data_A1L4W
# 
_chem_comp.id                                    A1L4W 
_chem_comp.name                                  "[(1~{S})-4-oxidanylidene-4-[oxidanyl(2-phenylethyl)amino]-1-phenyl-butyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 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                     2024-10-15 
_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                        363.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L4W 
_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        9JZ7 
_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 
A1L4W N1  N1  N 0 1 N N N N N N 8.596  -16.904 16.236 1.847  0.434  1.514  N1  A1L4W 1  
A1L4W C4  C1  C 0 1 Y N N N N N 14.088 -17.637 17.591 -3.501 3.383  -1.296 C4  A1L4W 2  
A1L4W C5  C2  C 0 1 Y N N N N N 13.340 -16.464 17.577 -2.813 2.369  -1.934 C5  A1L4W 3  
A1L4W C6  C3  C 0 1 Y N N N N N 12.628 -16.138 16.411 -2.640 1.149  -1.307 C6  A1L4W 4  
A1L4W C7  C4  C 0 1 N N S N N N 11.914 -16.533 14.064 -2.967 -0.386 0.643  C7  A1L4W 5  
A1L4W C8  C5  C 0 1 N N N N N N 11.113 -17.706 13.498 -1.518 -0.846 0.472  C8  A1L4W 6  
A1L4W C10 C6  C 0 1 N N N N N N 9.056  -17.078 14.975 0.846  -0.275 0.956  C10 A1L4W 7  
A1L4W C13 C7  C 0 1 Y N N N N N 10.171 -18.517 19.379 5.060  0.106  -0.429 C13 A1L4W 8  
A1L4W C15 C8  C 0 1 Y N N N N N 11.676 -20.302 20.011 7.394  0.637  -0.366 C15 A1L4W 9  
A1L4W C17 C9  C 0 1 Y N N N N N 9.901  -19.727 21.495 6.671  -1.482 -1.214 C17 A1L4W 10 
A1L4W O1  O1  O 0 1 N N N N N N 8.658  -16.337 14.106 1.097  -1.223 0.244  O1  A1L4W 11 
A1L4W C11 C10 C 0 1 N N N N N N 8.880  -17.861 17.315 3.240  0.062  1.255  C11 A1L4W 12 
A1L4W C12 C11 C 0 1 N N N N N N 9.749  -17.381 18.422 3.627  0.489  -0.162 C12 A1L4W 13 
A1L4W C14 C12 C 0 1 Y N N N N N 11.276 -19.327 19.090 6.080  0.990  -0.127 C14 A1L4W 14 
A1L4W C16 C13 C 0 1 Y N N N N N 10.986 -20.517 21.184 7.690  -0.601 -0.907 C16 A1L4W 15 
A1L4W C18 C14 C 0 1 Y N N N N N 9.501  -18.732 20.583 5.356  -1.131 -0.970 C18 A1L4W 16 
A1L4W O2  O2  O 0 1 N N N N N N 7.637  -15.796 16.517 1.553  1.541  2.346  O2  A1L4W 17 
A1L4W C9  C15 C 0 1 N N N N N N 10.065 -18.204 14.532 -0.587 0.112  1.218  C9  A1L4W 18 
A1L4W P1  P1  P 0 1 N N N N N N 13.013 -15.739 12.793 -4.088 -1.616 -0.101 P1  A1L4W 19 
A1L4W O4  O3  O 0 1 N N N N N N 12.226 -15.586 11.512 -5.491 -1.195 0.107  O4  A1L4W 20 
A1L4W O3  O4  O 0 1 N N N N N N 13.530 -14.407 13.350 -3.790 -1.727 -1.680 O3  A1L4W 21 
A1L4W O5  O5  O 0 1 N N N N N N 14.248 -16.623 12.518 -3.848 -3.049 0.592  O5  A1L4W 22 
A1L4W C1  C16 C 0 1 Y N N N N N 12.719 -16.924 15.270 -3.155 0.944  -0.041 C1  A1L4W 23 
A1L4W C2  C17 C 0 1 Y N N N N N 13.481 -18.126 15.313 -3.844 1.958  0.598  C2  A1L4W 24 
A1L4W C3  C18 C 0 1 Y N N N N N 14.191 -18.444 16.477 -4.011 3.180  -0.027 C3  A1L4W 25 
A1L4W H1  H1  H 0 1 N N N N N N 14.601 -17.923 18.497 -3.636 4.336  -1.786 H1  A1L4W 26 
A1L4W H2  H2  H 0 1 N N N N N N 13.308 -15.819 18.443 -2.410 2.529  -2.924 H2  A1L4W 27 
A1L4W H3  H3  H 0 1 N N N N N N 11.999 -15.260 16.402 -2.102 0.356  -1.806 H3  A1L4W 28 
A1L4W H4  H4  H 0 1 N N N N N N 11.206 -15.744 14.357 -3.193 -0.284 1.704  H4  A1L4W 29 
A1L4W H5  H5  H 0 1 N N N N N N 10.593 -17.381 12.585 -1.406 -1.851 0.879  H5  A1L4W 30 
A1L4W H6  H6  H 0 1 N N N N N N 11.801 -18.530 13.255 -1.261 -0.852 -0.587 H6  A1L4W 31 
A1L4W H7  H7  H 0 1 N N N N N N 12.548 -20.902 19.797 8.191  1.325  -0.125 H7  A1L4W 32 
A1L4W H8  H8  H 0 1 N N N N N N 9.366  -19.869 22.423 6.902  -2.449 -1.637 H8  A1L4W 33 
A1L4W H9  H9  H 0 1 N N N N N N 7.918  -18.164 17.754 3.890  0.560  1.975  H9  A1L4W 34 
A1L4W H10 H10 H 0 1 N N N N N N 9.369  -18.737 16.863 3.352  -1.018 1.352  H10 A1L4W 35 
A1L4W H11 H11 H 0 1 N N N N N N 10.654 -16.930 17.989 3.516  1.569  -0.259 H11 A1L4W 36 
