data_A1L6A
# 
_chem_comp.id                                    A1L6A 
_chem_comp.name                                  "[(~{S})-(3-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                     2024-11-25 
_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                     A1L6A 
_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        9KP9 
_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 
A1L6A N1  N1  N 0 1 N N N N N N 38.462 3.681  18.028 -5.531 -2.826 0.340  N1  A1L6A 1  
A1L6A C4  C1  C 0 1 Y N N N N N 42.736 1.520  20.043 2.179  0.866  -1.563 C4  A1L6A 2  
A1L6A C5  C2  C 0 1 Y N N N N N 41.749 2.334  20.631 1.069  1.372  -2.211 C5  A1L6A 3  
A1L6A C6  C3  C 0 1 Y N N N N N 41.458 3.619  20.135 -0.167 1.347  -1.590 C6  A1L6A 4  
A1L6A C7  C4  C 0 1 N N S N N N 41.745 5.493  18.468 -1.642 0.790  0.353  C7  A1L6A 5  
A1L6A C8  C5  C 0 1 N N N N N N 40.289 4.394  16.503 -3.710 -1.155 0.434  C8  A1L6A 6  
A1L6A C10 C6  C 0 1 N N N N N N 38.915 2.282  18.140 -6.546 -3.591 -0.389 C10 A1L6A 7  
A1L6A C13 C7  C 0 1 N N N N N N 46.679 -1.249 19.772 6.826  -0.647 -0.224 C13 A1L6A 8  
A1L6A C15 C8  C 0 1 N N N N N N 48.433 -2.625 20.907 9.262  -1.184 -0.100 C15 A1L6A 9  
A1L6A O5  O1  O 0 1 N N N N N N 38.605 5.846  17.345 -4.895 -1.778 -1.509 O5  A1L6A 10 
A1L6A C9  C9  C 0 1 N N N N N N 39.042 4.684  17.353 -4.754 -1.941 -0.316 C9  A1L6A 11 
A1L6A O1  O2  O 0 1 N N N N N N 37.307 3.958  18.746 -5.370 -3.012 1.735  O1  A1L6A 12 
A1L6A S1  S1  S 0 1 N N N N N N 41.555 5.623  16.766 -2.837 -0.058 -0.717 S1  A1L6A 13 
A1L6A P1  P1  P 0 1 N N N N N N 42.892 6.794  19.098 -2.203 2.497  0.656  P1  A1L6A 14 
A1L6A O4  O3  O 0 1 N N N N N N 42.841 6.842  20.624 -3.643 2.470  1.376  O4  A1L6A 15 
A1L6A O3  O4  O 0 1 N N N N N N 44.351 6.614  18.629 -1.143 3.250  1.606  O3  A1L6A 16 
A1L6A O2  O5  O 0 1 N N N N N N 42.420 8.125  18.538 -2.309 3.218  -0.632 O2  A1L6A 17 
A1L6A C1  C10 C 0 1 Y N N N N N 42.115 4.119  19.033 -0.294 0.816  -0.320 C1  A1L6A 18 
A1L6A C3  C11 C 0 1 Y N N N N N 43.405 2.026  18.927 2.052  0.327  -0.291 C3  A1L6A 19 
A1L6A C2  C12 C 0 1 Y N N N N N 43.105 3.317  18.438 0.813  0.308  0.332  C2  A1L6A 20 
A1L6A O6  O6  O 0 1 N N N N N N 44.400 1.345  18.284 3.143  -0.171 0.349  O6  A1L6A 21 
A1L6A C11 C13 C 0 1 N N N N N N 44.915 0.074  18.665 4.389  -0.109 -0.349 C11 A1L6A 22 
A1L6A C12 C14 C 0 1 N N N N N N 46.274 0.167  19.353 5.492  -0.713 0.522  C12 A1L6A 23 
A1L6A C14 C15 C 0 1 N N N N N N 47.627 -1.320 20.976 7.929  -1.251 0.647  C14 A1L6A 24 
A1L6A C16 C16 C 0 1 N N N N N N 47.596 -3.885 21.011 10.366 -1.788 0.772  C16 A1L6A 25 
