data_A1L45
# 
_chem_comp.id                                    A1L45 
_chem_comp.name                                  "[(1~{S})-4-[3-(4-methoxyphenyl)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 O6 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                        407.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L45 
_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        9JZE 
_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 
A1L45 N1  N1  N 0 1 N N N N N N 8.609  -16.771 16.298 0.414  -2.644 0.704  N1  A1L45 1  
A1L45 C4  C1  C 0 1 Y N N N N N 13.961 -17.701 17.630 -3.320 2.456  2.994  C4  A1L45 2  
A1L45 C5  C2  C 0 1 Y N N N N N 14.052 -18.578 16.522 -4.247 1.440  3.130  C5  A1L45 3  
A1L45 C6  C3  C 0 1 Y N N N N N 13.408 -18.232 15.308 -4.433 0.533  2.103  C6  A1L45 4  
A1L45 C7  C4  C 0 1 N N S N N N 11.933 -16.626 14.028 -3.894 -0.347 -0.177 C7  A1L45 5  
A1L45 C8  C5  C 0 1 N N N N N N 11.039 -17.784 13.573 -2.533 -0.806 -0.705 C8  A1L45 6  
A1L45 C10 C6  C 0 1 N N N N N N 9.027  -17.013 15.005 -0.417 -1.946 -0.094 C10 A1L45 7  
A1L45 C13 C7  C 0 1 N N N N N N 9.825  -17.750 20.005 4.056  -2.116 -0.206 C13 A1L45 8  
A1L45 C15 C8  C 0 1 Y N N N N N 9.770  -20.094 20.937 5.660  -0.607 0.982  C15 A1L45 9  
A1L45 C17 C9  C 0 1 Y N N N N N 11.065 -21.915 20.025 6.558  1.345  -0.078 C17 A1L45 10 
A1L45 C20 C10 C 0 1 N N N N N N 11.969 -23.826 21.240 7.397  3.260  -1.212 C20 A1L45 11 
A1L45 O2  O1  O 0 1 N N N N N N 8.590  -16.359 14.063 -0.052 -1.602 -1.199 O2  A1L45 12 
A1L45 C9  C11 C 0 1 N N N N N N 9.996  -18.170 14.647 -1.802 -1.592 0.385  C9  A1L45 13 
A1L45 C1  C12 C 0 1 Y N N N N N 12.678 -17.009 15.245 -3.691 0.642  0.942  C1  A1L45 14 
A1L45 C2  C13 C 0 1 Y N N N N N 12.593 -16.154 16.363 -2.764 1.658  0.807  C2  A1L45 15 
A1L45 C3  C14 C 0 1 Y N N N N N 13.240 -16.492 17.568 -2.582 2.568  1.831  C3  A1L45 16 
A1L45 P1  P1  P 0 1 N N N N N N 13.046 -15.858 12.732 -4.834 0.443  -1.524 P1  A1L45 17 
A1L45 O4  O2  O 0 1 N N N N N N 14.202 -16.757 12.360 -5.004 -0.597 -2.741 O4  A1L45 18 
A1L45 O3  O3  O 0 1 N N N N N N 12.266 -15.516 11.496 -6.170 0.842  -1.026 O3  A1L45 19 
A1L45 O5  O4  O 0 1 N N N N N N 13.528 -14.550 13.286 -4.042 1.747  -2.038 O5  A1L45 20 
A1L45 O1  O5  O 0 1 N N N N N N 7.634  -15.683 16.482 -0.012 -3.044 1.993  O1  A1L45 21 
A1L45 C11 C15 C 0 1 N N N N N N 8.919  -17.664 17.489 1.758  -2.992 0.236  C11 A1L45 22 
A1L45 C12 C16 C 0 1 N N N N N N 9.790  -17.055 18.611 2.652  -1.752 0.283  C12 A1L45 23 
A1L45 C14 C17 C 0 1 Y N N N N N 10.286 -19.202 19.997 4.937  -0.894 -0.161 C14 A1L45 24 
A1L45 C16 C18 C 0 1 Y N N N N N 10.143 -21.442 20.957 6.469  0.512  1.027  C16 A1L45 25 
A1L45 O6  O6  O 0 1 N N N N N N 11.461 -23.225 20.030 7.353  2.447  -0.037 O6  A1L45 26 
