data_A1INH
# 
_chem_comp.id                                    A1INH 
_chem_comp.name                                  "ethoxy-[2-(4-pentylphenyl)sulfanylethyl]phosphinous acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H25 O2 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        300.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INH 
_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        9GOD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1INH C1  C1  C 0 1 N N N N N N 17.938 -61.557 -105.297 8.888  -1.997 0.572  C1  A1INH 1  
A1INH C2  C2  C 0 1 N N N N N N 17.885 -61.723 -106.795 7.457  -1.615 0.957  C2  A1INH 2  
A1INH C3  C3  C 0 1 N N N N N N 17.170 -62.971 -107.239 6.803  -0.859 -0.201 C3  A1INH 3  
A1INH C4  C4  C 0 1 N N N N N N 15.661 -62.948 -106.970 5.372  -0.477 0.183  C4  A1INH 4  
A1INH C5  C5  C 0 1 N N N N N N 15.070 -64.066 -106.102 4.717  0.279  -0.975 C5  A1INH 5  
A1INH C6  C6  C 0 1 Y N N N N N 16.062 -64.811 -105.246 3.308  0.656  -0.596 C6  A1INH 6  
A1INH C7  C7  C 0 1 Y N N N N N 16.281 -64.443 -103.925 3.061  1.865  0.029  C7  A1INH 7  
A1INH C8  C8  C 0 1 Y N N N N N 17.210 -65.102 -103.139 1.771  2.213  0.378  C8  A1INH 8  
A1INH C11 C9  C 0 1 Y N N N N N 16.804 -65.862 -105.770 2.264  -0.206 -0.879 C11 A1INH 9  
A1INH C12 C10 C 0 1 N N N N N N 20.439 -65.715 -102.741 -1.896 0.361  -0.020 C12 A1INH 10 
A1INH C15 C11 C 0 1 N N N N N N 23.852 -65.360 -107.498 -8.048 -0.958 1.156  C15 A1INH 11 
A1INH C9  C12 C 0 1 Y N N N N N 17.930 -66.167 -103.671 0.721  1.347  0.100  C9  A1INH 12 
A1INH C10 C13 C 0 1 Y N N N N N 17.739 -66.529 -105.001 0.971  0.136  -0.534 C10 A1INH 13 
A1INH S1  S1  S 0 1 N N N N N N 19.145 -66.985 -102.705 -0.927 1.787  0.543  S1  A1INH 14 
A1INH C13 C14 C 0 1 N N N N N N 21.424 -65.989 -103.851 -3.375 0.591  0.297  C13 A1INH 15 
A1INH P1  P1  P 0 1 N N R N N N 22.697 -64.723 -103.934 -4.348 -0.842 -0.269 P1  A1INH 16 
A1INH O1  O1  O 0 1 N N N N N N 22.152 -63.403 -103.538 -4.716 -0.422 -1.779 O1  A1INH 17 
A1INH O2  O2  O 0 1 N N N N N N 23.217 -64.616 -105.396 -5.749 -0.617 0.492  O2  A1INH 18 
A1INH C14 C15 C 0 1 N N N N N N 23.824 -65.740 -106.071 -6.893 -1.447 0.280  C14 A1INH 19 
A1INH H1  H1  H 0 1 N N N N N N 18.473 -60.628 -105.049 8.869  -2.634 -0.313 H1  A1INH 20 
A1INH H2  H2  H 0 1 N N N N N N 16.914 -61.509 -104.897 9.460  -1.094 0.358  H2  A1INH 21 
A1INH H3  H3  H 0 1 N N N N N N 18.466 -62.413 -104.852 9.355  -2.536 1.397  H3  A1INH 22 
A1INH H4  H4  H 0 1 N N N N N N 18.916 -61.758 -107.177 6.885  -2.517 1.171  H4  A1INH 23 
A1INH H5  H5  H 0 1 N N N N N N 17.365 -60.853 -107.223 7.477  -0.978 1.841  H5  A1INH 24 
A1INH H6  H6  H 0 1 N N N N N N 17.605 -63.829 -106.704 7.375  0.044  -0.416 H6  A1INH 25 
A1INH H7  H7  H 0 1 N N N N N N 17.328 -63.095 -108.321 6.783  -1.495 -1.086 H7  A1INH 26 
A1INH H8  H8  H 0 1 N N N N N N 15.431 -61.993 -106.475 4.800  -1.379 0.398  H8  A1INH 27 
A1INH H9  H9  H 0 1 N N N N N N 15.154 -62.987 -107.945 5.391  0.160  1.068  H9  A1INH 28 
A1INH H10 H10 H 0 1 N N N N N N 14.317 -63.618 -105.437 5.289  1.182  -1.189 H10 A1INH 29 
A1INH H11 H11 H 0 1 N N N N N N 14.584 -64.793 -106.769 4.698  -0.357 -1.859 H11 A1INH 30 
A1INH H12 H12 H 0 1 N N N N N N 15.715 -63.626 -103.503 3.879  2.537  0.245  H12 A1INH 31 
A1INH H13 H13 H 0 1 N N N N N N 17.375 -64.791 -102.118 1.580  3.157  0.866  H13 A1INH 32 
A1INH H14 H14 H 0 1 N N N N N N 16.648 -66.163 -106.795 2.460  -1.147 -1.371 H14 A1INH 33 
A1INH H15 H15 H 0 1 N N N N N N 20.971 -65.714 -101.778 -1.770 0.238  -1.096 H15 A1INH 34 
