data_A1L0L
# 
_chem_comp.id                                    A1L0L 
_chem_comp.name                                  "2-hydroxyethyloxy-(4-methoxycarbonylphenyl)phosphinic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 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                        260.180 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0L 
_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        8Z2I 
_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 
A1L0L CAA C1  C 0 1 Y N N N N N 88.165 31.202 -10.037 -2.567 -0.123 0.020  CAA A1L0L 1  
A1L0L CAB C2  C 0 1 Y N N N N N 88.171 30.583 -8.794  -2.105 -1.428 0.194  CAB A1L0L 2  
A1L0L CAC C3  C 0 1 Y N N N N N 87.039 29.926 -8.331  -0.750 -1.686 0.165  CAC A1L0L 3  
A1L0L CAD C4  C 0 1 Y N N N N N 85.890 29.894 -9.104  0.150  -0.655 -0.036 CAD A1L0L 4  
A1L0L CAI C5  C 0 1 N N N N N N 82.678 29.590 -10.335 4.165  0.436  -0.342 CAI A1L0L 5  
A1L0L CAJ C6  C 0 1 N N N N N N 81.224 29.237 -10.062 4.612  1.898  -0.419 CAJ A1L0L 6  
A1L0L CAL C7  C 0 1 Y N N N N N 85.890 30.512 -10.346 -0.302 0.642  -0.208 CAL A1L0L 7  
A1L0L CAM C8  C 0 1 Y N N N N N 87.020 31.167 -10.814 -1.654 0.914  -0.182 CAM A1L0L 8  
A1L0L CAN C9  C 0 1 N N N N N N 89.290 31.864 -10.513 -4.017 0.160  0.044  CAN A1L0L 9  
A1L0L CAP C10 C 0 1 N N N N N N 91.175 30.498 -10.258 -5.897 1.625  -0.089 CAP A1L0L 10 
A1L0L OAF O1  O 0 1 N N N N N N 84.620 27.911 -7.614  2.355  -1.765 1.282  OAF A1L0L 11 
A1L0L OAG O2  O 0 1 N N N N N N 83.478 30.091 -7.819  2.242  -1.859 -1.238 OAG A1L0L 12 
A1L0L OAH O3  O 0 1 N N N N N N 83.560 28.624 -9.761  2.745  0.380  -0.187 OAH A1L0L 13 
A1L0L OAK O4  O 0 1 N N N N N N 80.385 30.275 -10.556 4.342  2.545  0.826  OAK A1L0L 14 
A1L0L OAO O5  O 0 1 N N N N N N 90.216 31.088 -11.142 -4.460 1.421  -0.124 OAO A1L0L 15 
A1L0L OAQ O6  O 0 1 N N N N N N 89.383 33.083 -10.411 -4.810 -0.744 0.215  OAQ A1L0L 16 
A1L0L PAE P1  P 0 1 N N N N N N 84.452 29.061 -8.515  1.930  -1.003 -0.071 PAE A1L0L 17 
A1L0L H1  H1  H 0 1 N N N N N N 89.062 30.613 -8.184  -2.806 -2.235 0.351  H1  A1L0L 18 
A1L0L H2  H2  H 0 1 N N N N N N 87.054 29.439 -7.367  -0.391 -2.696 0.300  H2  A1L0L 19 
A1L0L H3  H3  H 0 1 N N N N N N 82.841 29.624 -11.422 4.451  -0.080 -1.258 H3  A1L0L 20 
A1L0L H4  H4  H 0 1 N N N N N N 82.895 30.577 -9.901  4.643  -0.045 0.512  H4  A1L0L 21 
A1L0L H5  H5  H 0 1 N N N N N N 81.071 29.125 -8.978  5.681  1.940  -0.626 H5  A1L0L 22 
A1L0L H6  H6  H 0 1 N N N N N N 80.975 28.292 -10.567 4.068  2.402  -1.217 H6  A1L0L 23 
A1L0L H7  H7  H 0 1 N N N N N N 84.999 30.483 -10.956 0.406  1.443  -0.364 H7  A1L0L 24 
A1L0L H8  H8  H 0 1 N N N N N N 87.006 31.648 -11.781 -2.005 1.926  -0.317 H8  A1L0L 25 
A1L0L H9  H9  H 0 1 N N N N N N 91.884 29.890 -10.839 -6.366 1.042  -0.882 H9  A1L0L 26 
A1L0L H10 H10 H 0 1 N N N N N N 91.721 31.292 -9.727  -6.286 1.305  0.877  H10 A1L0L 27 
A1L0L H11 H11 H 0 1 N N N N N N 90.656 29.859 -9.528  -6.118 2.683  -0.237 H11 A1L0L 28 
A1L0L H12 H12 H 0 1 N N N N N N 84.109 28.049 -6.825  2.179  -1.262 2.088  H12 A1L0L 29 
A1L0L H13 H13 H 0 1 N N N N N N 79.476 30.056 -10.386 4.600  3.476  0.849  H13 A1L0L 30 
# 
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 
A1L0L OAO CAN SING N N 1  
A1L0L OAO CAP SING N N 2  
A1L0L CAM CAL DOUB Y N 3  
A1L0L CAM CAA SING Y N 4  
A1L0L OAK CAJ SING N N 5  
A1L0L CAN OAQ DOUB N N 6  
A1L0L CAN CAA SING N N 7  
A1L0L CAL CAD SING Y N 8  
A1L0L CAI CAJ SING N N 9  
A1L0L CAI OAH SING N N 10 
A1L0L CAA CAB DOUB Y N 11 
A1L0L OAH PAE SING N N 12 
A1L0L CAD PAE SING N N 13 
A1L0L CAD CAC DOUB Y N 14 
A1L0L CAB CAC SING Y N 15 
A1L0L PAE OAG DOUB N N 16 
A1L0L PAE OAF SING N N 17 
A1L0L CAB H1  SING N N 18 
A1L0L CAC H2  SING N N 19 
A1L0L CAI H3  SING N N 20 
A1L0L CAI H4  SING N N 21 
A1L0L CAJ H5  SING N N 22 
A1L0L CAJ H6  SING N N 23 
A1L0L CAL H7  SING N N 24 
A1L0L CAM H8  SING N N 25 
A1L0L CAP H9  SING N N 26 
A1L0L CAP H10 SING N N 27 
A1L0L CAP H11 SING N N 28 
A1L0L OAF H12 SING N N 29 
A1L0L OAK H13 SING N N 30 
# 
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 
A1L0L InChI            InChI                1.06  "InChI=1S/C10H13O6P/c1-15-10(12)8-2-4-9(5-3-8)17(13,14)16-7-6-11/h2-5,11H,6-7H2,1H3,(H,13,14)" 
A1L0L InChIKey         InChI                1.06  AQWCOZWQBGLFLN-UHFFFAOYSA-N                                                                    
A1L0L SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1ccc(cc1)[P](O)(=O)OCCO"                                                              
A1L0L SMILES           CACTVS               3.385 "COC(=O)c1ccc(cc1)[P](O)(=O)OCCO"                                                              
A1L0L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(cc1)P(=O)(O)OCCO"                                                                
A1L0L SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(cc1)P(=O)(O)OCCO"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L0L 
_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        "2-hydroxyethyloxy-(4-methoxycarbonylphenyl)phosphinic 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 
A1L0L "Create component" 2024-04-15 PDBJ 
A1L0L "Initial release"  2024-11-06 RCSB 
# 
