data_5OO
# 
_chem_comp.id                                    5OO 
_chem_comp.name                                  "(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H6 Cl2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-30 
_chem_comp.pdbx_modified_date                    2016-02-26 
_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                        217.049 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5OO 
_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        5EHW 
_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 
5OO O01 O1  O  0 1 N N N 14.841 1.269  15.936 -4.774 -1.630 -0.001 O01 5OO 1  
5OO C02 C1  C  0 1 N N N 15.990 0.944  15.547 -3.904 -0.598 -0.000 C02 5OO 2  
5OO C03 C2  C  0 1 N N N 16.984 2.051  15.279 -2.465 -0.856 -0.001 C03 5OO 3  
5OO C04 C3  C  0 1 N N N 16.476 3.290  15.120 -1.595 0.176  -0.000 C04 5OO 4  
5OO C05 C4  C  0 1 Y N N 17.351 4.491  14.864 -0.147 -0.083 -0.001 C05 5OO 5  
5OO C06 C5  C  0 1 Y N N 16.809 5.755  15.001 0.759  0.985  -0.000 C06 5OO 6  
5OO CL1 CL1 CL 0 0 N N N 15.135 5.937  15.445 0.177  2.620  0.000  CL1 5OO 7  
5OO C08 C6  C  0 1 Y N N 17.587 6.875  14.787 2.116  0.733  -0.000 C08 5OO 8  
5OO C09 C7  C  0 1 Y N N 18.914 6.722  14.432 2.581  -0.572 -0.001 C09 5OO 9  
5OO CL2 CL2 CL 0 0 N N N 19.888 8.138  14.164 4.290  -0.879 -0.000 CL2 5OO 10 
5OO C11 C8  C  0 1 Y N N 19.471 5.461  14.302 1.690  -1.633 -0.001 C11 5OO 11 
5OO C12 C9  C  0 1 Y N N 18.682 4.342  14.521 0.332  -1.398 0.005  C12 5OO 12 
5OO O13 O2  O  0 1 N N N 16.335 -0.253 15.419 -4.317 0.546  0.000  O13 5OO 13 
5OO H1  H1  H  0 1 N N N 14.328 0.486  16.100 -5.702 -1.360 -0.000 H1  5OO 14 
5OO H2  H2  H  0 1 N N N 18.045 1.860  15.218 -2.099 -1.872 -0.001 H2  5OO 15 
5OO H3  H3  H  0 1 N N N 15.406 3.427  15.178 -1.961 1.192  0.000  H3  5OO 16 
5OO H4  H4  H  0 1 N N N 17.163 7.862  14.896 2.816  1.555  0.000  H4  5OO 17 
5OO H5  H5  H  0 1 N N N 20.511 5.350  14.032 2.060  -2.647 -0.002 H5  5OO 18 
5OO H6  H6  H  0 1 N N N 19.107 3.354  14.424 -0.361 -2.226 0.005  H6  5OO 19 
# 
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 
5OO CL2 C09 SING N N 1  
5OO C11 C09 DOUB Y N 2  
5OO C11 C12 SING Y N 3  
5OO C09 C08 SING Y N 4  
5OO C12 C05 DOUB Y N 5  
5OO C08 C06 DOUB Y N 6  
5OO C05 C06 SING Y N 7  
5OO C05 C04 SING N N 8  
5OO C06 CL1 SING N N 9  
5OO C04 C03 DOUB N E 10 
5OO C03 C02 SING N N 11 
5OO O13 C02 DOUB N N 12 
5OO C02 O01 SING N N 13 
5OO O01 H1  SING N N 14 
5OO C03 H2  SING N N 15 
5OO C04 H3  SING N N 16 
5OO C08 H4  SING N N 17 
5OO C11 H5  SING N N 18 
5OO C12 H6  SING N N 19 
# 
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 
5OO InChI            InChI                1.03  "InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+" 
5OO InChIKey         InChI                1.03  MEBWABJHRAYGFW-DUXPYHPUSA-N                                                 
5OO SMILES_CANONICAL CACTVS               3.385 "OC(=O)/C=C/c1ccc(Cl)cc1Cl"                                                 
5OO SMILES           CACTVS               3.385 "OC(=O)C=Cc1ccc(Cl)cc1Cl"                                                   
5OO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1Cl)Cl)/C=C/C(=O)O"                                               
5OO SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1Cl)Cl)C=CC(=O)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 
5OO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(~{E})-3-(2,4-dichlorophenyl)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 
5OO "Create component" 2015-10-30 RCSB 
5OO "Initial release"  2016-03-02 RCSB 
# 
