data_A1L41
# 
_chem_comp.id                                    A1L41 
_chem_comp.name                                  "[(1~{S})-4-oxidanylidene-4-[oxidanyl(4-phenylbutyl)amino]-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                     2024-10-18 
_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                     A1L41 
_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        9JZ9 
_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 
A1L41 N1  N1  N 0 1 N N N N N N 8.789  -16.949 16.297 0.987  -1.834 -0.033 N1  A1L41 1  
A1L41 C4  C1  C 0 1 Y N N N N N 13.922 -17.440 17.857 -5.783 3.625  0.098  C4  A1L41 2  
A1L41 C5  C2  C 0 1 Y N N N N N 13.275 -16.249 17.720 -5.057 3.107  -0.959 C5  A1L41 3  
A1L41 C6  C3  C 0 1 Y N N N N N 12.621 -15.974 16.478 -4.345 1.933  -0.799 C6  A1L41 4  
A1L41 C7  C4  C 0 1 N N S N N N 11.950 -16.594 14.216 -3.580 -0.002 0.592  C7  A1L41 5  
A1L41 C8  C5  C 0 1 N N N N N N 11.180 -17.749 13.612 -2.188 0.159  -0.021 C8  A1L41 6  
A1L41 C10 C6  C 0 1 N N N N N N 9.132  -17.177 14.995 0.062  -0.867 -0.199 C10 A1L41 7  
A1L41 C13 C7  C 0 1 N N N N N N 10.416 -17.976 19.529 4.520  -0.463 -0.065 C13 A1L41 8  
A1L41 C15 C8  C 0 1 Y N N N N N 10.313 -20.194 20.829 6.662  0.700  0.389  C15 A1L41 9  
A1L41 C17 C9  C 0 1 Y N N N N N 11.797 -21.430 22.311 8.233  1.928  -0.938 C17 A1L41 10 
A1L41 C20 C10 C 0 1 Y N N N N N 10.090 -21.359 20.094 7.678  -0.133 0.820  C20 A1L41 11 
A1L41 O5  O1  O 0 1 N N N N N N 13.486 -14.486 13.519 -4.465 -1.103 -1.832 O5  A1L41 12 
A1L41 P1  P1  P 0 1 N N N N N N 13.060 -15.799 12.938 -4.458 -1.364 -0.244 P1  A1L41 13 
A1L41 O4  O2  O 0 1 N N N N N N 14.234 -16.706 12.686 -3.710 -2.756 0.068  O4  A1L41 14 
A1L41 O3  O3  O 0 1 N N N N N N 12.224 -15.611 11.627 -5.851 -1.431 0.252  O3  A1L41 15 
A1L41 C1  C11 C 0 1 Y N N N N N 12.663 -16.908 15.454 -4.357 1.277  0.418  C1  A1L41 16 
A1L41 C3  C12 C 0 1 Y N N N N N 13.981 -18.403 16.862 -5.790 2.972  1.316  C3  A1L41 17 
A1L41 C2  C13 C 0 1 Y N N N N N 13.305 -18.119 15.634 -5.082 1.795  1.474  C2  A1L41 18 
A1L41 C9  C14 C 0 1 N N N N N N 10.102 -18.285 14.564 -1.347 -1.081 0.289  C9  A1L41 19 
A1L41 O2  O4  O 0 1 N N N N N N 8.679  -16.500 14.133 0.365  0.175  -0.740 O2  A1L41 20 
A1L41 O1  O5  O 0 1 N N N N N N 7.803  -15.877 16.528 0.633  -3.051 0.599  O1  A1L41 21 
A1L41 C11 C15 C 0 1 N N N N N N 9.527  -17.506 17.269 2.356  -1.629 -0.512 C11 A1L41 22 
A1L41 C12 C16 C 0 1 N N N N N N 9.498  -17.248 18.553 3.090  -0.677 0.435  C12 A1L41 23 
A1L41 C14 C17 C 0 1 N N N N N N 9.615  -18.892 20.456 5.254  0.489  0.882  C14 A1L41 24 
A1L41 C19 C18 C 0 1 Y N N N N N 10.725 -22.542 20.458 8.971  0.064  0.372  C19 A1L41 25 
