data_A1L2H
# 
_chem_comp.id                                    A1L2H 
_chem_comp.name                                  "[(~{S})-(4-hexoxyphenyl)-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]sulfanyl-methyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H26 N O6 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-18 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        391.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L2H 
_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        8ZXX 
_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 
A1L2H N1  N1  N 0 1 N N N N N N 38.533 3.740  17.965 -5.874 -2.591 0.371  N1  A1L2H 1  
A1L2H C4  C1  C 0 1 Y N N N N N 43.434 1.581  19.115 2.311  0.338  -0.677 C4  A1L2H 2  
A1L2H C5  C2  C 0 1 Y N N N N N 44.039 2.327  18.097 1.915  0.071  0.626  C5  A1L2H 3  
A1L2H C6  C3  C 0 1 Y N N N N N 43.527 3.630  17.882 0.590  0.220  0.989  C6  A1L2H 4  
A1L2H C7  C4  C 0 1 N N N N N N 44.728 -0.363 18.553 4.521  -0.246 -0.022 C7  A1L2H 5  
A1L2H C8  C5  C 0 1 N N N N N N 46.024 -0.005 19.071 5.930  -0.351 -0.609 C8  A1L2H 6  
A1L2H C10 C6  C 0 1 N N N N N N 47.698 -1.136 20.530 8.310  -0.924 -0.112 C10 A1L2H 7  
A1L2H C13 C7  C 0 1 N N S N N N 41.918 5.534  18.360 -1.785 0.795  0.452  C13 A1L2H 8  
A1L2H C15 C8  C 0 1 N N N N N N 39.081 4.728  17.287 -4.927 -1.885 -0.277 C15 A1L2H 9  
A1L2H O6  O1  O 0 1 N N N N N N 38.573 5.878  17.413 -4.840 -1.953 -1.485 O6  A1L2H 10 
A1L2H C16 C9  C 0 1 N N N N N N 38.929 2.317  17.956 -6.794 -3.447 -0.382 C16 A1L2H 11 
A1L2H O5  O2  O 0 1 N N N N N N 37.472 4.035  18.791 -5.976 -2.511 1.781  O5  A1L2H 12 
A1L2H C14 C10 C 0 1 N N N N N N 40.292 4.537  16.400 -3.977 -1.009 0.498  C14 A1L2H 13 
A1L2H S1  S1  S 0 1 N N N N N N 41.558 5.798  16.629 -2.831 -0.196 -0.649 S1  A1L2H 14 
A1L2H P1  P1  P 0 1 N N N N N N 42.998 6.858  19.045 -2.259 2.551  0.322  P1  A1L2H 15 
A1L2H O4  O3  O 0 1 N N N N N N 42.423 8.158  18.512 -2.078 3.009  -1.074 O4  A1L2H 16 
A1L2H O3  O4  O 0 1 N N N N N N 42.895 6.764  20.564 -3.802 2.724  0.748  O3  A1L2H 17 
A1L2H O2  O5  O 0 1 N N N N N N 44.413 6.636  18.599 -1.331 3.431  1.300  O2  A1L2H 18 
A1L2H C1  C11 C 0 1 Y N N N N N 42.493 4.134  18.659 -0.341 0.634  0.054  C1  A1L2H 19 
A1L2H C3  C12 C 0 1 Y N N N N N 42.427 2.042  19.849 1.375  0.759  -1.611 C3  A1L2H 20 
A1L2H C2  C13 C 0 1 Y N N N N N 41.939 3.326  19.628 0.051  0.900  -1.245 C2  A1L2H 21 
A1L2H O1  O6  O 0 1 N N N N N N 43.840 0.265  19.411 3.613  0.191  -1.036 O1  A1L2H 22 
A1L2H C9  C14 C 0 1 N N N N N N 46.256 -1.094 20.113 6.901  -0.819 0.476  C9  A1L2H 23 
A1L2H C11 C15 C 0 1 N N N N N N 47.880 -1.941 21.829 9.281  -1.392 0.974  C11 A1L2H 24 