A1L45 C18 C19 C 0 1 Y N N N N N 11.599 -21.034 19.096 5.827  1.059  -1.222 C18 A1L45 27 
A1L45 C19 C20 C 0 1 Y N N N N N 11.221 -19.687 19.083 5.020  -0.062 -1.262 C19 A1L45 28 
A1L45 H1  H1  H 0 1 N N N N N N 14.459 -17.967 18.551 -3.174 3.165  3.796  H1  A1L45 29 
A1L45 H2  H2  H 0 1 N N N N N N 14.607 -19.501 16.601 -4.827 1.356  4.037  H2  A1L45 30 
A1L45 H3  H3  H 0 1 N N N N N N 13.469 -18.882 14.448 -5.158 -0.261 2.209  H3  A1L45 31 
A1L45 H4  H4  H 0 1 N N N N N N 11.259 -15.802 14.307 -4.448 -1.209 0.196  H4  A1L45 32 
A1L45 H5  H5  H 0 1 N N N N N N 10.510 -17.485 12.656 -2.678 -1.443 -1.577 H5  A1L45 33 
A1L45 H6  H6  H 0 1 N N N N N N 11.672 -18.659 13.362 -1.940 0.065  -0.985 H6  A1L45 34 
A1L45 H7  H7  H 0 1 N N N N N N 10.508 -17.180 20.652 4.475  -2.890 0.436  H7  A1L45 35 
A1L45 H8  H8  H 0 1 N N N N N N 8.809  -17.718 20.426 3.999  -2.485 -1.230 H8  A1L45 36 
A1L45 H9  H9  H 0 1 N N N N N N 9.063  -19.734 21.670 5.589  -1.257 1.843  H9  A1L45 37 
A1L45 H10 H10 H 0 1 N N N N N N 12.233 -24.876 21.046 7.761  2.667  -2.051 H10 A1L45 38 
A1L45 H11 H11 H 0 1 N N N N N N 12.863 -23.279 21.573 6.396  3.629  -1.436 H11 A1L45 39 
A1L45 H12 H12 H 0 1 N N N N N N 11.198 -23.781 22.023 8.067  4.103  -1.045 H12 A1L45 40 
A1L45 H13 H13 H 0 1 N N N N N N 9.404  -19.017 14.270 -1.730 -0.984 1.286  H13 A1L45 41 
A1L45 H14 H14 H 0 1 N N N N N N 10.530 -18.473 15.560 -2.354 -2.506 0.606  H14 A1L45 42 
A1L45 H15 H15 H 0 1 N N N N N N 12.029 -15.235 16.295 -2.184 1.742  -0.101 H15 A1L45 43 
A1L45 H16 H16 H 0 1 N N N N N N 13.185 -15.838 18.426 -1.857 3.362  1.725  H16 A1L45 44 
A1L45 H17 H17 H 0 1 N N N N N N 14.191 -16.916 11.423 -4.172 -0.842 -3.168 H17 A1L45 45 
A1L45 H18 H18 H 0 1 N N N N N N 13.228 -13.840 12.730 -4.485 2.219  -2.756 H18 A1L45 46 
A1L45 H19 H19 H 0 1 N N N N N N 7.426  -15.297 15.639 -0.913 -2.768 2.213  H19 A1L45 47 
A1L45 H20 H20 H 0 1 N N N N N N 7.961  -17.964 17.938 2.177  -3.767 0.878  H20 A1L45 48 
A1L45 H21 H21 H 0 1 N N N N N N 10.824 -17.030 18.238 2.709  -1.383 1.307  H21 A1L45 49 
A1L45 H22 H22 H 0 1 N N N N N N 9.719  -22.112 21.690 7.030  0.738  1.921  H22 A1L45 50 
A1L45 H23 H23 H 0 1 N N N N N N 12.316 -21.393 18.373 5.890  1.710  -2.081 H23 A1L45 51 
A1L45 H24 H24 H 0 1 N N N N N N 11.658 -19.016 18.358 4.451  -0.286 -2.152 H24 A1L45 52 
A1L45 H25 H25 H 0 1 N N N N N N 9.441  -18.555 17.110 1.702  -3.361 -0.788 H25 A1L45 53 
A1L45 H26 H26 H 0 1 N N N N N N 9.434  -16.027 18.773 2.233  -0.977 -0.360 H26 A1L45 54 
# 
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 
A1L45 O3  P1  DOUB N N 1  
A1L45 O4  P1  SING N N 2  
A1L45 P1  O5  SING N N 3  
A1L45 P1  C7  SING N N 4  
A1L45 C8  C7  SING N N 5  
A1L45 C8  C9  SING N N 6  
A1L45 C7  C1  SING N N 7  
A1L45 O2  C10 DOUB N N 8  
