data_7ES
# 
_chem_comp.id                                    7ES 
_chem_comp.name                                  "4,4'-(thiene-2,3-diyl)bis(3-fluorophenol)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 F2 O2 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                        304.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7ES 
_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        5TLV 
_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 
7ES O01 O1  O 0 1 N N N 12.898 0.641 35.483 2.468  -4.125 -0.467 O01 7ES 1  
7ES C02 C1  C 0 1 Y N N 12.738 1.772 34.785 2.091  -2.820 -0.425 C02 7ES 2  
7ES C03 C2  C 0 1 Y N N 13.665 2.858 34.976 2.749  -1.936 0.419  C03 7ES 3  
7ES C04 C3  C 0 1 Y N N 13.495 4.030 34.249 2.369  -0.609 0.464  C04 7ES 4  
7ES F05 F1  F 0 1 N N N 14.320 5.004 34.413 3.010  0.251  1.285  F05 7ES 5  
7ES C06 C4  C 0 1 Y N N 11.677 1.900 33.875 1.051  -2.374 -1.231 C06 7ES 6  
7ES C07 C5  C 0 1 Y N N 11.503 3.104 33.131 0.668  -1.050 -1.197 C07 7ES 7  
7ES C08 C6  C 0 1 Y N N 12.404 4.162 33.324 1.319  -0.158 -0.343 C08 7ES 8  
7ES C09 C7  C 0 1 Y N N 12.255 5.496 32.511 0.913  1.261  -0.304 C09 7ES 9  
7ES C10 C8  C 0 1 Y N N 11.113 6.373 32.424 -0.376 1.713  -0.199 C10 7ES 10 
7ES C11 C9  C 0 1 Y N N 9.747  6.230 33.130 -1.545 0.807  -0.110 C11 7ES 11 
7ES C12 C10 C 0 1 Y N N 8.595  6.511 32.435 -1.714 -0.011 1.011  C12 7ES 12 
7ES F13 F2  F 0 1 N N N 8.639  6.875 31.171 -0.812 0.023  2.016  F13 7ES 13 
7ES C14 C11 C 0 1 Y N N 7.371  6.407 33.066 -2.806 -0.853 1.089  C14 7ES 14 
7ES C15 C12 C 0 1 Y N N 7.318  6.035 34.371 -3.733 -0.888 0.056  C15 7ES 15 
7ES O16 O2  O 0 1 N N N 6.042  5.932 35.001 -4.805 -1.719 0.137  O16 7ES 16 
7ES C17 C13 C 0 1 Y N N 8.491  5.750 35.091 -3.567 -0.077 -1.058 C17 7ES 17 
7ES C18 C14 C 0 1 Y N N 9.690  5.854 34.472 -2.483 0.771  -1.141 C18 7ES 18 
7ES C19 C15 C 0 1 Y N N 11.447 7.577 31.494 -0.489 3.099  -0.182 C19 7ES 19 
7ES C20 C16 C 0 1 Y N N 12.775 7.458 30.998 0.662  3.761  -0.271 C20 7ES 20 
7ES S21 S1  S 0 1 Y N N 13.455 6.098 31.603 2.007  2.635  -0.377 S21 7ES 21 
7ES H1  H1  H 0 1 N N N 13.658 0.722 36.048 2.002  -4.689 0.166  H1  7ES 22 
7ES H2  H2  H 0 1 N N N 14.482 2.762 35.676 3.560  -2.286 1.041  H2  7ES 23 
7ES H3  H3  H 0 1 N N N 10.987 1.080 33.737 0.542  -3.066 -1.885 H3  7ES 24 
7ES H4  H4  H 0 1 N N N 10.689 3.200 32.428 -0.143 -0.706 -1.822 H4  7ES 25 
7ES H5  H5  H 0 1 N N N 6.461  6.620 32.525 -2.938 -1.486 1.954  H5  7ES 26 
7ES H6  H6  H 0 1 N N N 6.156  5.665 35.906 -5.581 -1.321 0.555  H6  7ES 27 
7ES H7  H7  H 0 1 N N N 8.436  5.451 36.127 -4.291 -0.107 -1.859 H7  7ES 28 
7ES H8  H8  H 0 1 N N N 10.600 5.646 35.015 -2.358 1.405  -2.007 H8  7ES 29 
7ES H9  H9  H 0 1 N N N 10.769 8.385 31.260 -1.442 3.602  -0.104 H9  7ES 30 
7ES H10 H10 H 0 1 N N N 13.258 8.155 30.329 0.757  4.837  -0.272 H10 7ES 31 
# 
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 
7ES C20 C19 DOUB Y N 1  
7ES C20 S21 SING Y N 2  
7ES F13 C12 SING N N 3  
7ES C19 C10 SING Y N 4  
7ES S21 C09 SING Y N 5  
7ES C10 C09 DOUB Y N 6  
7ES C10 C11 SING N N 7  
7ES C12 C14 DOUB Y N 8  
7ES C12 C11 SING Y N 9  
7ES C09 C08 SING N N 10 
7ES C14 C15 SING Y N 11 
7ES C11 C18 DOUB Y N 12 
7ES C07 C08 DOUB Y N 13 
7ES C07 C06 SING Y N 14 
7ES C08 C04 SING Y N 15 
7ES C06 C02 DOUB Y N 16 
7ES C04 F05 SING N N 17 
7ES C04 C03 DOUB Y N 18 
7ES C15 O16 SING N N 19 
7ES C15 C17 DOUB Y N 20 
7ES C18 C17 SING Y N 21 
7ES C02 C03 SING Y N 22 
7ES C02 O01 SING N N 23 
7ES O01 H1  SING N N 24 
7ES C03 H2  SING N N 25 
7ES C06 H3  SING N N 26 
7ES C07 H4  SING N N 27 
7ES C14 H5  SING N N 28 
7ES O16 H6  SING N N 29 
7ES C17 H7  SING N N 30 
7ES C18 H8  SING N N 31 
7ES C19 H9  SING N N 32 
7ES C20 H10 SING N N 33 
# 
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 
7ES SMILES           ACDLabs              12.01 "Oc1cc(F)c(cc1)c3c(c2ccc(cc2F)O)ccs3"                                                              
7ES InChI            InChI                1.03  "InChI=1S/C16H10F2O2S/c17-14-7-9(19)1-3-11(14)12-5-6-21-16(12)13-4-2-10(20)8-15(13)18/h1-8,19-20H" 
7ES InChIKey         InChI                1.03  KKTKAMKVBQSPOV-UHFFFAOYSA-N                                                                        
7ES SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(c(F)c1)c2sccc2c3ccc(O)cc3F"                                                                
7ES SMILES           CACTVS               3.385 "Oc1ccc(c(F)c1)c2sccc2c3ccc(O)cc3F"                                                                
7ES SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)F)c2ccsc2c3ccc(cc3F)O"                                                                
7ES SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)F)c2ccsc2c3ccc(cc3F)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 
7ES "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-(thiene-2,3-diyl)bis(3-fluorophenol)"                            
7ES "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-fluoranyl-4-[2-(2-fluoranyl-4-oxidanyl-phenyl)thiophen-3-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 
7ES "Create component" 2016-10-15 RCSB 
7ES "Initial release"  2017-01-18 RCSB 
# 
