data_A1L0N
# 
_chem_comp.id                                    A1L0N 
_chem_comp.name                                  "4-[2-hydroxyethyloxy(oxidanyl)phosphoryl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 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                        246.154 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0N 
_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        8Z2H 
_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 
A1L0N CAA C1  C 0 1 Y N N N N N 64.176 43.731 10.384 2.894  0.260  0.007  CAA A1L0N 1  
A1L0N CAB C2  C 0 1 Y N N N N N 63.193 43.004 9.728  2.553  -1.081 -0.181 CAB A1L0N 2  
A1L0N CAC C3  C 0 1 Y N N N N N 63.423 41.678 9.377  1.228  -1.462 -0.163 CAC A1L0N 3  
A1L0N CAD C4  C 0 1 Y N N N N N 64.641 41.085 9.678  0.236  -0.519 0.041  CAD A1L0N 4  
A1L0N CAG C5  C 0 1 N N N N N N 65.355 37.200 10.572 -3.863 0.198  0.331  CAG A1L0N 5  
A1L0N CAH C6  C 0 1 N N N N N N 66.809 36.872 10.931 -4.443 1.611  0.418  CAH A1L0N 6  
A1L0N CAL C7  C 0 1 Y N N N N N 65.616 41.813 10.335 0.566  0.812  0.228  CAL A1L0N 7  
A1L0N CAM C8  C 0 1 Y N N N N N 65.388 43.135 10.685 1.888  1.207  0.212  CAM A1L0N 8  
A1L0N CAN C9  C 0 1 N N N N N N 63.964 45.059 10.736 4.311  0.675  -0.005 CAN A1L0N 9  
A1L0N OAF O1  O 0 1 N N N N N N 65.138 38.617 10.604 -2.444 0.273  0.184  OAF A1L0N 10 
A1L0N OAI O2  O 0 1 N N N N N N 66.859 35.668 11.709 -4.226 2.292  -0.820 OAI A1L0N 11 
A1L0N OAJ O3  O 0 1 N N N N N N 63.580 38.890 8.651  -1.850 -1.814 -1.300 OAJ A1L0N 12 
A1L0N OAK O4  O 0 1 N N N N N N 66.089 39.137 8.384  -1.743 -1.920 1.219  OAK A1L0N 13 
A1L0N OAO O5  O 0 1 N N N N N N 64.945 45.807 10.938 5.279  -0.241 -0.203 OAO A1L0N 14 
A1L0N OAP O6  O 0 1 N N N N N N 62.805 45.515 10.830 4.604  1.841  0.164  OAP A1L0N 15 
A1L0N PAE P1  P 0 1 N N N N N N 64.940 39.462 9.254  -1.505 -1.029 0.062  PAE A1L0N 16 
A1L0N H1  H1  H 0 1 N N N N N N 62.248 43.469 9.490  3.326  -1.818 -0.341 H1  A1L0N 17 
A1L0N H2  H2  H 0 1 N N N N N N 62.655 41.111 8.871  0.963  -2.499 -0.309 H2  A1L0N 18 
A1L0N H3  H3  H 0 1 N N N N N N 64.685 36.715 11.297 -4.106 -0.351 1.240  H3  A1L0N 19 
A1L0N H4  H4  H 0 1 N N N N N N 65.138 36.823 9.562  -4.290 -0.318 -0.530 H4  A1L0N 20 
A1L0N H5  H5  H 0 1 N N N N N N 67.391 36.734 10.008 -5.513 1.553  0.618  H5  A1L0N 21 
A1L0N H6  H6  H 0 1 N N N N N N 67.237 37.701 11.514 -3.951 2.156  1.224  H6  A1L0N 22 
A1L0N H7  H7  H 0 1 N N N N N N 66.561 41.349 10.577 -0.213 1.543  0.386  H7  A1L0N 23 
A1L0N H8  H8  H 0 1 N N N N N N 66.156 43.700 11.192 2.144  2.245  0.363  H8  A1L0N 24 
A1L0N H9  H9  H 0 1 N N N N N N 67.762 35.470 11.929 -4.568 3.196  -0.836 H9  A1L0N 25 
A1L0N H10 H10 H 0 1 N N N N N N 63.760 38.440 7.834  -1.717 -1.289 -2.102 H10 A1L0N 26 
A1L0N H11 H11 H 0 1 N N N N N N 64.639 46.681 11.150 6.192  0.078  -0.202 H11 A1L0N 27 
# 
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 
A1L0N OAK PAE DOUB N N 1  
A1L0N OAJ PAE SING N N 2  
A1L0N PAE CAD SING N N 3  
A1L0N PAE OAF SING N N 4  
A1L0N CAC CAD DOUB Y N 5  
A1L0N CAC CAB SING Y N 6  
A1L0N CAD CAL SING Y N 7  
A1L0N CAB CAA DOUB Y N 8  
A1L0N CAL CAM DOUB Y N 9  
A1L0N CAA CAM SING Y N 10 
A1L0N CAA CAN SING N N 11 
A1L0N CAG OAF SING N N 12 
A1L0N CAG CAH SING N N 13 
A1L0N CAN OAP DOUB N N 14 
A1L0N CAN OAO SING N N 15 
A1L0N CAH OAI SING N N 16 
A1L0N CAB H1  SING N N 17 
A1L0N CAC H2  SING N N 18 
A1L0N CAG H3  SING N N 19 
A1L0N CAG H4  SING N N 20 
A1L0N CAH H5  SING N N 21 
A1L0N CAH H6  SING N N 22 
A1L0N CAL H7  SING N N 23 
A1L0N CAM H8  SING N N 24 
A1L0N OAI H9  SING N N 25 
A1L0N OAJ H10 SING N N 26 
A1L0N OAO H11 SING N N 27 
# 
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 
A1L0N InChI            InChI                1.06  "InChI=1S/C9H11O6P/c10-5-6-15-16(13,14)8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2,(H,11,12)(H,13,14)" 
A1L0N InChIKey         InChI                1.06  PTVSEGAIJIELFJ-UHFFFAOYSA-N                                                                     
A1L0N SMILES_CANONICAL CACTVS               3.385 "OCCO[P](O)(=O)c1ccc(cc1)C(O)=O"                                                                
A1L0N SMILES           CACTVS               3.385 "OCCO[P](O)(=O)c1ccc(cc1)C(O)=O"                                                                
A1L0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)O)P(=O)(O)OCCO"                                                                  
A1L0N SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)O)P(=O)(O)OCCO"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L0N 
_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-[2-hydroxyethyloxy(oxidanyl)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 
A1L0N "Create component" 2024-04-15 PDBJ 
A1L0N "Initial release"  2024-11-06 RCSB 
# 
