1S/C20H26NO5P/c1-16-9-11-17(12-10-16)6-5-15-21(23)20(22)14-13-19(27(24,25)26)18-7-3-2-4-8-18/h2-4,7-12,19,23H,5-6,13-15H2,1H3,(H2,24,25,26)/t19-/m0/s1" 
A1L44 InChIKey         InChI                1.06  AUSLCTOGLASKDK-IBGZPJMESA-N                                                                                                                                    
A1L44 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(CCCN(O)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O)cc1"                                                                                                         
A1L44 SMILES           CACTVS               3.385 "Cc1ccc(CCCN(O)C(=O)CC[CH](c2ccccc2)[P](O)(O)=O)cc1"                                                                                                           
A1L44 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)CCCN(C(=O)CC[C@@H](c2ccccc2)P(=O)(O)O)O"                                                                                                           
A1L44 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)CCCN(C(=O)CCC(c2ccccc2)P(=O)(O)O)O"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L44 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(1~{S})-4-[3-(4-methylphenyl)propyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic 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 
A1L44 "Create component" 2024-10-22 PDBJ 
A1L44 "Initial release"  2025-10-22 RCSB 
# 
