data_A1L43
# 
_chem_comp.id                                    A1L43 
_chem_comp.name                                  "[(1~{S})-4-oxidanylidene-4-[oxidanyl(5-phenylpentyl)amino]-1-phenyl-butyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H28 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                        405.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L43 
_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        9JZB 
_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 
A1L43 N1  N1  N 0 1 N N N N N N 9.078  -16.697 16.099 0.402  -2.299 -0.086 N1  A1L43 1  
A1L43 C4  C1  C 0 1 Y N N N N N 14.170 -17.502 17.505 -5.593 3.998  -0.341 C4  A1L43 2  
A1L43 C5  C2  C 0 1 Y N N N N N 13.461 -16.318 17.459 -5.090 3.186  -1.340 C5  A1L43 3  
A1L43 C6  C3  C 0 1 Y N N N N N 12.733 -15.953 16.294 -4.504 1.976  -1.018 C6  A1L43 4  
A1L43 C7  C4  C 0 1 N N S N N N 12.122 -16.363 13.923 -3.784 0.258  0.654  C7  A1L43 5  
A1L43 C8  C5  C 0 1 N N N N N N 11.318 -17.585 13.409 -2.483 0.095  -0.133 C8  A1L43 6  
A1L43 C10 C6  C 0 1 N N N N N N 9.317  -16.973 14.840 -0.417 -1.260 -0.346 C10 A1L43 7  
A1L43 C13 C7  C 0 1 N N N N N N 9.508  -19.169 18.789 4.031  -1.482 -0.810 C13 A1L43 8  
A1L43 C15 C8  C 0 1 Y N N N N N 10.780 -20.952 20.669 7.311  0.411  -0.244 C15 A1L43 9  
A1L43 C17 C9  C 0 1 Y N N N N N 11.509 -21.488 19.599 7.400  1.697  -0.743 C17 A1L43 10 
A1L43 C20 C10 C 0 1 Y N N N N N 10.042 -23.141 21.254 8.966  0.936  1.404  C20 A1L43 11 
A1L43 C21 C11 C 0 1 Y N N N N N 10.046 -21.774 21.499 8.093  0.031  0.831  C21 A1L43 12 
A1L43 O5  O1  O 0 1 N N N N N N 13.779 -14.315 13.236 -5.125 -1.155 -1.366 O5  A1L43 13 
A1L43 P1  P1  P 0 1 N N N N N N 13.245 -15.684 12.702 -4.925 -1.100 0.230  P1  A1L43 14 
A1L43 O4  O2  O 0 1 N N N N N N 14.464 -16.611 12.396 -4.309 -2.497 0.742  O4  A1L43 15 
A1L43 O3  O3  O 0 1 N N N N N N 12.534 -15.492 11.402 -6.232 -0.869 0.884  O3  A1L43 16 
A1L43 C1  C12 C 0 1 Y N N N N N 12.857 -16.718 15.160 -4.422 1.577  0.303  C1  A1L43 17 
A1L43 C3  C13 C 0 1 Y N N N N N 14.278 -18.300 16.372 -5.505 3.602  0.981  C3  A1L43 18 
A1L43 C2  C14 C 0 1 Y N N N N N 13.598 -17.932 15.190 -4.925 2.389  1.302  C2  A1L43 19 
A1L43 C9  C15 C 0 1 N N N N N N 10.285 -18.081 14.408 -1.759 -1.170 0.333  C9  A1L43 20 
A1L43 O2  O4  O 0 1 N N N N N N 8.810  -16.343 13.967 -0.073 -0.397 -1.126 O2  A1L43 21 
A1L43 O1  O5  O 0 1 N N N N N N 8.087  -15.710 16.412 0.000  -3.306 0.825  O1  A1L43 22 
A1L43 C11 C16 C 0 1 N N N N N N 9.803  -17.251 17.246 1.704  -2.389 -0.750 C11 A1L43 23 
A1L43 C12 C17 C 0 1 N N N N N N 8.804  -17.985 18.114 2.671  -1.388 -0.116 C12 A1L43 24 
A1L43 C14 C18 C 0 1 N N N N N N 10.673 -18.680 19.679 4.998  -0.481 -0.175 C14 A1L43 25 
A1L43 C16 C19 C 0 1 N N N N N N 10.772 -19.472 20.964 6.359  -0.575 -0.869 C16 A1L43 26 
A1L43 C19 C20 C 0 1 Y N N N N N 10.766 -23.680 20.184 9.059  2.221  0.902  C19 A1L43 27 