A1L45 C9  C10 SING N N 9  
A1L45 C10 N1  SING N N 10 
A1L45 C1  C6  DOUB Y N 11 
A1L45 C1  C2  SING Y N 12 
A1L45 C6  C5  SING Y N 13 
A1L45 N1  O1  SING N N 14 
A1L45 N1  C11 SING N N 15 
A1L45 C2  C3  DOUB Y N 16 
A1L45 C5  C4  DOUB Y N 17 
A1L45 C11 C12 SING N N 18 
A1L45 C3  C4  SING Y N 19 
A1L45 C12 C13 SING N N 20 
A1L45 C19 C18 DOUB Y N 21 
A1L45 C19 C14 SING Y N 22 
A1L45 C18 C17 SING Y N 23 
A1L45 C14 C13 SING N N 24 
A1L45 C14 C15 DOUB Y N 25 
A1L45 C17 O6  SING N N 26 
A1L45 C17 C16 DOUB Y N 27 
A1L45 O6  C20 SING N N 28 
A1L45 C15 C16 SING Y N 29 
A1L45 C4  H1  SING N N 30 
A1L45 C5  H2  SING N N 31 
A1L45 C6  H3  SING N N 32 
A1L45 C7  H4  SING N N 33 
A1L45 C8  H5  SING N N 34 
A1L45 C8  H6  SING N N 35 
A1L45 C13 H7  SING N N 36 
A1L45 C13 H8  SING N N 37 
A1L45 C15 H9  SING N N 38 
A1L45 C20 H10 SING N N 39 
A1L45 C20 H11 SING N N 40 
A1L45 C20 H12 SING N N 41 
A1L45 C9  H13 SING N N 42 
A1L45 C9  H14 SING N N 43 
A1L45 C2  H15 SING N N 44 
A1L45 C3  H16 SING N N 45 
A1L45 O4  H17 SING N N 46 
A1L45 O5  H18 SING N N 47 
A1L45 O1  H19 SING N N 48 
A1L45 C11 H20 SING N N 49 
A1L45 C12 H21 SING N N 50 
A1L45 C16 H22 SING N N 51 
A1L45 C18 H23 SING N N 52 
A1L45 C19 H24 SING N N 53 
A1L45 C11 H25 SING N N 54 
A1L45 C12 H26 SING N N 55 
# 
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 
A1L45 InChI            InChI                1.06  "InChI=1S/C20H26NO6P/c1-27-18-11-9-16(10-12-18)6-5-15-21(23)20(22)14-13-19(28(24,25)26)17-7-3-2-4-8-17/h2-4,7-12,19,23H,5-6,13-15H2,1H3,(H2,24,25,26)/t19-/m0/s1" 
A1L45 InChIKey         InChI                1.06  YVQMUBYZMYMZEU-IBGZPJMESA-N                                                                                                                                       
A1L45 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CCCN(O)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O)cc1"                                                                                                           
A1L45 SMILES           CACTVS               3.385 "COc1ccc(CCCN(O)C(=O)CC[CH](c2ccccc2)[P](O)(O)=O)cc1"                                                                                                             
A1L45 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)CCCN(C(=O)CC[C@@H](c2ccccc2)P(=O)(O)O)O"                                                                                                             
A1L45 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)CCCN(C(=O)CCC(c2ccccc2)P(=O)(O)O)O"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L45 
_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-methoxyphenyl)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 
A1L45 "Create component" 2024-10-22 PDBJ 
A1L45 "Initial release"  2025-10-22 RCSB 
# 
