data_3EU
# 
_chem_comp.id                                    3EU 
_chem_comp.name                                  "(3,5-dichlorophenyl)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 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                     2014-08-12 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        205.038 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3EU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4PIQ 
_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 
3EU C12 C12 C  0 1 N N N 34.350 -27.179 15.486 -3.102 0.000  -0.183 C12 3EU 1  
3EU C13 C13 C  0 1 N N N 35.602 -27.042 14.642 -2.233 -0.001 1.048  C13 3EU 2  
3EU C15 C15 C  0 1 Y N N 35.546 -25.649 13.994 -0.782 -0.001 0.639  C15 3EU 3  
3EU C16 C16 C  0 1 Y N N 36.243 -24.559 14.561 -0.117 1.197  0.453  C16 3EU 4  
3EU C17 C17 C  0 1 Y N N 36.138 -23.265 14.005 1.214  1.198  0.077  C17 3EU 5  
3EU C18 C18 C  0 1 Y N N 35.309 -23.047 12.893 1.880  0.001  -0.113 C18 3EU 6  
3EU C19 C19 C  0 1 Y N N 34.601 -24.125 12.333 1.214  -1.197 0.074  C19 3EU 7  
3EU C20 C20 C  0 1 Y N N 34.718 -25.416 12.877 -0.116 -1.197 0.455  C20 3EU 8  
3EU O14 O14 O  0 1 N N N 33.332 -27.599 14.940 -2.596 -0.003 -1.280 O14 3EU 9  
3EU CL1 CL1 CL 0 0 N N N 33.574 -23.864 10.947 2.051  -2.701 -0.157 CL1 3EU 10 
3EU CL2 CL2 CL 0 0 N N N 37.017 -21.922 14.717 2.048  2.702  -0.158 CL2 3EU 11 
3EU H4  H4  H  0 1 N N N 35.623 -27.821 13.866 -2.443 0.888  1.642  H4  3EU 12 
3EU H5  H5  H  0 1 N N N 36.498 -27.130 15.275 -2.443 -0.892 1.640  H5  3EU 13 
3EU H6  H6  H  0 1 N N N 36.864 -24.717 15.430 -0.638 2.132  0.601  H6  3EU 14 
3EU H7  H7  H  0 1 N N N 35.216 -22.057 12.470 2.919  0.001  -0.407 H7  3EU 15 
3EU H8  H8  H  0 1 N N N 34.170 -26.235 12.436 -0.636 -2.133 0.600  H8  3EU 16 
3EU OXT OXT O  0 1 N Y N ?      ?       ?      -4.439 -0.000 -0.061 OXT 3EU 17 
3EU HXT HXT H  0 1 N Y N ?      ?       ?      -4.954 0.001  -0.879 HXT 3EU 18 
# 
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 
3EU CL1 C19 SING N N 1  
3EU C19 C20 DOUB Y N 2  
3EU C19 C18 SING Y N 3  
3EU C20 C15 SING Y N 4  
3EU C18 C17 DOUB Y N 5  
3EU C15 C16 DOUB Y N 6  
3EU C15 C13 SING N N 7  
3EU C17 C16 SING Y N 8  
3EU C17 CL2 SING N N 9  
3EU C13 C12 SING N N 10 
3EU O14 C12 DOUB N N 11 
3EU C13 H4  SING N N 12 
3EU C13 H5  SING N N 13 
3EU C16 H6  SING N N 14 
3EU C18 H7  SING N N 15 
3EU C20 H8  SING N N 16 
3EU C12 OXT SING N N 17 
3EU OXT HXT SING N N 18 
# 
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 
3EU SMILES           ACDLabs              12.01 "Clc1cc(cc(Cl)c1)CC(=O)O"                                                
3EU InChI            InChI                1.03  "InChI=1S/C8H6Cl2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)" 
3EU InChIKey         InChI                1.03  RERINLRFXYGZEE-UHFFFAOYSA-N                                              
3EU SMILES_CANONICAL CACTVS               3.385 "OC(=O)Cc1cc(Cl)cc(Cl)c1"                                                
3EU SMILES           CACTVS               3.385 "OC(=O)Cc1cc(Cl)cc(Cl)c1"                                                
3EU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1Cl)Cl)CC(=O)O"                                                
3EU SMILES           "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1Cl)Cl)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 
3EU "SYSTEMATIC NAME" ACDLabs              12.01 "(3,5-dichlorophenyl)acetic acid"           
3EU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3,5-bis(chloranyl)phenyl]ethanoic 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 
3EU "Create component" 2014-08-12 RCSB 
3EU "Initial release"  2014-09-10 RCSB 
# 