A1L43 C18 C21 C 0 1 Y N N N N N 11.507 -22.857 19.352 8.274  2.602  -0.170 C18 A1L43 28 
A1L43 H1  H1  H 0 1 N N N N N N 14.643 -17.810 18.426 -6.050 4.943  -0.592 H1  A1L43 29 
A1L43 H2  H2  H 0 1 N N N N N N 13.460 -15.662 18.317 -5.155 3.497  -2.372 H2  A1L43 30 
A1L43 H3  H3  H 0 1 N N N N N N 12.090 -15.085 16.300 -4.111 1.341  -1.799 H3  A1L43 31 
A1L43 H4  H4  H 0 1 N N N N N N 11.409 -15.556 14.150 -3.569 0.231  1.722  H4  A1L43 32 
A1L43 H5  H5  H 0 1 N N N N N N 10.800 -17.298 12.482 -2.709 0.013  -1.196 H5  A1L43 33 
A1L43 H6  H6  H 0 1 N N N N N N 12.022 -18.403 13.197 -1.845 0.962  0.036  H6  A1L43 34 
A1L43 H7  H7  H 0 1 N N N N N N 8.782  -19.713 19.412 4.428  -2.491 -0.697 H7  A1L43 35 
A1L43 H8  H8  H 0 1 N N N N N N 9.904  -19.842 18.014 3.915  -1.254 -1.869 H8  A1L43 36 
A1L43 H9  H9  H 0 1 N N N N N N 12.079 -20.831 18.959 6.786  1.995  -1.580 H9  A1L43 37 
A1L43 H10 H10 H 0 1 N N N N N N 9.473  -23.796 21.897 9.576  0.640  2.245  H10 A1L43 38 
A1L43 H11 H11 H 0 1 N N N N N N 9.485  -21.362 22.324 8.020  -0.972 1.223  H11 A1L43 39 
A1L43 H12 H12 H 0 1 N N N N N N 13.546 -13.624 12.627 -5.565 -0.376 -1.734 H12 A1L43 40 
A1L43 H13 H13 H 0 1 N N N N N N 14.470 -16.833 11.472 -4.161 -2.536 1.697  H13 A1L43 41 
A1L43 H14 H14 H 0 1 N N N N N N 14.879 -19.197 16.395 -5.894 4.239  1.762  H14 A1L43 42 
A1L43 H15 H15 H 0 1 N N N N N N 13.640 -18.566 14.317 -4.861 2.078  2.335  H15 A1L43 43 
A1L43 H16 H16 H 0 1 N N N N N N 9.708  -18.895 13.946 -1.618 -1.130 1.413  H16 A1L43 44 
A1L43 H17 H17 H 0 1 N N N N N N 10.807 -18.462 15.298 -2.355 -2.045 0.076  H17 A1L43 45 
A1L43 H18 H18 H 0 1 N N N N N N 7.747  -15.336 15.608 -0.874 -3.159 1.213  H18 A1L43 46 
A1L43 H19 H19 H 0 1 N N N N N N 10.579 -17.948 16.897 2.100  -3.398 -0.637 H19 A1L43 47 
A1L43 H20 H20 H 0 1 N N N N N N 10.272 -16.438 17.820 1.588  -2.161 -1.810 H20 A1L43 48 
A1L43 H21 H21 H 0 1 N N N N N N 8.411  -17.303 18.882 2.787  -1.616 0.944  H21 A1L43 49 
A1L43 H22 H22 H 0 1 N N N N N N 7.975  -18.354 17.492 2.275  -0.379 -0.229 H22 A1L43 50 
A1L43 H23 H23 H 0 1 N N N N N N 11.615 -18.787 19.122 4.602  0.528  -0.288 H23 A1L43 51 
A1L43 H24 H24 H 0 1 N N N N N N 10.511 -17.620 19.926 5.115  -0.709 0.884  H24 A1L43 52 
A1L43 H25 H25 H 0 1 N N N N N N 11.702 -19.201 21.486 6.243  -0.347 -1.929 H25 A1L43 53 
A1L43 H26 H26 H 0 1 N N N N N N 9.909  -19.234 21.604 6.755  -1.584 -0.756 H26 A1L43 54 
A1L43 H27 H27 H 0 1 N N N N N N 10.747 -24.745 20.006 9.742  2.928  1.350  H27 A1L43 55 
A1L43 H28 H28 H 0 1 N N N N N N 12.071 -23.270 18.529 8.343  3.607  -0.559 H28 A1L43 56 
# 
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 
A1L43 O3  P1  DOUB N N 1  
A1L43 O4  P1  SING N N 2  
A1L43 P1  O5  SING N N 3  
A1L43 P1  C7  SING N N 4  
A1L43 C8  C7  SING N N 5  
A1L43 C8  C9  SING N N 6  
A1L43 C7  C1  SING N N 7  
A1L43 O2  C10 DOUB N N 8  
A1L43 C9  C10 SING N N 9  