A1INH H16 H16 H 0 1 N N N N N N 19.975 -64.731 -102.905 -1.551 -0.538 0.491  H16 A1INH 35 
A1INH H17 H17 H 0 1 N N N N N N 24.305 -66.172 -108.085 -7.753 -1.006 2.205  H17 A1INH 36 
A1INH H18 H18 H 0 1 N N N N N N 22.825 -65.181 -107.850 -8.292 0.071  0.894  H18 A1INH 37 
A1INH H19 H19 H 0 1 N N N N N N 24.447 -64.443 -107.621 -8.920 -1.592 0.995  H19 A1INH 38 
A1INH H20 H20 H 0 1 N N N N N N 18.321 -67.330 -105.432 0.157  -0.538 -0.755 H20 A1INH 39 
A1INH H21 H21 H 0 1 N N N N N N 20.884 -66.015 -104.809 -3.501 0.715  1.373  H21 A1INH 40 
A1INH H22 H22 H 0 1 N N N N N N 21.901 -66.964 -103.672 -3.720 1.490  -0.214 H22 A1INH 41 
A1INH H23 H23 H 0 1 N N N N N N 21.829 -63.448 -102.646 -5.246 -1.078 -2.252 H23 A1INH 42 
A1INH H24 H24 H 0 1 N N N N N N 23.223 -66.649 -105.925 -6.648 -2.476 0.543  H24 A1INH 43 
A1INH H25 H25 H 0 1 N N N N N N 24.844 -65.911 -105.696 -7.187 -1.400 -0.768 H25 A1INH 44 
# 
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 
A1INH C15 C14 SING N N 1  
A1INH C3  C4  SING N N 2  
A1INH C3  C2  SING N N 3  
A1INH C4  C5  SING N N 4  
A1INH C2  C1  SING N N 5  
A1INH C5  C6  SING N N 6  
A1INH C14 O2  SING N N 7  
A1INH C11 C6  DOUB Y N 8  
A1INH C11 C10 SING Y N 9  
A1INH O2  P1  SING N N 10 
A1INH C6  C7  SING Y N 11 
A1INH C10 C9  DOUB Y N 12 
A1INH P1  C13 SING N N 13 
A1INH P1  O1  SING N N 14 
A1INH C7  C8  DOUB Y N 15 
A1INH C13 C12 SING N N 16 
A1INH C9  C8  SING Y N 17 
A1INH C9  S1  SING N N 18 
A1INH C12 S1  SING N N 19 
A1INH C1  H1  SING N N 20 
A1INH C1  H2  SING N N 21 
A1INH C1  H3  SING N N 22 
A1INH C2  H4  SING N N 23 
A1INH C2  H5  SING N N 24 
A1INH C3  H6  SING N N 25 
A1INH C3  H7  SING N N 26 
A1INH C4  H8  SING N N 27 
A1INH C4  H9  SING N N 28 
A1INH C5  H10 SING N N 29 
A1INH C5  H11 SING N N 30 
A1INH C7  H12 SING N N 31 
A1INH C8  H13 SING N N 32 
A1INH C11 H14 SING N N 33 
A1INH C12 H15 SING N N 34 
A1INH C12 H16 SING N N 35 
A1INH C15 H17 SING N N 36 
A1INH C15 H18 SING N N 37 
A1INH C15 H19 SING N N 38 
A1INH C10 H20 SING N N 39 
A1INH C13 H21 SING N N 40 
A1INH C13 H22 SING N N 41 
A1INH O1  H23 SING N N 42 
A1INH C14 H24 SING N N 43 
A1INH C14 H25 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 
A1INH InChI            InChI                1.06  "InChI=1S/C15H25O2PS/c1-3-5-6-7-14-8-10-15(11-9-14)19-13-12-18(16)17-4-2/h8-11,16H,3-7,12-13H2,1-2H3/t18-/m1/s1" 
A1INH InChIKey         InChI                1.06  FXKUIYATLFLECN-GOSISDBHSA-N                                                                                      
A1INH SMILES_CANONICAL CACTVS               3.385 "CCCCCc1ccc(SCC[P@](O)OCC)cc1"                                                                                   
A1INH SMILES           CACTVS               3.385 "CCCCCc1ccc(SCC[P](O)OCC)cc1"                                                                                    
A1INH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCc1ccc(cc1)SCC[P@](O)OCC"                                                                                   
A1INH SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCc1ccc(cc1)SCCP(O)OCC"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1INH 
_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        "ethoxy-[2-(4-pentylphenyl)sulfanylethyl]phosphinous 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 
A1INH "Create component" 2024-09-09 PDBE 
A1INH "Modify PCM"       2024-09-27 PDBE 
A1INH "Initial release"  2025-07-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1INH 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               P1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
