data_8ZO
# 
_chem_comp.id                                    8ZO 
_chem_comp.name                                  "prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-13 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        252.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8ZO 
_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        5YQV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
8ZO C1  C1  C 0 1 Y N N N N N -7.754  -27.291 2.518  -0.291 1.771  -0.194 C1  8ZO 1  
8ZO C2  C2  C 0 1 Y N N N N N -7.039  -26.509 2.080  0.292  2.985  0.091  C2  8ZO 2  
8ZO C3  C3  C 0 1 Y N N N N N -6.257  -26.665 1.507  1.650  3.070  0.332  C3  8ZO 3  
8ZO C4  C4  C 0 1 Y N N N N N -5.863  -27.673 1.129  2.415  1.919  0.289  C4  8ZO 4  
8ZO C5  C5  C 0 1 Y N N N N N -6.480  -29.007 1.442  1.826  0.704  0.009  C5  8ZO 5  
8ZO C6  C6  C 0 1 Y N N N N N -7.676  -28.787 2.323  0.469  0.599  -0.240 C6  8ZO 6  
8ZO C7  C7  C 0 1 N N R N N N -8.534  -29.652 2.842  -0.034 -0.788 -0.559 C7  8ZO 7  
8ZO C8  C8  C 0 1 N N N N N N -7.921  -31.160 2.520  0.948  -1.859 -0.042 C8  8ZO 8  
8ZO S9  S1  S 0 1 N N N N N N -6.319  -30.765 1.170  2.525  -0.925 -0.094 S9  8ZO 9  
8ZO C10 C9  C 0 1 N N N N N N -8.683  -29.503 4.397  -1.377 -0.990 0.093  C10 8ZO 10 
8ZO O11 O1  O 0 1 N N N N N N -7.878  -30.037 5.092  -1.522 -1.858 0.921  O11 8ZO 11 
8ZO O12 O2  O 0 1 N N N N N N -9.743  -28.775 4.975  -2.413 -0.206 -0.246 O12 8ZO 12 
8ZO C13 C10 C 0 1 N N N N N N -10.530 -27.999 4.107  -3.677 -0.458 0.423  C13 8ZO 13 
8ZO C14 C11 C 0 1 N N N N N N -10.843 -26.631 4.721  -4.714 0.512  -0.082 C14 8ZO 14 
8ZO C15 C12 C 0 1 N N N N N N -9.857  -25.527 4.337  -5.913 0.085  -0.393 C15 8ZO 15 
8ZO O16 O3  O 0 1 N N N N N N -6.698  -31.233 -0.365 3.134  -0.996 -1.377 O16 8ZO 16 
8ZO O17 O4  O 0 1 N N N N N N -4.857  -31.295 1.732  3.272  -1.094 1.102  O17 8ZO 17 
8ZO H1  H1  H 0 1 N N N N N N -8.563  -26.922 3.130  -1.354 1.723  -0.381 H1  8ZO 18 
8ZO H2  H2  H 0 1 N N N N N N -7.251  -25.479 2.327  -0.316 3.877  0.125  H2  8ZO 19 
8ZO H3  H3  H 0 1 N N N N N N -5.706  -25.789 1.198  2.108  4.023  0.551  H3  8ZO 20 
8ZO H4  H4  H 0 1 N N N N N N -4.984  -27.663 0.502  3.478  1.973  0.472  H4  8ZO 21 
8ZO H5  H5  H 0 1 N N N N N N -9.530  -29.587 2.380  -0.140 -0.891 -1.639 H5  8ZO 22 
8ZO H6  H6  H 0 1 N N N N N N -8.681  -31.802 2.051  0.705  -2.158 0.978  H6  8ZO 23 
8ZO H7  H7  H 0 1 N N N N N N -7.552  -31.639 3.439  0.976  -2.722 -0.707 H7  8ZO 24 
8ZO H8  H8  H 0 1 N N N N N N -11.474 -28.528 3.908  -4.001 -1.478 0.215  H8  8ZO 25 
8ZO H9  H9  H 0 1 N N N N N N -9.986  -27.853 3.162  -3.551 -0.329 1.498  H9  8ZO 26 
8ZO H10 H10 H 0 1 N N N N N N -11.689 -26.461 5.370  -4.469 1.558  -0.187 H10 8ZO 27 
8ZO H12 H12 H 0 1 N N N N N N -9.992  -24.526 4.719  -6.158 -0.961 -0.288 H12 8ZO 28 
8ZO H13 H13 H 0 1 N N N N N N -9.026  -25.748 3.684  -6.656 0.780  -0.755 H13 8ZO 29 
# 
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 
8ZO O16 S9  DOUB N N 1  
8ZO C4  C5  DOUB Y N 2  
8ZO C4  C3  SING Y N 3  
8ZO S9  C5  SING N N 4  
8ZO S9  O17 DOUB N N 5  
8ZO S9  C8  SING N N 6  
8ZO C5  C6  SING Y N 7  
8ZO C3  C2  DOUB Y N 8  
8ZO C2  C1  SING Y N 9  
8ZO C6  C1  DOUB Y N 10 
8ZO C6  C7  SING N N 11 
8ZO C8  C7  SING N N 12 
8ZO C7  C10 SING N N 13 
8ZO C13 C14 SING N N 14 
8ZO C13 O12 SING N N 15 
8ZO C15 C14 DOUB N N 16 
8ZO C10 O12 SING N N 17 
8ZO C10 O11 DOUB N N 18 
8ZO C1  H1  SING N N 19 
8ZO C2  H2  SING N N 20 
8ZO C3  H3  SING N N 21 
8ZO C4  H4  SING N N 22 
8ZO C7  H5  SING N N 23 
8ZO C8  H6  SING N N 24 
8ZO C8  H7  SING N N 25 
8ZO C13 H8  SING N N 26 
8ZO C13 H9  SING N N 27 
8ZO C14 H10 SING N N 28 
8ZO C15 H12 SING N N 29 
8ZO C15 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 
8ZO InChI            InChI                1.03  "InChI=1S/C12H12O4S/c1-2-7-16-12(13)10-8-17(14,15)11-6-4-3-5-9(10)11/h2-6,10H,1,7-8H2/t10-/m1/s1" 
8ZO InChIKey         InChI                1.03  FZYNHWOAZRRURO-SNVBAGLBSA-N                                                                       
8ZO SMILES_CANONICAL CACTVS               3.385 "C=CCOC(=O)[C@@H]1C[S](=O)(=O)c2ccccc12"                                                          
8ZO SMILES           CACTVS               3.385 "C=CCOC(=O)[CH]1C[S](=O)(=O)c2ccccc12"                                                            
8ZO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=CCOC(=O)[C@@H]1CS(=O)(=O)c2c1cccc2"                                                            
8ZO SMILES           "OpenEye OEToolkits" 2.0.6 "C=CCOC(=O)C1CS(=O)(=O)c2c1cccc2"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           8ZO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "prop-2-enyl (3~{R})-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8ZO "Create component" 2017-11-13 PDBJ 
8ZO "Initial release"  2020-08-19 RCSB 
8ZO "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            8ZO 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C8 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
