data_A1H8V
# 
_chem_comp.id                                    A1H8V 
_chem_comp.name                                  "[(~{R})-(2-hydroxyphenyl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonylamino)methyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N O5 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-20 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        367.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8V 
_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        9F0R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H8V N1  N1  N 0 1 N N N N N N 15.126 -0.733 7.547  0.357  0.124  0.261  N1  A1H8V 1  
A1H8V C4  C1  C 0 1 Y N N N N N 17.074 -4.496 9.753  3.590  2.715  0.422  C4  A1H8V 2  
A1H8V C5  C2  C 0 1 Y N N N N N 17.227 -3.403 9.010  2.654  1.705  0.540  C5  A1H8V 3  
A1H8V C6  C3  C 0 1 Y N N N N N 16.024 -2.843 8.247  2.636  0.668  -0.374 C6  A1H8V 4  
A1H8V C7  C4  C 0 1 N N R N N N 16.240 -1.603 7.376  1.614  -0.433 -0.245 C7  A1H8V 5  
A1H8V C8  C5  C 0 1 N N N N N N 15.178 0.665  7.829  -0.813 -0.229 -0.306 C8  A1H8V 6  
A1H8V C10 C6  C 0 1 Y N N N N N 12.617 1.109  7.032  -3.317 0.038  -0.290 C10 A1H8V 7  
A1H8V C13 C7  C 0 1 N N N N N N 9.959  0.796  5.863  -5.903 -0.046 -1.385 C13 A1H8V 8  
A1H8V C15 C8  C 0 1 N N N N N N 12.478 0.180  5.814  -3.562 -0.912 -1.452 C15 A1H8V 9  
A1H8V C1  C9  C 0 1 Y N N N N N 14.833 -3.438 8.341  3.557  0.642  -1.410 C1  A1H8V 10 
A1H8V C11 C10 C 0 1 Y N N N N N 11.511 1.959  7.485  -4.335 0.704  0.385  C11 A1H8V 11 
A1H8V C12 C11 C 0 1 N N N N N N 10.131 1.978  6.824  -5.806 0.552  0.020  C12 A1H8V 12 
A1H8V C14 C12 C 0 1 N N N N N N 11.201 0.472  5.022  -5.039 -1.315 -1.451 C14 A1H8V 13 
A1H8V C16 C13 C 0 1 Y N N N N N 11.909 2.805  8.754  -3.907 1.493  1.386  C16 A1H8V 14 
A1H8V C2  C14 C 0 1 Y N N N N N 14.642 -4.669 9.222  4.496  1.657  -1.526 C2  A1H8V 15 
A1H8V C3  C15 C 0 1 Y N N N N N 15.692 -5.151 9.870  4.510  2.691  -0.610 C3  A1H8V 16 
A1H8V C9  C16 C 0 1 Y N N N N N 13.850 1.366  7.974  -2.071 0.323  0.204  C9  A1H8V 17 
A1H8V O1  O1  O 0 1 N N N N N N 13.721 -2.962 7.641  3.542  -0.377 -2.309 O1  A1H8V 18 
A1H8V O2  O2  O 0 1 N N N N N N 16.173 1.244  7.973  -0.825 -1.007 -1.242 O2  A1H8V 19 
A1H8V O3  O3  O 0 1 N N N N N N 16.754 -0.616 4.856  2.574  -1.060 2.204  O3  A1H8V 20 
A1H8V O4  O4  O 0 1 N N N N N N 17.446 -2.977 5.310  1.085  -2.807 1.153  O4  A1H8V 21 
A1H8V O5  O5  O 0 1 N N N N N N 15.050 -2.523 5.055  3.538  -2.402 0.296  O5  A1H8V 22 
A1H8V P1  P1  P 0 1 N N N N N N 16.328 -2.006 5.565  2.228  -1.698 0.914  P1  A1H8V 23 
A1H8V S1  S1  S 0 1 Y N N N N N 13.541 2.500  9.222  -2.212 1.451  1.542  S1  A1H8V 24 
A1H8V H1  H1  H 0 1 N N N N N N 14.217 -1.142 7.461  0.367  0.744  1.007  H1  A1H8V 25 
A1H8V H2  H2  H 0 1 N N N N N N 17.920 -4.921 10.272 3.600  3.526  1.134  H2  A1H8V 26 
A1H8V H3  H3  H 0 1 N N N N N N 18.189 -2.916 8.946  1.936  1.725  1.347  H3  A1H8V 27 
A1H8V H4  H4  H 0 1 N N N N N N 17.189 -1.112 7.637  1.444  -0.886 -1.221 H4  A1H8V 28 
A1H8V H5  H5  H 0 1 N N N N N N 9.131  1.029  5.177  -6.940 -0.302 -1.600 H5  A1H8V 29 
A1H8V H6  H6  H 0 1 N N N N N N 9.704  -0.095 6.456  -5.548 0.681  -2.115 H6  A1H8V 30 
A1H8V H7  H7  H 0 1 N N N N N N 12.451 -0.863 6.162  -3.320 -0.413 -2.391 H7  A1H8V 31 
A1H8V H8  H8  H 0 1 N N N N N N 13.347 0.324  5.155  -2.939 -1.799 -1.338 H8  A1H8V 32 
A1H8V H9  H9  H 0 1 N N N N N N 10.015 2.917  6.262  -6.286 1.531  0.034  H9  A1H8V 33 
A1H8V H10 H10 H 0 1 N N N N N N 9.358  1.921  7.605  -6.297 -0.109 0.734  H10 A1H8V 34 
