data_FGZ
# 
_chem_comp.id                                    FGZ 
_chem_comp.name                                  "3,5-dichloro-4-hydroxybenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H4 Cl2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-17 
_chem_comp.pdbx_modified_date                    2017-03-31 
_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                        207.011 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FGZ 
_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        5JZS 
_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 
FGZ O01 O1  O  0 1 N N N -19.981 -17.358 -35.110 -3.432 -1.244 -0.009 O01 FGZ 1  
FGZ C02 C1  C  0 1 N N N -20.234 -16.324 -34.461 -2.879 -0.162 -0.006 C02 FGZ 2  
FGZ O03 O2  O  0 1 N N N -20.071 -15.168 -34.947 -3.612 0.969  -0.002 O03 FGZ 3  
FGZ C04 C2  C  0 1 Y N N -20.746 -16.490 -33.066 -1.406 -0.087 -0.000 C04 FGZ 4  
FGZ C05 C3  C  0 1 Y N N -21.474 -17.603 -32.674 -0.644 -1.259 0.002  C05 FGZ 5  
FGZ C06 C4  C  0 1 Y N N -21.915 -17.686 -31.358 0.732  -1.184 0.007  C06 FGZ 6  
FGZ CL1 CL1 CL 0 0 N N N -22.844 -19.081 -30.836 1.679  -2.638 0.009  CL1 FGZ 7  
FGZ C08 C5  C  0 1 Y N N -21.621 -16.656 -30.456 1.362  0.056  0.009  C08 FGZ 8  
FGZ O09 O3  O  0 1 N N N -22.071 -16.747 -29.115 2.718  0.125  0.014  O09 FGZ 9  
FGZ C10 C6  C  0 1 Y N N -20.876 -15.553 -30.884 0.608  1.224  0.007  C10 FGZ 10 
FGZ CL2 CL2 CL 0 0 N N N -20.443 -14.198 -29.859 1.401  2.768  0.009  CL2 FGZ 11 
FGZ C12 C7  C  0 1 Y N N -20.447 -15.480 -32.190 -0.768 1.157  -0.003 C12 FGZ 12 
FGZ H1  H1  H  0 1 N N N -19.743 -15.241 -35.836 -4.574 0.868  -0.002 H1  FGZ 13 
FGZ H2  H2  H  0 1 N N N -21.695 -18.391 -33.378 -1.134 -2.221 -0.000 H2  FGZ 14 
FGZ H3  H3  H  0 1 N N N -21.793 -15.976 -28.634 3.114  0.146  -0.868 H3  FGZ 15 
FGZ H4  H4  H  0 1 N N N -19.875 -14.627 -32.524 -1.354 2.065  -0.009 H4  FGZ 16 
# 
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 
FGZ O01 C02 DOUB N N 1  
FGZ O03 C02 SING N N 2  
FGZ C02 C04 SING N N 3  
FGZ C04 C05 DOUB Y N 4  
FGZ C04 C12 SING Y N 5  
FGZ C05 C06 SING Y N 6  
FGZ C12 C10 DOUB Y N 7  
FGZ C06 CL1 SING N N 8  
FGZ C06 C08 DOUB Y N 9  
FGZ C10 C08 SING Y N 10 
FGZ C10 CL2 SING N N 11 
FGZ C08 O09 SING N N 12 
FGZ O03 H1  SING N N 13 
FGZ C05 H2  SING N N 14 
FGZ O09 H3  SING N N 15 
FGZ C12 H4  SING N N 16 
# 
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 
FGZ SMILES           ACDLabs              12.01 "O=C(c1cc(Cl)c(O)c(Cl)c1)O"                                           
FGZ InChI            InChI                1.03  "InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)" 
FGZ InChIKey         InChI                1.03  AULKDLUOQCUNOK-UHFFFAOYSA-N                                           
FGZ SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(Cl)c(O)c(Cl)c1"                                           
FGZ SMILES           CACTVS               3.385 "OC(=O)c1cc(Cl)c(O)c(Cl)c1"                                           
FGZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(cc(c(c1Cl)O)Cl)C(=O)O"                                           
FGZ SMILES           "OpenEye OEToolkits" 2.0.4 "c1c(cc(c(c1Cl)O)Cl)C(=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 
FGZ "SYSTEMATIC NAME" ACDLabs              12.01 "3,5-dichloro-4-hydroxybenzoic acid"         
FGZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3,5-bis(chloranyl)-4-oxidanyl-benzoic 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 
FGZ "Create component" 2016-05-17 EBI  
FGZ "Initial release"  2017-04-05 RCSB 
#