A1L41 C18 C19 C 0 1 Y N N N N N 11.576 -22.580 21.569 9.248  1.095  -0.507 C18 A1L41 26 
A1L41 C16 C20 C 0 1 Y N N N N N 11.155 -20.253 21.932 6.940  1.731  -0.490 C16 A1L41 27 
A1L41 H1  H1  H 0 1 N N N N N N 14.417 -17.646 18.795 -6.340 4.541  -0.027 H1  A1L41 28 
A1L41 H2  H2  H 0 1 N N N N N N 13.256 -15.532 18.527 -5.048 3.619  -1.910 H2  A1L41 29 
A1L41 H3  H3  H 0 1 N N N N N N 12.096 -15.041 16.338 -3.778 1.529  -1.625 H3  A1L41 30 
A1L41 H4  H4  H 0 1 N N N N N N 11.217 -15.807 14.447 -3.486 -0.228 1.654  H4  A1L41 31 
A1L41 H5  H5  H 0 1 N N N N N N 10.696 -17.407 12.685 -2.277 0.278  -1.100 H5  A1L41 32 
A1L41 H6  H6  H 0 1 N N N N N N 11.884 -18.562 13.380 -1.705 1.040  0.402  H6  A1L41 33 
A1L41 H7  H7  H 0 1 N N N N N N 11.138 -18.581 18.961 5.042  -1.419 -0.096 H7  A1L41 34 
A1L41 H8  H8  H 0 1 N N N N N N 10.957 -17.234 20.135 4.494  -0.031 -1.066 H8  A1L41 35 
A1L41 H9  H9  H 0 1 N N N N N N 12.455 -21.446 23.167 8.449  2.732  -1.625 H9  A1L41 36 
A1L41 H10 H10 H 0 1 N N N N N N 9.425  -21.342 19.243 7.461  -0.938 1.506  H10 A1L41 37 
A1L41 H11 H11 H 0 1 N N N N N N 13.163 -13.778 12.974 -4.967 -0.322 -2.100 H11 A1L41 38 
A1L41 H12 H12 H 0 1 N N N N N N 14.231 -16.983 11.777 -3.668 -2.977 1.008  H12 A1L41 39 
A1L41 H13 H13 H 0 1 N N N N N N 14.516 -19.330 17.008 -6.353 3.379  2.143  H13 A1L41 40 
A1L41 H14 H14 H 0 1 N N N N N N 13.296 -18.854 14.843 -5.092 1.283  2.425  H14 A1L41 41 
A1L41 H15 H15 H 0 1 N N N N N N 9.535  -19.077 14.053 -1.338 -1.255 1.365  H15 A1L41 42 
A1L41 H16 H16 H 0 1 N N N N N N 10.589 -18.701 15.458 -1.778 -1.947 -0.215 H16 A1L41 43 
A1L41 H17 H17 H 0 1 N N N N N N 7.563  -15.483 15.698 -0.291 -3.094 0.881  H17 A1L41 44 
A1L41 H18 H18 H 0 1 N N N N N N 9.315  -18.583 17.197 2.878  -2.585 -0.542 H18 A1L41 45 
A1L41 H19 H19 H 0 1 N N N N N N 9.718  -16.176 18.660 3.116  -1.109 1.436  H19 A1L41 46 
A1L41 H20 H20 H 0 1 N N N N N N 9.403  -18.340 21.383 4.732  1.445  0.912  H20 A1L41 47 
A1L41 H21 H21 H 0 1 N N N N N N 8.669  -19.143 19.955 5.280  0.057  1.882  H21 A1L41 48 
A1L41 H22 H22 H 0 1 N N N N N N 10.560 -23.438 19.879 9.764  -0.586 0.709  H22 A1L41 49 
A1L41 H23 H23 H 0 1 N N N N N N 12.060 -23.504 21.848 10.258 1.249  -0.857 H23 A1L41 50 
A1L41 H24 H24 H 0 1 N N N N N N 11.317 -19.358 22.514 6.147  2.382  -0.827 H24 A1L41 51 
A1L41 H25 H25 H 0 1 N N N N N N 10.569 -17.317 16.971 2.330  -1.197 -1.512 H25 A1L41 52 
A1L41 H26 H26 H 0 1 N N N N N N 8.469  -17.446 18.887 2.568  0.279  0.465  H26 A1L41 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 
A1L41 O3  P1  DOUB N N 1  
A1L41 O4  P1  SING N N 2  
A1L41 P1  O5  SING N N 3  
A1L41 P1  C7  SING N N 4  
A1L41 C8  C7  SING N N 5  
A1L41 C8  C9  SING N N 6  
A1L41 O2  C10 DOUB N N 7  
A1L41 C7  C1  SING N N 8  