A1L43 C10 N1  SING N N 10 
A1L43 C1  C2  DOUB Y N 11 
A1L43 C1  C6  SING Y N 12 
A1L43 C2  C3  SING Y N 13 
A1L43 N1  O1  SING N N 14 
A1L43 N1  C11 SING N N 15 
A1L43 C6  C5  DOUB Y N 16 
A1L43 C3  C4  DOUB Y N 17 
A1L43 C11 C12 SING N N 18 
A1L43 C5  C4  SING Y N 19 
A1L43 C12 C13 SING N N 20 
A1L43 C13 C14 SING N N 21 
A1L43 C18 C17 DOUB Y N 22 
A1L43 C18 C19 SING Y N 23 
A1L43 C17 C15 SING Y N 24 
A1L43 C14 C16 SING N N 25 
A1L43 C19 C20 DOUB Y N 26 
A1L43 C15 C16 SING N N 27 
A1L43 C15 C21 DOUB Y N 28 
A1L43 C20 C21 SING Y N 29 
A1L43 C4  H1  SING N N 30 
A1L43 C5  H2  SING N N 31 
A1L43 C6  H3  SING N N 32 
A1L43 C7  H4  SING N N 33 
A1L43 C8  H5  SING N N 34 
A1L43 C8  H6  SING N N 35 
A1L43 C13 H7  SING N N 36 
A1L43 C13 H8  SING N N 37 
A1L43 C17 H9  SING N N 38 
A1L43 C20 H10 SING N N 39 
A1L43 C21 H11 SING N N 40 
A1L43 O5  H12 SING N N 41 
A1L43 O4  H13 SING N N 42 
A1L43 C3  H14 SING N N 43 
A1L43 C2  H15 SING N N 44 
A1L43 C9  H16 SING N N 45 
A1L43 C9  H17 SING N N 46 
A1L43 O1  H18 SING N N 47 
A1L43 C11 H19 SING N N 48 
A1L43 C11 H20 SING N N 49 
A1L43 C12 H21 SING N N 50 
A1L43 C12 H22 SING N N 51 
A1L43 C14 H23 SING N N 52 
A1L43 C14 H24 SING N N 53 
A1L43 C16 H25 SING N N 54 
A1L43 C16 H26 SING N N 55 
A1L43 C19 H27 SING N N 56 
A1L43 C18 H28 SING N N 57 
# 
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 
A1L43 InChI            InChI                1.06  "InChI=1S/C21H28NO5P/c23-21(16-15-20(28(25,26)27)19-13-7-2-8-14-19)22(24)17-9-3-6-12-18-10-4-1-5-11-18/h1-2,4-5,7-8,10-11,13-14,20,24H,3,6,9,12,15-17H2,(H2,25,26,27)/t20-/m0/s1" 
A1L43 InChIKey         InChI                1.06  AANJIYFRFCIZKZ-FQEVSTJZSA-N                                                                                                                                                       
A1L43 SMILES_CANONICAL CACTVS               3.385 "ON(CCCCCc1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O"                                                                                                                             
A1L43 SMILES           CACTVS               3.385 "ON(CCCCCc1ccccc1)C(=O)CC[CH](c2ccccc2)[P](O)(O)=O"                                                                                                                               
A1L43 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCCCN(C(=O)CC[C@@H](c2ccccc2)P(=O)(O)O)O"                                                                                                                             
A1L43 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCCCN(C(=O)CCC(c2ccccc2)P(=O)(O)O)O"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L43 
_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-oxidanylidene-4-[oxidanyl(5-phenylpentyl)amino]-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 
A1L43 "Create component" 2024-10-22 PDBJ 
A1L43 "Initial release"  2025-10-22 RCSB 
# 