A1L4W H12 H12 H 0 1 N N N N N N 9.200  -16.621 18.997 2.978  -0.009 -0.882 H12 A1L4W 37 
A1L4W H13 H13 H 0 1 N N N N N N 11.816 -19.200 18.163 5.848  1.957  0.296  H13 A1L4W 38 
A1L4W H14 H14 H 0 1 N N N N N N 11.295 -21.303 21.858 8.718  -0.879 -1.089 H14 A1L4W 39 
A1L4W H15 H15 H 0 1 N N N N N N 8.648  -18.115 20.824 4.560  -1.823 -1.202 H15 A1L4W 40 
A1L4W H16 H16 H 0 1 N N N N N N 7.453  -15.324 15.713 0.608  1.709  2.458  H16 A1L4W 41 
A1L4W H17 H17 H 0 1 N N N N N N 9.494  -19.030 14.083 -0.758 1.130  0.868  H17 A1L4W 42 
A1L4W H18 H18 H 0 1 N N N N N N 10.597 -18.568 15.423 -0.789 0.056  2.287  H18 A1L4W 43 
A1L4W H19 H19 H 0 1 N N N N N N 13.259 -13.698 12.779 -4.351 -2.365 -2.142 H19 A1L4W 44 
A1L4W H20 H20 H 0 1 N N N N N N 14.254 -16.884 11.605 -2.971 -3.423 0.430  H20 A1L4W 45 
A1L4W H21 H21 H 0 1 N N N N N N 13.511 -18.785 14.458 -4.247 1.798  1.587  H21 A1L4W 46 
A1L4W H22 H22 H 0 1 N N N N N N 14.820 -19.322 16.503 -4.549 3.973  0.472  H22 A1L4W 47 
# 
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 
A1L4W O4  P1  DOUB N N 1  
A1L4W O5  P1  SING N N 2  
A1L4W P1  O3  SING N N 3  
A1L4W P1  C7  SING N N 4  
A1L4W C8  C7  SING N N 5  
A1L4W C8  C9  SING N N 6  
A1L4W C7  C1  SING N N 7  
A1L4W O1  C10 DOUB N N 8  
A1L4W C9  C10 SING N N 9  
A1L4W C10 N1  SING N N 10 
A1L4W C1  C2  DOUB Y N 11 
A1L4W C1  C6  SING Y N 12 
A1L4W C2  C3  SING Y N 13 
A1L4W N1  O2  SING N N 14 
A1L4W N1  C11 SING N N 15 
A1L4W C6  C5  DOUB Y N 16 
A1L4W C3  C4  DOUB Y N 17 
A1L4W C11 C12 SING N N 18 
A1L4W C5  C4  SING Y N 19 
A1L4W C12 C13 SING N N 20 
A1L4W C14 C13 DOUB Y N 21 
A1L4W C14 C15 SING Y N 22 
A1L4W C13 C18 SING Y N 23 
A1L4W C15 C16 DOUB Y N 24 
A1L4W C18 C17 DOUB Y N 25 
A1L4W C16 C17 SING Y N 26 
A1L4W C4  H1  SING N N 27 
A1L4W C5  H2  SING N N 28 
A1L4W C6  H3  SING N N 29 
A1L4W C7  H4  SING N N 30 
A1L4W C8  H5  SING N N 31 
A1L4W C8  H6  SING N N 32 
A1L4W C15 H7  SING N N 33 
A1L4W C17 H8  SING N N 34 
A1L4W C11 H9  SING N N 35 
A1L4W C11 H10 SING N N 36 
A1L4W C12 H11 SING N N 37 
A1L4W C12 H12 SING N N 38 
A1L4W C14 H13 SING N N 39 
A1L4W C16 H14 SING N N 40 
A1L4W C18 H15 SING N N 41 
A1L4W O2  H16 SING N N 42 
A1L4W C9  H17 SING N N 43 
A1L4W C9  H18 SING N N 44 
A1L4W O3  H19 SING N N 45 
A1L4W O5  H20 SING N N 46 
A1L4W C2  H21 SING N N 47 
A1L4W C3  H22 SING N N 48 
# 
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 
A1L4W InChI            InChI                1.06  "InChI=1S/C18H22NO5P/c20-18(19(21)14-13-15-7-3-1-4-8-15)12-11-17(25(22,23)24)16-9-5-2-6-10-16/h1-10,17,21H,11-14H2,(H2,22,23,24)/t17-/m0/s1" 
A1L4W InChIKey         InChI                1.06  WKIFTRBJCIJURK-KRWDZBQOSA-N                                                                                                                  
A1L4W SMILES_CANONICAL CACTVS               3.385 "ON(CCc1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O"                                                                                           
A1L4W SMILES           CACTVS               3.385 "ON(CCc1ccccc1)C(=O)CC[CH](c2ccccc2)[P](O)(O)=O"                                                                                             
A1L4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN(C(=O)CC[C@@H](c2ccccc2)P(=O)(O)O)O"                                                                                           
A1L4W SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN(C(=O)CCC(c2ccccc2)P(=O)(O)O)O"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L4W 
_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(2-phenylethyl)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 
A1L4W "Create component" 2024-10-15 PDBJ 
A1L4W "Initial release"  2025-10-22 RCSB 
# 