A1L2H C12 C16 C 0 1 N N N N N N 48.057 -3.434 21.604 10.690 -1.497 0.386  C12 A1L2H 25 
A1L2H H1  H1  H 0 1 N N N N N N 44.852 1.931  17.507 2.642  -0.253 1.356  H1  A1L2H 26 
A1L2H H2  H2  H 0 1 N N N N N N 43.949 4.243  17.099 0.282  0.013  2.003  H2  A1L2H 27 
A1L2H H3  H3  H 0 1 N N N N N N 44.603 0.004  17.524 4.208  -1.222 0.349  H3  A1L2H 28 
A1L2H H4  H4  H 0 1 N N N N N N 44.586 -1.454 18.573 4.522  0.472  0.799  H4  A1L2H 29 
A1L2H H5  H5  H 0 1 N N N N N N 46.792 -0.034 18.284 5.928  -1.069 -1.430 H5  A1L2H 30 
A1L2H H6  H6  H 0 1 N N N N N N 46.009 0.994  19.532 6.242  0.625  -0.981 H6  A1L2H 31 
A1L2H H7  H7  H 0 1 N N N N N N 48.289 -1.607 19.731 8.309  -1.642 -0.932 H7  A1L2H 32 
A1L2H H8  H8  H 0 1 N N N N N N 48.054 -0.108 20.692 8.623  0.052  -0.483 H8  A1L2H 33 
A1L2H H9  H9  H 0 1 N N N N N N 40.958 5.637  18.887 -1.919 0.459  1.480  H9  A1L2H 34 
A1L2H H10 H10 H 0 1 N N N N N N 38.272 1.749  18.630 -7.678 -2.873 -0.661 H10 A1L2H 35 
A1L2H H11 H11 H 0 1 N N N N N N 38.839 1.918  16.935 -6.298 -3.810 -1.282 H11 A1L2H 36 
A1L2H H12 H12 H 0 1 N N N N N N 39.971 2.224  18.296 -7.091 -4.294 0.236  H12 A1L2H 37 
A1L2H H13 H13 H 0 1 N N N N N N 37.274 4.962  18.734 -6.684 -3.053 2.156  H13 A1L2H 38 
A1L2H H14 H14 H 0 1 N N N N N N 39.962 4.561  15.351 -4.542 -0.254 1.044  H14 A1L2H 39 
A1L2H H15 H15 H 0 1 N N N N N N 40.735 3.555  16.622 -3.413 -1.620 1.203  H15 A1L2H 40 
A1L2H H16 H16 H 0 1 N N N N N N 42.483 7.550  20.903 -4.420 2.220  0.200  H16 A1L2H 41 
A1L2H H17 H17 H 0 1 N N N N N N 44.692 7.364  18.056 -0.386 3.375  1.102  H17 A1L2H 42 
A1L2H H18 H18 H 0 1 N N N N N N 41.988 1.421  20.616 1.682  0.971  -2.624 H18 A1L2H 43 
A1L2H H19 H19 H 0 1 N N N N N N 41.116 3.694  20.223 -0.678 1.224  -1.972 H19 A1L2H 44 
A1L2H H20 H20 H 0 1 N N N N N N 45.632 -0.888 20.995 6.902  -0.101 1.296  H20 A1L2H 45 
A1L2H H21 H21 H 0 1 N N N N N N 45.976 -2.068 19.685 6.588  -1.795 0.847  H21 A1L2H 46 
A1L2H H22 H22 H 0 1 N N N N N N 48.770 -1.561 22.351 9.283  -0.675 1.794  H22 A1L2H 47 
A1L2H H23 H23 H 0 1 N N N N N N 46.992 -1.788 22.460 8.969  -2.368 1.345  H23 A1L2H 48 
A1L2H H24 H24 H 0 1 N N N N N N 48.181 -3.939 22.573 10.689 -2.215 -0.434 H24 A1L2H 49 
A1L2H H25 H25 H 0 1 N N N N N N 47.170 -3.835 21.092 11.003 -0.521 0.015  H25 A1L2H 50 
A1L2H H26 H26 H 0 1 N N N N N N 48.949 -3.608 20.984 11.382 -1.831 1.160  H26 A1L2H 51 
# 
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 
A1L2H C14 S1  SING N N 1  
A1L2H C14 C15 SING N N 2  
A1L2H S1  C13 SING N N 3  
A1L2H C15 O6  DOUB N N 4  
A1L2H C15 N1  SING N N 5  
A1L2H C6  C5  DOUB Y N 6  
A1L2H C6  C1  SING Y N 7  
A1L2H C16 N1  SING N N 8  
