data_7EO
# 
_chem_comp.id                                    7EO 
_chem_comp.name                                  "2,5-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 Cl2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-15 
_chem_comp.pdbx_modified_date                    2017-01-13 
_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                        353.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7EO 
_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        5TM2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
7EO O01  O1  O  0 1 N N N 20.754 -7.179 10.863 -6.839 0.184  0.402  O01  7EO 1  
7EO C02  C1  C  0 1 Y N N 20.563 -6.339 9.773  -5.501 0.314  0.207  C02  7EO 2  
7EO C03  C2  C  0 1 Y N N 19.703 -5.287 9.882  -4.704 -0.818 0.098  C03  7EO 3  
7EO C04  C3  C  0 1 Y N N 19.496 -4.453 8.821  -3.345 -0.691 -0.099 C04  7EO 4  
7EO CL05 CL1 CL 0 0 N N N 18.401 -3.182 9.124  -2.350 -2.107 -0.235 CL05 7EO 5  
7EO C06  C4  C  0 1 Y N N 21.227 -6.555 8.593  -4.936 1.579  0.112  C06  7EO 6  
7EO C07  C5  C  0 1 Y N N 21.025 -5.702 7.531  -3.580 1.718  -0.092 C07  7EO 7  
7EO C08  C6  C  0 1 Y N N 20.151 -4.638 7.615  -2.770 0.582  -0.191 C08  7EO 8  
7EO C09  C7  C  0 1 N N N 20.030 -3.795 6.359  -1.322 0.724  -0.407 C09  7EO 9  
7EO C10  C8  C  0 1 N N N 21.206 -3.037 5.690  -0.694 1.376  -1.408 C10  7EO 10 
7EO C11  C9  C  0 1 N N N 20.663 -2.267 4.311  0.698  1.376  -1.407 C11  7EO 11 
7EO C12  C10 C  0 1 N N N 19.154 -2.574 4.159  1.323  0.724  -0.404 C12  7EO 12 
7EO S13  S1  S  0 1 N N N 18.757 -3.513 5.404  -0.001 0.083  0.594  S13  7EO 13 
7EO O14  O2  O  0 1 N N N 17.462 -3.997 5.595  0.003  0.947  1.723  O14  7EO 14 
7EO C15  C11 C  0 1 Y N N 18.262 -2.096 3.048  2.770  0.582  -0.183 C15  7EO 15 
7EO C16  C12 C  0 1 Y N N 16.927 -1.794 3.173  3.343  -0.692 -0.078 C16  7EO 16 
7EO CL17 CL2 CL 0 0 N N N 16.011 -1.899 4.599  2.347  -2.107 -0.208 CL17 7EO 17 
7EO C18  C13 C  0 1 Y N N 16.226 -1.376 2.103  4.700  -0.819 0.129  C18  7EO 18 
7EO C19  C14 C  0 1 Y N N 16.826 -1.223 0.918  5.498  0.313  0.233  C19  7EO 19 
7EO O20  O3  O  0 1 N N N 16.055 -0.791 -0.126 6.835  0.183  0.438  O20  7EO 20 
7EO C21  C15 C  0 1 Y N N 18.142 -1.518 0.761  4.934  1.579  0.129  C21  7EO 21 
7EO C22  C16 C  0 1 Y N N 18.857 -1.959 1.828  3.580  1.718  -0.083 C22  7EO 22 
7EO H1   H1  H  0 1 N N N 20.219 -6.882 11.590 -7.099 0.151  1.333  H1   7EO 23 
7EO H2   H2  H  0 1 N N N 19.183 -5.112 10.812 -5.149 -1.800 0.169  H2   7EO 24 
7EO H3   H3  H  0 1 N N N 21.905 -7.390 8.497  -5.560 2.457  0.197  H3   7EO 25 
7EO H4   H4  H  0 1 N N N 21.564 -5.870 6.610  -3.141 2.703  -0.162 H4   7EO 26 
7EO H5   H5  H  0 1 N N N 22.221 -3.011 6.059  -1.252 1.880  -2.184 H5   7EO 27 
7EO H6   H6  H  0 1 N N N 21.259 -1.662 3.644  1.258  1.879  -2.181 H6   7EO 28 