A1L6A H1  H1  H 0 1 N N N N N N 42.967 0.542  20.440 3.143  0.885  -2.049 H1  A1L6A 26 
A1L6A H2  H2  H 0 1 N N N N N N 41.201 1.963  21.485 1.166  1.787  -3.203 H2  A1L6A 27 
A1L6A H3  H3  H 0 1 N N N N N N 40.708 4.222  20.626 -1.034 1.743  -2.098 H3  A1L6A 28 
A1L6A H4  H4  H 0 1 N N N N N N 40.767 5.767  18.891 -1.564 0.259  1.302  H4  A1L6A 29 
A1L6A H5  H5  H 0 1 N N N N N N 40.006 4.394  15.440 -4.191 -0.558 1.209  H5  A1L6A 30 
A1L6A H6  H6  H 0 1 N N N N N N 40.687 3.406  16.777 -2.998 -1.841 0.893  H6  A1L6A 31 
A1L6A H7  H7  H 0 1 N N N N N N 38.211 1.717  18.768 -7.485 -3.038 -0.391 H7  A1L6A 32 
A1L6A H8  H8  H 0 1 N N N N N N 38.957 1.829  17.138 -6.214 -3.749 -1.415 H8  A1L6A 33 
A1L6A H9  H9  H 0 1 N N N N N N 39.915 2.256  18.596 -6.693 -4.555 0.098  H9  A1L6A 34 
A1L6A H10 H10 H 0 1 N N N N N N 45.764 -1.806 20.024 6.749  -1.209 -1.155 H10 A1L6A 35 
A1L6A H11 H11 H 0 1 N N N N N N 47.177 -1.729 18.917 7.066  0.393  -0.446 H11 A1L6A 36 
A1L6A H12 H12 H 0 1 N N N N N N 48.970 -2.647 19.947 9.186  -1.746 -1.031 H12 A1L6A 37 
A1L6A H13 H13 H 0 1 N N N N N N 49.159 -2.625 21.734 9.503  -0.144 -0.322 H13 A1L6A 38 
A1L6A H14 H14 H 0 1 N N N N N N 37.086 4.877  18.649 -5.974 -3.664 2.117  H14 A1L6A 39 
A1L6A H15 H15 H 0 1 N N N N N N 42.525 7.693  20.904 -4.332 2.031  0.859  H15 A1L6A 40 
A1L6A H16 H16 H 0 1 N N N N N N 44.611 7.364  18.108 -0.252 3.304  1.235  H16 A1L6A 41 
A1L6A H17 H17 H 0 1 N N N N N N 43.649 3.697  17.586 0.712  -0.110 1.323  H17 A1L6A 42 
A1L6A H18 H18 H 0 1 N N N N N N 44.203 -0.400 19.356 4.312  -0.671 -1.280 H18 A1L6A 43 
A1L6A H19 H19 H 0 1 N N N N N N 45.020 -0.547 17.763 4.629  0.930  -0.571 H19 A1L6A 44 
A1L6A H20 H20 H 0 1 N N N N N N 47.019 0.580  18.657 5.251  -1.753 0.744  H20 A1L6A 45 
A1L6A H21 H21 H 0 1 N N N N N N 46.202 0.814  20.239 5.568  -0.151 1.453  H21 A1L6A 46 
A1L6A H22 H22 H 0 1 N N N N N N 48.314 -0.461 20.954 8.005  -0.689 1.578  H22 A1L6A 47 
A1L6A H23 H23 H 0 1 N N N N N N 47.042 -1.298 21.907 7.688  -2.290 0.869  H23 A1L6A 48 
A1L6A H24 H24 H 0 1 N N N N N N 48.251 -4.767 20.953 10.442 -1.226 1.702  H24 A1L6A 49 
A1L6A H25 H25 H 0 1 N N N N N N 47.059 -3.890 21.971 10.125 -2.828 0.994  H25 A1L6A 50 
A1L6A H26 H26 H 0 1 N N N N N N 46.870 -3.912 20.185 11.316 -1.741 0.240  H26 A1L6A 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 
A1L6A C8  S1  SING N N 1  
A1L6A C8  C9  SING N N 2  
A1L6A S1  C7  SING N N 3  
A1L6A O5  C9  DOUB N N 4  
A1L6A C9  N1  SING N N 5  
A1L6A N1  C10 SING N N 6  
A1L6A N1  O1  SING N N 7  
A1L6A O6  C11 SING N N 8  