A1L41 C9  C10 SING N N 9  
A1L41 C10 N1  SING N N 10 
A1L41 C1  C2  DOUB Y N 11 
A1L41 C1  C6  SING Y N 12 
A1L41 C2  C3  SING Y N 13 
A1L41 N1  O1  SING N N 14 
A1L41 N1  C11 SING N N 15 
A1L41 C6  C5  DOUB Y N 16 
A1L41 C3  C4  DOUB Y N 17 
A1L41 C11 C12 SING N N 18 
A1L41 C5  C4  SING Y N 19 
A1L41 C12 C13 SING N N 20 
A1L41 C13 C14 SING N N 21 
A1L41 C20 C19 DOUB Y N 22 
A1L41 C20 C15 SING Y N 23 
A1L41 C14 C15 SING N N 24 
A1L41 C19 C18 SING Y N 25 
A1L41 C15 C16 DOUB Y N 26 
A1L41 C18 C17 DOUB Y N 27 
A1L41 C16 C17 SING Y N 28 
A1L41 C4  H1  SING N N 29 
A1L41 C5  H2  SING N N 30 
A1L41 C6  H3  SING N N 31 
A1L41 C7  H4  SING N N 32 
A1L41 C8  H5  SING N N 33 
A1L41 C8  H6  SING N N 34 
A1L41 C13 H7  SING N N 35 
A1L41 C13 H8  SING N N 36 
A1L41 C17 H9  SING N N 37 
A1L41 C20 H10 SING N N 38 
A1L41 O5  H11 SING N N 39 
A1L41 O4  H12 SING N N 40 
A1L41 C3  H13 SING N N 41 
A1L41 C2  H14 SING N N 42 
A1L41 C9  H15 SING N N 43 
A1L41 C9  H16 SING N N 44 
A1L41 O1  H17 SING N N 45 
A1L41 C11 H18 SING N N 46 
A1L41 C12 H19 SING N N 47 
A1L41 C14 H20 SING N N 48 
A1L41 C14 H21 SING N N 49 
A1L41 C19 H22 SING N N 50 
A1L41 C18 H23 SING N N 51 
A1L41 C16 H24 SING N N 52 
A1L41 C11 H25 SING N N 53 
A1L41 C12 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 
A1L41 InChI            InChI                1.06  "InChI=1S/C20H26NO5P/c22-20(21(23)16-8-7-11-17-9-3-1-4-10-17)15-14-19(27(24,25)26)18-12-5-2-6-13-18/h1-6,9-10,12-13,19,23H,7-8,11,14-16H2,(H2,24,25,26)/t19-/m0/s1" 
A1L41 InChIKey         InChI                1.06  SWCCBIBBKRWVBN-IBGZPJMESA-N                                                                                                                                         
A1L41 SMILES_CANONICAL CACTVS               3.385 "ON(CCCCc1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O"                                                                                                                
A1L41 SMILES           CACTVS               3.385 "ON(CCCCc1ccccc1)C(=O)CC[CH](c2ccccc2)[P](O)(O)=O"                                                                                                                  
A1L41 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCCN(C(=O)CC[C@@H](c2ccccc2)P(=O)(O)O)O"                                                                                                                
A1L41 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCCN(C(=O)CCC(c2ccccc2)P(=O)(O)O)O"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L41 
_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(4-phenylbutyl)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 
A1L41 "Create component" 2024-10-18 PDBJ 
A1L41 "Initial release"  2025-10-22 RCSB 
# 
