data_A1L0M
# 
_chem_comp.id                                    A1L0M 
_chem_comp.name                                  "(4-methoxycarbonylphenyl)-(2-phenylmethoxyethoxy)phosphinic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 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                        350.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0M 
_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        8Z2J 
_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 
A1L0M CAA C1  C 0 1 Y N N N N N 24.952 -14.050 23.245 3.847  0.770  0.123  CAA A1L0M 1  
A1L0M CAB C2  C 0 1 Y N N N N N 25.206 -13.277 22.116 4.058  -0.336 -0.702 CAB A1L0M 2  
A1L0M CAC C3  C 0 1 Y N N N N N 24.162 -12.919 21.260 3.068  -1.286 -0.844 CAC A1L0M 3  
A1L0M CAD C4  C 0 1 Y N N N N N 22.880 -13.369 21.533 1.868  -1.145 -0.169 CAD A1L0M 4  
A1L0M CAI C5  C 0 1 N N N N N N 19.003 -13.676 21.262 -1.918 -2.744 0.546  CAI A1L0M 5  
A1L0M CAJ C6  C 0 1 N N N N N N 18.373 -14.414 22.462 -2.986 -1.993 1.344  CAJ A1L0M 6  
A1L0M CAL C7  C 0 1 N N N N N N 19.807 -14.357 24.371 -4.412 -0.068 1.268  CAL A1L0M 7  
A1L0M CAM C8  C 0 1 Y N N N N N 19.483 -14.994 25.570 -4.782 1.113  0.407  CAM A1L0M 8  
A1L0M CAN C9  C 0 1 Y N N N N N 18.188 -15.442 25.823 -5.805 1.001  -0.516 CAN A1L0M 9  
A1L0M CAO C10 C 0 1 Y N N N N N 17.911 -16.080 27.032 -6.144 2.084  -1.306 CAO A1L0M 10 
A1L0M CAP C11 C 0 1 Y N N N N N 18.913 -16.269 27.982 -5.460 3.278  -1.172 CAP A1L0M 11 
A1L0M CAQ C12 C 0 1 Y N N N N N 20.207 -15.825 27.727 -4.438 3.389  -0.249 CAQ A1L0M 12 
A1L0M CAR C13 C 0 1 Y N N N N N 20.487 -15.188 26.520 -4.102 2.308  0.544  CAR A1L0M 13 
A1L0M CAS C14 C 0 1 Y N N N N N 22.632 -14.124 22.667 1.652  -0.051 0.650  CAS A1L0M 14 
A1L0M CAT C15 C 0 1 Y N N N N N 23.664 -14.472 23.522 2.633  0.907  0.801  CAT A1L0M 15 
A1L0M CAU C16 C 0 1 N N N N N N 25.964 -14.440 24.108 4.905  1.789  0.284  CAU A1L0M 16 
A1L0M CAX C17 C 0 1 N N N N N N 27.208 -16.111 23.223 7.068  2.693  -0.165 CAX A1L0M 17 
A1L0M OAF O1  O 0 1 N N N N N N 21.479 -11.626 19.977 0.234  -2.588 -1.924 OAF A1L0M 18 
A1L0M OAG O2  O 0 1 N N N N N N 21.239 -14.082 19.438 1.042  -3.685 0.200  OAG A1L0M 19 
A1L0M OAH O3  O 0 1 N N N N N N 20.300 -13.188 21.613 -0.754 -1.925 0.421  OAH A1L0M 20 
A1L0M OAK O4  O 0 1 N N N N N N 18.658 -13.786 23.728 -3.410 -0.844 0.608  OAK A1L0M 21 
A1L0M OAV O5  O 0 1 N N N N N N 25.732 -14.653 25.300 4.720  2.747  1.007  OAV A1L0M 22 
A1L0M OAW O6  O 0 1 N N N N N N 27.154 -14.704 23.499 6.074  1.654  -0.370 OAW A1L0M 23 
A1L0M PAE P1  P 0 1 N N N N N N 21.537 -12.982 20.571 0.572  -2.399 -0.361 PAE A1L0M 24 
A1L0M H1  H1  H 0 1 N N N N N N 26.214 -12.953 21.901 4.994  -0.447 -1.229 H1  A1L0M 25 
A1L0M H2  H2  H 0 1 N N N N N N 24.351 -12.299 20.396 3.230  -2.142 -1.482 H2  A1L0M 26 
A1L0M H3  H3  H 0 1 N N N N N N 18.361 -12.830 20.977 -1.659 -3.667 1.065  H3  A1L0M 27 
A1L0M H4  H4  H 0 1 N N N N N N 19.093 -14.371 20.414 -2.304 -2.981 -0.445 H4  A1L0M 28 
A1L0M H5  H5  H 0 1 N N N N N N 17.282 -14.441 22.323 -3.839 -2.649 1.515  H5  A1L0M 29 
A1L0M H6  H6  H 0 1 N N N N N N 18.765 -15.442 22.485 -2.571 -1.679 2.301  H6  A1L0M 30 
A1L0M H7  H7  H 0 1 N N N N N N 20.263 -15.093 23.692 -4.026 0.287  2.224  H7  A1L0M 31 
A1L0M H8  H8  H 0 1 N N N N N N 20.530 -13.555 24.581 -5.295 -0.684 1.438  H8  A1L0M 32 
A1L0M H9  H9  H 0 1 N N N N N N 17.407 -15.297 25.091 -6.339 0.068  -0.621 H9  A1L0M 33 