A1L6A O6  C3  SING N N 9  
A1L6A C2  C3  DOUB Y N 10 
A1L6A C2  C1  SING Y N 11 
A1L6A C7  C1  SING N N 12 
A1L6A C7  P1  SING N N 13 
A1L6A O2  P1  DOUB N N 14 
A1L6A O3  P1  SING N N 15 
A1L6A C11 C12 SING N N 16 
A1L6A C3  C4  SING Y N 17 
A1L6A C1  C6  DOUB Y N 18 
A1L6A P1  O4  SING N N 19 
A1L6A C12 C13 SING N N 20 
A1L6A C13 C14 SING N N 21 
A1L6A C4  C5  DOUB Y N 22 
A1L6A C6  C5  SING Y N 23 
A1L6A C15 C14 SING N N 24 
A1L6A C15 C16 SING N N 25 
A1L6A C4  H1  SING N N 26 
A1L6A C5  H2  SING N N 27 
A1L6A C6  H3  SING N N 28 
A1L6A C7  H4  SING N N 29 
A1L6A C8  H5  SING N N 30 
A1L6A C8  H6  SING N N 31 
A1L6A C10 H7  SING N N 32 
A1L6A C10 H8  SING N N 33 
A1L6A C10 H9  SING N N 34 
A1L6A C13 H10 SING N N 35 
A1L6A C13 H11 SING N N 36 
A1L6A C15 H12 SING N N 37 
A1L6A C15 H13 SING N N 38 
A1L6A O1  H14 SING N N 39 
A1L6A O4  H15 SING N N 40 
A1L6A O3  H16 SING N N 41 
A1L6A C2  H17 SING N N 42 
A1L6A C11 H18 SING N N 43 
A1L6A C11 H19 SING N N 44 
A1L6A C12 H20 SING N N 45 
A1L6A C12 H21 SING N N 46 
A1L6A C14 H22 SING N N 47 
A1L6A C14 H23 SING N N 48 
A1L6A C16 H24 SING N N 49 
A1L6A C16 H25 SING N N 50 
A1L6A C16 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 
A1L6A InChI            InChI                1.06  "InChI=1S/C16H26NO6PS/c1-3-4-5-6-10-23-14-9-7-8-13(11-14)16(24(20,21)22)25-12-15(18)17(2)19/h7-9,11,16,19H,3-6,10,12H2,1-2H3,(H2,20,21,22)/t16-/m0/s1" 
A1L6A InChIKey         InChI                1.06  YZIQGTUECDVLCI-INIZCTEOSA-N                                                                                                                            
A1L6A SMILES_CANONICAL CACTVS               3.385 "CCCCCCOc1cccc(c1)[C@H](SCC(=O)N(C)O)[P](O)(O)=O"                                                                                                      
A1L6A SMILES           CACTVS               3.385 "CCCCCCOc1cccc(c1)[CH](SCC(=O)N(C)O)[P](O)(O)=O"                                                                                                       
A1L6A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCOc1cccc(c1)[C@@H](P(=O)(O)O)SCC(=O)N(C)O"                                                                                                       
A1L6A SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCOc1cccc(c1)C(P(=O)(O)O)SCC(=O)N(C)O"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1L6A 
_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})-(3-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 
A1L6A "Create component" 2024-11-25 PDBJ 
A1L6A "Initial release"  2025-05-21 RCSB 
# 
