data_DZ5
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_chem_comp.id                                    DZ5 
_chem_comp.name                                  "(2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 F O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-04-30 
_chem_comp.pdbx_modified_date                    2017-05-19 
_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                        198.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DZ5 
_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        5JMX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
DZ5 O01 O1 O 0 1 N N N 64.300 2.929 25.623 3.489  -1.533 -0.426 O01 DZ5 1  
DZ5 C02 C1 C 0 1 N N N 63.990 3.896 26.366 3.166  -0.398 -0.133 C02 DZ5 2  
DZ5 O03 O2 O 0 1 N N N 64.761 4.305 27.286 4.107  0.558  0.002  O03 DZ5 3  
DZ5 C04 C2 C 0 1 N N N 62.581 4.492 26.279 1.749  -0.066 0.066  C04 DZ5 4  
DZ5 C05 C3 C 0 1 N N N 62.119 5.306 27.277 0.803  -1.025 -0.075 C05 DZ5 5  
DZ5 C06 C4 C 0 1 Y N N 60.778 5.879 27.454 -0.621 -0.659 -0.077 C06 DZ5 6  
DZ5 C07 C5 C 0 1 Y N N 60.004 6.513 26.465 -1.050 0.491  -0.748 C07 DZ5 7  
DZ5 C08 C6 C 0 1 Y N N 58.730 7.016 26.714 -2.386 0.829  -0.746 C08 DZ5 8  
DZ5 C09 C7 C 0 1 Y N N 58.235 6.897 28.022 -3.305 0.032  -0.080 C09 DZ5 9  
DZ5 F10 F1 F 0 1 N N N 56.983 7.390 28.300 -4.613 0.368  -0.082 F10 DZ5 10 
DZ5 C11 C8 C 0 1 Y N N 58.910 6.306 29.026 -2.887 -1.110 0.587  C11 DZ5 11 
DZ5 C12 C9 C 0 1 Y N N 60.183 5.813 28.737 -1.554 -1.462 0.589  C12 DZ5 12 
DZ5 S13 S1 S 0 1 N N N 61.593 4.065 24.925 1.280  1.578  0.489  S13 DZ5 13 
DZ5 H1  H1 H 0 1 N N N 65.550 3.777 27.296 5.026  0.294  -0.143 H1  DZ5 14 
DZ5 H2  H2 H 0 1 N N N 62.839 5.563 28.040 1.094  -2.059 -0.187 H2  DZ5 15 
DZ5 H3  H3 H 0 1 N N N 60.415 6.614 25.471 -0.336 1.113  -1.267 H3  DZ5 16 
DZ5 H4  H4 H 0 1 N N N 58.146 7.479 25.932 -2.719 1.716  -1.264 H4  DZ5 17 
DZ5 H5  H5 H 0 1 N N N 58.484 6.217 30.014 -3.607 -1.727 1.103  H5  DZ5 18 
DZ5 H6  H6 H 0 1 N N N 60.746 5.355 29.537 -1.230 -2.353 1.105  H6  DZ5 19 
DZ5 H7  H7 H 0 1 N N N 60.502 4.729 25.167 -0.041 1.467  0.716  H7  DZ5 20 
# 
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 
DZ5 S13 C04 SING N N 1  
DZ5 O01 C02 DOUB N N 2  
DZ5 C04 C02 SING N N 3  
DZ5 C04 C05 DOUB N Z 4  
DZ5 C02 O03 SING N N 5  
DZ5 C07 C08 DOUB Y N 6  
DZ5 C07 C06 SING Y N 7  
DZ5 C08 C09 SING Y N 8  
DZ5 C05 C06 SING N N 9  
DZ5 C06 C12 DOUB Y N 10 
DZ5 C09 F10 SING N N 11 
DZ5 C09 C11 DOUB Y N 12 
DZ5 C12 C11 SING Y N 13 
DZ5 O03 H1  SING N N 14 
DZ5 C05 H2  SING N N 15 
DZ5 C07 H3  SING N N 16 
DZ5 C08 H4  SING N N 17 
DZ5 C11 H5  SING N N 18 
DZ5 C12 H6  SING N N 19 
DZ5 S13 H7  SING N N 20 
# 
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 
DZ5 SMILES           ACDLabs              12.01 "O=C(O)\C(=C\c1ccc(cc1)F)S"                                                   
DZ5 InChI            InChI                1.03  "InChI=1S/C9H7FO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-" 
DZ5 InChIKey         InChI                1.03  IBSBBUUSPOCCFV-YVMONPNESA-N                                                   
DZ5 SMILES_CANONICAL CACTVS               3.385 "OC(=O)\C(S)=C\c1ccc(F)cc1"                                                   
DZ5 SMILES           CACTVS               3.385 "OC(=O)C(S)=Cc1ccc(F)cc1"                                                     
DZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1/C=C(/C(=O)O)\S)F"                                                  
DZ5 SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C=C(C(=O)O)S)F"                                                     
# 
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 
DZ5 "SYSTEMATIC NAME" ACDLabs              12.01 "(2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid"    
DZ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(~{Z})-3-(4-fluorophenyl)-2-sulfanyl-prop-2-enoic 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 
DZ5 "Create component" 2016-04-30 EBI  
DZ5 "Initial release"  2017-05-24 RCSB 
#