data_A1IKA
# 
_chem_comp.id                                    A1IKA 
_chem_comp.name                                  "[(S)-(1-benzothiophen-2-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N O5 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "((Benzo[b]thiophene-2-carboxamido)(2-hydroxyphenyl)methyl)phosphonic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-06 
_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                        363.325 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKA 
_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        9F0P 
_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 
A1IKA C02 C1  C 0 1 N N N N N N -2.928 28.166 37.994 -0.571 -0.641 0.726  C02 A1IKA 1  
A1IKA C04 C2  C 0 1 N N S N N N -3.266 28.232 40.485 1.827  -0.427 0.347  C04 A1IKA 2  
A1IKA C05 C3  C 0 1 Y N N N N N -4.009 26.948 40.854 2.633  0.839  0.211  C05 A1IKA 3  
A1IKA C06 C4  C 0 1 Y N N N N N -4.979 26.427 40.014 2.344  1.738  -0.797 C06 A1IKA 4  
A1IKA C07 C5  C 0 1 Y N N N N N -5.638 25.259 40.359 3.084  2.900  -0.923 C07 A1IKA 5  
A1IKA C08 C6  C 0 1 Y N N N N N -5.332 24.612 41.546 4.114  3.165  -0.039 C08 A1IKA 6  
A1IKA C09 C7  C 0 1 Y N N N N N -4.363 25.131 42.387 4.407  2.269  0.971  C09 A1IKA 7  
A1IKA C10 C8  C 0 1 Y N N N N N -3.703 26.298 42.039 3.662  1.105  1.102  C10 A1IKA 8  
A1IKA C16 C9  C 0 1 Y N N N N N -3.367 28.631 36.616 -1.961 -0.279 0.415  C16 A1IKA 9  
A1IKA C17 C10 C 0 1 Y N N N N N -3.451 27.808 35.513 -3.027 -0.695 1.106  C17 A1IKA 10 
A1IKA C18 C11 C 0 1 Y N N N N N -3.894 28.424 34.346 -4.269 -0.231 0.641  C18 A1IKA 11 
A1IKA C19 C12 C 0 1 Y N N N N N -4.042 27.761 33.117 -5.563 -0.496 1.150  C19 A1IKA 12 
A1IKA C20 C13 C 0 1 Y N N N N N -4.487 28.458 32.012 -6.661 0.042  0.557  C20 A1IKA 13 
A1IKA C21 C14 C 0 1 Y N N N N N -4.781 29.808 32.125 -6.535 0.863  -0.558 C21 A1IKA 14 
A1IKA C22 C15 C 0 1 Y N N N N N -4.636 30.458 33.347 -5.292 1.139  -1.075 C22 A1IKA 15 
A1IKA C23 C16 C 0 1 Y N N N N N -4.186 29.769 34.468 -4.147 0.596  -0.482 C23 A1IKA 16 
A1IKA N03 N1  N 0 1 N N N N N N -3.639 28.666 39.152 0.436  -0.163 -0.031 N03 A1IKA 17 
A1IKA O01 O1  O 0 1 N N N N N N -2.053 27.374 38.107 -0.328 -1.368 1.671  O01 A1IKA 18 
A1IKA O11 O2  O 0 1 N N N N N N -2.719 26.829 42.881 3.945  0.225  2.098  O11 A1IKA 19 
A1IKA O13 O3  O 0 1 N N N N N N -5.150 29.851 41.731 1.584  -3.018 -0.701 O13 A1IKA 20 
A1IKA O14 O4  O 0 1 N N N N N N -3.001 30.880 41.102 2.581  -1.195 -2.134 O14 A1IKA 21 
A1IKA O15 O5  O 0 1 N N N N N N -3.100 29.313 43.012 4.004  -2.092 -0.252 O15 A1IKA 22 
A1IKA P12 P1  P 0 1 N N N N N N -3.655 29.631 41.647 2.521  -1.709 -0.748 P12 A1IKA 23 
A1IKA S24 S1  S 0 1 Y N N N N N -3.881 30.215 36.126 -2.448 0.765  -0.909 S24 A1IKA 24 
A1IKA H1  H1  H 0 1 N N N N N N -2.181 28.068 40.555 1.863  -0.772 1.380  H1  A1IKA 25 
A1IKA H2  H2  H 0 1 N N N N N N -5.221 26.931 39.090 1.540  1.534  -1.489 H2  A1IKA 26 
A1IKA H3  H3  H 0 1 N N N N N N -6.392 24.851 39.702 2.857  3.601  -1.712 H3  A1IKA 27 
A1IKA H4  H4  H 0 1 N N N N N N -5.850 23.703 41.815 4.691  4.072  -0.139 H4  A1IKA 28 
A1IKA H5  H5  H 0 1 N N N N N N -4.122 24.628 43.312 5.212  2.476  1.661  H5  A1IKA 29 
A1IKA H6  H6  H 0 1 N N N N N N -3.192 26.760 35.552 -2.940 -1.344 1.964  H6  A1IKA 30 
A1IKA H7  H7  H 0 1 N N N N N N -3.808 26.710 33.037 -5.679 -1.132 2.015  H7  A1IKA 31 
