data_A1L0O
# 
_chem_comp.id                                    A1L0O 
_chem_comp.name                                  "4-[oxidanyl(2-phenylmethoxyethoxy)phosphoryl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        336.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0O 
_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        8Z2K 
_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 
A1L0O C10  C1  C 0 1 N N N N N N 70.285 35.181 11.038 -4.090 0.449  -1.148 C10  A1L0O 1  
A1L0O C13  C2  C 0 1 Y N N N N N 70.587 31.694 12.507 -5.800 -1.839 1.321  C13  A1L0O 2  
A1L0O C15  C3  C 0 1 Y N N N N N 70.102 33.217 14.288 -4.263 -3.136 0.022  C15  A1L0O 3  
A1L0O C20  C4  C 0 1 Y N N N N N 68.009 43.141 9.887  2.579  -1.418 -0.511 C20  A1L0O 4  
A1L0O C21  C5  C 0 1 N N N N N N 66.572 45.134 10.412 4.784  -2.527 -0.174 C21  A1L0O 5  
A1L0O C01  C6  C 0 1 Y N N N N N 66.741 43.681 9.973  3.895  -1.354 -0.047 C01  A1L0O 6  
A1L0O C02  C7  C 0 1 Y N N N N N 65.640 42.898 9.662  4.366  -0.176 0.536  C02  A1L0O 7  
A1L0O C03  C8  C 0 1 Y N N N N N 65.809 41.578 9.264  3.531  0.915  0.650  C03  A1L0O 8  
A1L0O C04  C9  C 0 1 Y N N N N N 67.081 41.036 9.172  2.229  0.845  0.189  C04  A1L0O 9  
A1L0O C07  C10 C 0 1 N N N N N N 68.767 37.419 9.868  -1.376 2.876  -0.348 C07  A1L0O 10 
A1L0O C08  C11 C 0 1 N N N N N N 68.225 36.130 10.477 -2.542 2.278  -1.138 C08  A1L0O 11 
A1L0O C11  C12 C 0 1 Y N N N N N 70.308 34.027 12.037 -4.485 -0.787 -0.381 C11  A1L0O 12 
A1L0O C12  C13 C 0 1 Y N N N N N 70.564 32.739 11.598 -5.437 -0.705 0.618  C12  A1L0O 13 
A1L0O C14  C14 C 0 1 Y N N N N N 70.356 31.929 13.851 -5.211 -3.054 1.025  C14  A1L0O 14 
A1L0O C16  C15 C 0 1 Y N N N N N 70.080 34.266 13.382 -3.905 -2.004 -0.685 C16  A1L0O 15 
A1L0O C19  C16 C 0 1 Y N N N N N 68.169 41.824 9.490  1.757  -0.317 -0.396 C19  A1L0O 16 
A1L0O O06  O1  O 0 1 N N N N N N 67.792 38.411 9.990  -0.265 1.977  -0.385 O06  A1L0O 17 
A1L0O O09  O2  O 0 1 N N N N N N 69.134 35.094 10.251 -2.997 1.089  -0.488 O09  A1L0O 18 
A1L0O O17  O3  O 0 1 N N N N N N 66.092 38.678 8.079  0.896  2.571  1.776  O17  A1L0O 19 
A1L0O O18  O4  O 0 1 N N N N N N 68.461 39.165 7.635  1.832  3.563  -0.348 O18  A1L0O 20 
A1L0O O22  O5  O 0 1 N N N N N N 67.581 45.816 10.736 5.928  -2.468 0.230  O22  A1L0O 21 
A1L0O O23  O6  O 0 1 N N N N N N 65.427 45.654 10.455 4.326  -3.662 -0.737 O23  A1L0O 22 
A1L0O P05  P1  P 0 1 N N N N N N 67.356 39.266 8.655  1.137  2.286  0.344  P05  A1L0O 23 
A1L0O H101 H1  H 0 0 N N N N N N 71.175 35.126 10.394 -3.792 0.169  -2.159 H101 A1L0O 24 
A1L0O H102 H2  H 0 0 N N N N N N 70.285 36.137 11.582 -4.937 1.133  -1.196 H102 A1L0O 25 
A1L0O H131 H3  H 0 0 N N N N N N 70.786 30.689 12.165 -6.541 -1.775 2.104  H131 A1L0O 26 
A1L0O H151 H4  H 0 0 N N N N N N 69.921 33.405 15.336 -3.809 -4.087 -0.215 H151 A1L0O 27 
A1L0O H201 H5  H 0 0 N N N N N N 68.872 43.743 10.128 2.208  -2.326 -0.963 H201 A1L0O 28 
A1L0O H021 H6  H 0 0 N N N N N N 64.647 43.316 9.729  5.383  -0.120 0.897  H021 A1L0O 29 
A1L0O H031 H7  H 0 0 N N N N N N 64.947 40.973 9.026  3.894  1.827  1.102  H031 A1L0O 30 
A1L0O H072 H8  H 0 0 N N N N N N 69.001 37.258 8.805  -1.087 3.829  -0.793 H072 A1L0O 31 
A1L0O H071 H9  H 0 0 N N N N N N 69.678 37.727 10.402 -1.680 3.035  0.686  H071 A1L0O 32 