A1L2H N1  O5  SING N N 9  
A1L2H C5  C4  SING Y N 10 
A1L2H C13 C1  SING N N 11 
A1L2H C13 P1  SING N N 12 
A1L2H O4  P1  DOUB N N 13 
A1L2H C7  C8  SING N N 14 
A1L2H C7  O1  SING N N 15 
A1L2H O2  P1  SING N N 16 
A1L2H C1  C2  DOUB Y N 17 
A1L2H P1  O3  SING N N 18 
A1L2H C8  C9  SING N N 19 
A1L2H C4  O1  SING N N 20 
A1L2H C4  C3  DOUB Y N 21 
A1L2H C2  C3  SING Y N 22 
A1L2H C9  C10 SING N N 23 
A1L2H C10 C11 SING N N 24 
A1L2H C12 C11 SING N N 25 
A1L2H C5  H1  SING N N 26 
A1L2H C6  H2  SING N N 27 
A1L2H C7  H3  SING N N 28 
A1L2H C7  H4  SING N N 29 
A1L2H C8  H5  SING N N 30 
A1L2H C8  H6  SING N N 31 
A1L2H C10 H7  SING N N 32 
A1L2H C10 H8  SING N N 33 
A1L2H C13 H9  SING N N 34 
A1L2H C16 H10 SING N N 35 
A1L2H C16 H11 SING N N 36 
A1L2H C16 H12 SING N N 37 
A1L2H O5  H13 SING N N 38 
A1L2H C14 H14 SING N N 39 
A1L2H C14 H15 SING N N 40 
A1L2H O3  H16 SING N N 41 
A1L2H O2  H17 SING N N 42 
A1L2H C3  H18 SING N N 43 
A1L2H C2  H19 SING N N 44 
A1L2H C9  H20 SING N N 45 
A1L2H C9  H21 SING N N 46 
A1L2H C11 H22 SING N N 47 
A1L2H C11 H23 SING N N 48 
A1L2H C12 H24 SING N N 49 
A1L2H C12 H25 SING N N 50 
A1L2H C12 H26 SING N N 51 
# 
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 
A1L2H InChI            InChI                1.06  "InChI=1S/C16H26NO6PS/c1-3-4-5-6-11-23-14-9-7-13(8-10-14)16(24(20,21)22)25-12-15(18)17(2)19/h7-10,16,19H,3-6,11-12H2,1-2H3,(H2,20,21,22)/t16-/m0/s1" 
A1L2H InChIKey         InChI                1.06  MYKXVMXVVQHLFD-INIZCTEOSA-N                                                                                                                          
A1L2H SMILES_CANONICAL CACTVS               3.385 "CCCCCCOc1ccc(cc1)[C@H](SCC(=O)N(C)O)[P](O)(O)=O"                                                                                                    
A1L2H SMILES           CACTVS               3.385 "CCCCCCOc1ccc(cc1)[CH](SCC(=O)N(C)O)[P](O)(O)=O"                                                                                                     
A1L2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCOc1ccc(cc1)[C@@H](P(=O)(O)O)SCC(=O)N(C)O"                                                                                                     
A1L2H SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCOc1ccc(cc1)C(P(=O)(O)O)SCC(=O)N(C)O"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L2H 
_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        "[(~{S})-(4-hexoxyphenyl)-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]sulfanyl-methyl]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 
A1L2H "Create component" 2024-06-18 PDBJ 
A1L2H "Initial release"  2025-05-21 RCSB 
# 