A1L0M H10 H10 H 0 1 N N N N N N 16.910 -16.431 27.234 -6.943 1.997  -2.028 H10 A1L0M 34 
A1L0M H11 H11 H 0 1 N N N N N N 18.685 -16.760 28.916 -5.725 4.124  -1.790 H11 A1L0M 35 
A1L0M H12 H12 H 0 1 N N N N N N 20.988 -15.973 28.459 -3.904 4.322  -0.145 H12 A1L0M 36 
A1L0M H13 H13 H 0 1 N N N N N N 21.490 -14.841 26.318 -3.306 2.397  1.269  H13 A1L0M 37 
A1L0M H14 H14 H 0 1 N N N N N N 21.624 -14.444 22.887 0.713  0.054  1.173  H14 A1L0M 38 
A1L0M H15 H15 H 0 1 N N N N N N 23.465 -15.069 24.400 2.465  1.758  1.444  H15 A1L0M 39 
A1L0M H16 H16 H 0 1 N N N N N N 28.161 -16.352 22.730 7.960  2.463  -0.748 H16 A1L0M 40 
A1L0M H17 H17 H 0 1 N N N N N N 27.131 -16.673 24.166 6.662  3.652  -0.485 H17 A1L0M 41 
A1L0M H18 H18 H 0 1 N N N N N N 26.373 -16.387 22.562 7.328  2.743  0.892  H18 A1L0M 42 
A1L0M H19 H19 H 0 1 N N N N N N 21.278 -11.694 19.051 -0.081 -1.783 -2.358 H19 A1L0M 43 
# 
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 
A1L0M OAG PAE DOUB N N 1  
A1L0M OAF PAE SING N N 2  
A1L0M PAE CAD SING N N 3  
A1L0M PAE OAH SING N N 4  
A1L0M CAC CAD DOUB Y N 5  
A1L0M CAC CAB SING Y N 6  
A1L0M CAI OAH SING N N 7  
A1L0M CAI CAJ SING N N 8  
A1L0M CAD CAS SING Y N 9  
A1L0M CAB CAA DOUB Y N 10 
A1L0M CAJ OAK SING N N 11 
A1L0M CAS CAT DOUB Y N 12 
A1L0M CAX OAW SING N N 13 
A1L0M CAA CAT SING Y N 14 
A1L0M CAA CAU SING N N 15 
A1L0M OAW CAU SING N N 16 
A1L0M OAK CAL SING N N 17 
A1L0M CAU OAV DOUB N N 18 
A1L0M CAL CAM SING N N 19 
A1L0M CAM CAN DOUB Y N 20 
A1L0M CAM CAR SING Y N 21 
A1L0M CAN CAO SING Y N 22 
A1L0M CAR CAQ DOUB Y N 23 
A1L0M CAO CAP DOUB Y N 24 
A1L0M CAQ CAP SING Y N 25 
A1L0M CAB H1  SING N N 26 
A1L0M CAC H2  SING N N 27 
A1L0M CAI H3  SING N N 28 
A1L0M CAI H4  SING N N 29 
A1L0M CAJ H5  SING N N 30 
A1L0M CAJ H6  SING N N 31 
A1L0M CAL H7  SING N N 32 
A1L0M CAL H8  SING N N 33 
A1L0M CAN H9  SING N N 34 
A1L0M CAO H10 SING N N 35 
A1L0M CAP H11 SING N N 36 
A1L0M CAQ H12 SING N N 37 
A1L0M CAR H13 SING N N 38 
A1L0M CAS H14 SING N N 39 
A1L0M CAT H15 SING N N 40 
A1L0M CAX H16 SING N N 41 
A1L0M CAX H17 SING N N 42 
A1L0M CAX H18 SING N N 43 
A1L0M OAF H19 SING N N 44 
# 
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 
A1L0M InChI            InChI                1.06  "InChI=1S/C17H19O6P/c1-21-17(18)15-7-9-16(10-8-15)24(19,20)23-12-11-22-13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,19,20)" 
A1L0M InChIKey         InChI                1.06  XPCSDQWUXIAMMN-UHFFFAOYSA-N                                                                                             
A1L0M SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1ccc(cc1)[P](O)(=O)OCCOCc2ccccc2"                                                                              
A1L0M SMILES           CACTVS               3.385 "COC(=O)c1ccc(cc1)[P](O)(=O)OCCOCc2ccccc2"                                                                              
A1L0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(cc1)P(=O)(O)OCCOCc2ccccc2"                                                                                
A1L0M SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(cc1)P(=O)(O)OCCOCc2ccccc2"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L0M 
_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-methoxycarbonylphenyl)-(2-phenylmethoxyethoxy)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 
A1L0M "Create component" 2024-04-15 PDBJ 
A1L0M "Initial release"  2024-11-06 RCSB 
# 