A1L0O H081 H10 H 0 0 N N N N N N 68.085 36.266 11.560 -3.357 3.001  -1.185 H081 A1L0O 33 
A1L0O H082 H11 H 0 0 N N N N N N 67.260 35.881 10.011 -2.211 2.037  -2.148 H082 A1L0O 34 
A1L0O H121 H12 H 0 0 N N N N N N 70.745 32.550 10.550 -5.898 0.244  0.849  H121 A1L0O 35 
A1L0O H141 H13 H 0 0 N N N N N N 70.374 31.111 14.556 -5.492 -3.939 1.577  H141 A1L0O 36 
A1L0O H161 H14 H 0 0 N N N N N N 69.885 35.271 13.726 -3.171 -2.070 -1.474 H161 A1L0O 37 
A1L0O H191 H15 H 0 0 N N N N N N 69.163 41.406 9.428  0.739  -0.365 -0.754 H191 A1L0O 38 
A1L0O H1   H16 H 0 1 N N N N N N 68.128 38.753 6.846  2.019  3.447  -1.290 H1   A1L0O 39 
A1L0O H2   H17 H 0 1 N N N N N N 65.499 46.555 10.748 4.944  -4.403 -0.798 H2   A1L0O 40 
# 
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 
A1L0O C01 C02  DOUB Y N 1  
A1L0O C02 C03  SING Y N 2  
A1L0O C03 C04  DOUB Y N 3  
A1L0O C04 P05  SING N N 4  
A1L0O P05 O06  SING N N 5  
A1L0O O06 C07  SING N N 6  
A1L0O C07 C08  SING N N 7  
A1L0O C08 O09  SING N N 8  
A1L0O O09 C10  SING N N 9  
A1L0O C10 C11  SING N N 10 
A1L0O C11 C12  DOUB Y N 11 
A1L0O C12 C13  SING Y N 12 
A1L0O C13 C14  DOUB Y N 13 
A1L0O C14 C15  SING Y N 14 
A1L0O C15 C16  DOUB Y N 15 
A1L0O C11 C16  SING Y N 16 
A1L0O P05 O17  DOUB N N 17 
A1L0O P05 O18  SING N N 18 
A1L0O C04 C19  SING Y N 19 
A1L0O C19 C20  DOUB Y N 20 
A1L0O C01 C20  SING Y N 21 
A1L0O C01 C21  SING N N 22 
A1L0O C21 O22  DOUB N N 23 
A1L0O C21 O23  SING N N 24 
A1L0O C10 H101 SING N N 25 
A1L0O C10 H102 SING N N 26 
A1L0O C13 H131 SING N N 27 
A1L0O C15 H151 SING N N 28 
A1L0O C20 H201 SING N N 29 
A1L0O C02 H021 SING N N 30 
A1L0O C03 H031 SING N N 31 
A1L0O C07 H072 SING N N 32 
A1L0O C07 H071 SING N N 33 
A1L0O C08 H081 SING N N 34 
A1L0O C08 H082 SING N N 35 
A1L0O C12 H121 SING N N 36 
A1L0O C14 H141 SING N N 37 
A1L0O C16 H161 SING N N 38 
A1L0O C19 H191 SING N N 39 
A1L0O O18 H1   SING N N 40 
A1L0O O23 H2   SING N N 41 
# 
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 
A1L0O InChI            InChI                1.06  "InChI=1S/C16H17O6P/c17-16(18)14-6-8-15(9-7-14)23(19,20)22-11-10-21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,17,18)(H,19,20)" 
A1L0O InChIKey         InChI                1.06  YNAKBZQLAJKZSN-UHFFFAOYSA-N                                                                                              
A1L0O SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(cc1)[P](O)(=O)OCCOCc2ccccc2"                                                                                
A1L0O SMILES           CACTVS               3.385 "OC(=O)c1ccc(cc1)[P](O)(=O)OCCOCc2ccccc2"                                                                                
A1L0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COCCOP(=O)(c2ccc(cc2)C(=O)O)O"                                                                                
A1L0O SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COCCOP(=O)(c2ccc(cc2)C(=O)O)O"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L0O 
_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        "4-[oxidanyl(2-phenylmethoxyethoxy)phosphoryl]benzoic 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 
A1L0O "Create component" 2024-04-15 PDBJ 
A1L0O "Initial release"  2024-11-06 RCSB 
# 