A1H8V H11 H11 H 0 1 N N N N N N 11.399 1.332  4.366  -5.243 -1.946 -0.586 H11 A1H8V 35 
A1H8V H12 H12 H 0 1 N N N N N N 10.973 -0.412 4.409  -5.268 -1.862 -2.365 H12 A1H8V 36 
A1H8V H13 H13 H 0 1 N N N N N N 11.246 3.487  9.265  -4.559 2.082  2.014  H13 A1H8V 37 
A1H8V H14 H14 H 0 1 N N N N N N 13.673 -5.137 9.315  5.215  1.639  -2.332 H14 A1H8V 38 
A1H8V H15 H15 H 0 1 N N N N N N 15.572 -6.024 10.494 5.238  3.484  -0.703 H15 A1H8V 39 
A1H8V H16 H16 H 0 1 N N N N N N 12.968 -3.509 7.831  2.979  -0.214 -3.078 H16 A1H8V 40 
A1H8V H17 H17 H 0 1 N N N N N N 18.126 -2.551 4.801  0.266  -2.453 1.525  H17 A1H8V 41 
A1H8V H18 H18 H 0 1 N N N N N N 14.710 -1.932 4.393  4.269  -1.793 0.126  H18 A1H8V 42 
# 
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 
A1H8V O3  P1  DOUB N N 1  
A1H8V C14 C15 SING N N 2  
A1H8V C14 C13 SING N N 3  
A1H8V O5  P1  SING N N 4  
A1H8V O4  P1  SING N N 5  
A1H8V P1  C7  SING N N 6  
A1H8V C15 C10 SING N N 7  
A1H8V C13 C12 SING N N 8  
A1H8V C12 C11 SING N N 9  
A1H8V C10 C11 SING Y N 10 
A1H8V C10 C9  DOUB Y N 11 
A1H8V C7  N1  SING N N 12 
A1H8V C7  C6  SING N N 13 
A1H8V C11 C16 DOUB Y N 14 
A1H8V N1  C8  SING N N 15 
A1H8V O1  C1  SING N N 16 
A1H8V C8  O2  DOUB N N 17 
A1H8V C8  C9  SING N N 18 
A1H8V C9  S1  SING Y N 19 
A1H8V C6  C1  DOUB Y N 20 
A1H8V C6  C5  SING Y N 21 
A1H8V C1  C2  SING Y N 22 
A1H8V C16 S1  SING Y N 23 
A1H8V C5  C4  DOUB Y N 24 
A1H8V C2  C3  DOUB Y N 25 
A1H8V C4  C3  SING Y N 26 
A1H8V N1  H1  SING N N 27 
A1H8V C4  H2  SING N N 28 
A1H8V C5  H3  SING N N 29 
A1H8V C7  H4  SING N N 30 
A1H8V C13 H5  SING N N 31 
A1H8V C13 H6  SING N N 32 
A1H8V C15 H7  SING N N 33 
A1H8V C15 H8  SING N N 34 
A1H8V C12 H9  SING N N 35 
A1H8V C12 H10 SING N N 36 
A1H8V C14 H11 SING N N 37 
A1H8V C14 H12 SING N N 38 
A1H8V C16 H13 SING N N 39 
A1H8V C2  H14 SING N N 40 
A1H8V C3  H15 SING N N 41 
A1H8V O1  H16 SING N N 42 
A1H8V O4  H17 SING N N 43 
A1H8V O5  H18 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 
A1H8V InChI            InChI                1.06  "InChI=1S/C16H18NO5PS/c18-13-8-4-3-7-12(13)16(23(20,21)22)17-15(19)14-11-6-2-1-5-10(11)9-24-14/h3-4,7-9,16,18H,1-2,5-6H2,(H,17,19)(H2,20,21,22)/t16-/m1/s1" 
A1H8V InChIKey         InChI                1.06  GVRVEIKDVOURDB-MRXNPFEDSA-N                                                                                                                                 
A1H8V SMILES_CANONICAL CACTVS               3.385 "Oc1ccccc1[C@H](NC(=O)c2scc3CCCCc23)[P](O)(O)=O"                                                                                                            
A1H8V SMILES           CACTVS               3.385 "Oc1ccccc1[CH](NC(=O)c2scc3CCCCc23)[P](O)(O)=O"                                                                                                             
A1H8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)[C@H](NC(=O)c2c3c(cs2)CCCC3)P(=O)(O)O)O"                                                                                                        
A1H8V SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(NC(=O)c2c3c(cs2)CCCC3)P(=O)(O)O)O"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H8V 
_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        "[(~{R})-(2-hydroxyphenyl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonylamino)methyl]phosphonic 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 
A1H8V "Create component" 2024-04-20 PDBE 
A1H8V "Initial release"  2025-04-30 RCSB 
# 