7EO H7   H7  H  0 1 N N N 15.172 -1.163 2.202  5.143  -1.800 0.210  H7   7EO 29 
7EO H8   H8  H  0 1 N N N 15.168 -0.637 0.177  7.354  0.132  -0.377 H8   7EO 30 
7EO H9   H9  H  0 1 N N N 18.615 -1.403 -0.203 5.559  2.456  0.211  H9   7EO 31 
7EO H10  H10 H  0 1 N N N 19.903 -2.203 1.710  3.143  2.702  -0.164 H10  7EO 32 
# 
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 
7EO O20 C19  SING N N 1  
7EO C21 C19  DOUB Y N 2  
7EO C21 C22  SING Y N 3  
7EO C19 C18  SING Y N 4  
7EO C22 C15  DOUB Y N 5  
7EO C18 C16  DOUB Y N 6  
7EO C15 C16  SING Y N 7  
7EO C15 C12  SING N N 8  
7EO C16 CL17 SING N N 9  
7EO C12 C11  DOUB N N 10 
7EO C12 S13  SING N N 11 
7EO C11 C10  SING N N 12 
7EO S13 O14  DOUB N N 13 
7EO S13 C09  SING N N 14 
7EO C10 C09  DOUB N N 15 
7EO C09 C08  SING N N 16 
7EO C07 C08  DOUB Y N 17 
7EO C07 C06  SING Y N 18 
7EO C08 C04  SING Y N 19 
7EO C06 C02  DOUB Y N 20 
7EO C04 CL05 SING N N 21 
7EO C04 C03  DOUB Y N 22 
7EO C02 C03  SING Y N 23 
7EO C02 O01  SING N N 24 
7EO O01 H1   SING N N 25 
7EO C03 H2   SING N N 26 
7EO C06 H3   SING N N 27 
7EO C07 H4   SING N N 28 
7EO C10 H5   SING N N 29 
7EO C11 H6   SING N N 30 
7EO C18 H7   SING N N 31 
7EO O20 H8   SING N N 32 
7EO C21 H9   SING N N 33 
7EO C22 H10  SING N N 34 
# 
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 
7EO SMILES           ACDLabs              12.01 "Oc1cc(Cl)c(cc1)C2=CC=C(S2=O)c3c(Cl)cc(O)cc3"                                                          
7EO InChI            InChI                1.03  "InChI=1S/C16H10Cl2O3S/c17-13-7-9(19)1-3-11(13)15-5-6-16(22(15)21)12-4-2-10(20)8-14(12)18/h1-8,19-20H" 
7EO InChIKey         InChI                1.03  YOPQDLAJQVMTRC-UHFFFAOYSA-N                                                                            
7EO SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(c(Cl)c1)C2=CC=C(c3ccc(O)cc3Cl)[S]2=O"                                                          
7EO SMILES           CACTVS               3.385 "Oc1ccc(c(Cl)c1)C2=CC=C(c3ccc(O)cc3Cl)[S]2=O"                                                          
7EO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)Cl)C2=CC=C(S2=O)c3ccc(cc3Cl)O"                                                            
7EO SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)Cl)C2=CC=C(S2=O)c3ccc(cc3Cl)O"                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
7EO "SYSTEMATIC NAME" ACDLabs              12.01 "2,5-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one"                        
7EO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-chloranyl-4-[5-(2-chloranyl-4-oxidanyl-phenyl)-1-oxidanylidene-thiophen-2-yl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7EO "Create component" 2016-10-15 RCSB 
7EO "Initial release"  2017-01-18 RCSB 
# 