A1IKA H8  H8  H 0 1 N N N N N N -4.606 27.954 31.064 -7.642 -0.170 0.956  H8  A1IKA 32 
A1IKA H9  H9  H 0 1 N N N N N N -5.124 30.358 31.261 -7.416 1.284  -1.019 H9  A1IKA 33 
A1IKA H10 H10 H 0 1 N N N N N N -4.875 31.508 33.426 -5.200 1.777  -1.942 H10 A1IKA 34 
A1IKA H11 H11 H 0 1 N N N N N N -4.391 29.314 39.032 0.240  0.357  -0.827 H11 A1IKA 35 
A1IKA H12 H12 H 0 1 N N N N N N -2.624 26.275 43.647 4.594  -0.448 1.856  H12 A1IKA 36 
A1IKA H13 H13 H 0 1 N N N N N N -5.360 30.725 41.424 0.657  -2.846 -0.915 H13 A1IKA 37 
A1IKA H14 H14 H 0 1 N N N N N N -2.451 29.965 43.250 4.623  -1.350 -0.254 H14 A1IKA 38 
# 
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 
A1IKA C20 C21 SING Y N 1  
A1IKA C20 C19 DOUB Y N 2  
A1IKA C21 C22 DOUB Y N 3  
A1IKA C19 C18 SING Y N 4  
A1IKA C22 C23 SING Y N 5  
A1IKA C18 C23 DOUB Y N 6  
A1IKA C18 C17 SING Y N 7  
A1IKA C23 S24 SING Y N 8  
A1IKA C17 C16 DOUB Y N 9  
A1IKA S24 C16 SING Y N 10 
A1IKA C16 C02 SING N N 11 
A1IKA C02 O01 DOUB N N 12 
A1IKA C02 N03 SING N N 13 
A1IKA N03 C04 SING N N 14 
A1IKA C06 C07 DOUB Y N 15 
A1IKA C06 C05 SING Y N 16 
A1IKA C07 C08 SING Y N 17 
A1IKA C04 C05 SING N N 18 
A1IKA C04 P12 SING N N 19 
A1IKA C05 C10 DOUB Y N 20 
A1IKA O14 P12 DOUB N N 21 
A1IKA C08 C09 DOUB Y N 22 
A1IKA P12 O13 SING N N 23 
A1IKA P12 O15 SING N N 24 
A1IKA C10 C09 SING Y N 25 
A1IKA C10 O11 SING N N 26 
A1IKA C04 H1  SING N N 27 
A1IKA C06 H2  SING N N 28 
A1IKA C07 H3  SING N N 29 
A1IKA C08 H4  SING N N 30 
A1IKA C09 H5  SING N N 31 
A1IKA C17 H6  SING N N 32 
A1IKA C19 H7  SING N N 33 
A1IKA C20 H8  SING N N 34 
A1IKA C21 H9  SING N N 35 
A1IKA C22 H10 SING N N 36 
A1IKA N03 H11 SING N N 37 
A1IKA O11 H12 SING N N 38 
A1IKA O13 H13 SING N N 39 
A1IKA O15 H14 SING N N 40 
# 
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 
A1IKA InChI            InChI                1.06  "InChI=1S/C16H14NO5PS/c18-12-7-3-2-6-11(12)16(23(20,21)22)17-15(19)14-9-10-5-1-4-8-13(10)24-14/h1-9,16,18H,(H,17,19)(H2,20,21,22)/t16-/m0/s1" 
A1IKA InChIKey         InChI                1.06  SRTGADYCBXYINQ-INIZCTEOSA-N                                                                                                                   
A1IKA SMILES_CANONICAL CACTVS               3.385 "Oc1ccccc1[C@@H](NC(=O)c2sc3ccccc3c2)[P](O)(O)=O"                                                                                             
A1IKA SMILES           CACTVS               3.385 "Oc1ccccc1[CH](NC(=O)c2sc3ccccc3c2)[P](O)(O)=O"                                                                                               
A1IKA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc(s2)C(=O)N[C@H](c3ccccc3O)P(=O)(O)O"                                                                                            
A1IKA SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc(s2)C(=O)NC(c3ccccc3O)P(=O)(O)O"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IKA 
_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        "[(~{S})-(1-benzothiophen-2-ylcarbonylamino)-(2-hydroxyphenyl)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 
A1IKA "Create component" 2024-08-06 PDBE 
A1IKA "Modify synonyms"  2024-08-06 PDBE 
A1IKA "Initial release"  2025-04-30 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IKA 
_pdbx_chem_comp_synonyms.name         "((Benzo[b]thiophene-2-carboxamido)(2-hydroxyphenyl)methyl)phosphonic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
