data_50Q
# 
_chem_comp.id                                    50Q 
_chem_comp.name                                  "5-(3,4-dichloro-phenoxy)-benzene-1,3-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 Cl2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-30 
_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                        271.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     50Q 
_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        4BQG 
_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 
50Q C10 C10 C  0 1 Y N N 5.561  12.108 24.017 2.801  -1.764 0.002  C10 50Q 1  
50Q C13 C13 C  0 1 Y N N 4.552  14.046 25.079 1.920  0.467  0.001  C13 50Q 2  
50Q C15 C15 C  0 1 Y N N 3.321  13.418 25.209 0.634  -0.039 0.005  C15 50Q 3  
50Q O05 O05 O  0 1 N N N -0.526 13.259 21.340 -3.966 0.747  -2.385 O05 50Q 4  
50Q C04 C04 C  0 1 Y N N -0.460 12.649 22.536 -3.450 0.313  -1.205 C04 50Q 5  
50Q C03 C03 C  0 1 Y N N -1.632 12.281 23.221 -3.981 0.768  -0.007 C03 50Q 6  
50Q C02 C02 C  0 1 Y N N -1.539 11.657 24.465 -3.455 0.324  1.197  C02 50Q 7  
50Q O01 O01 O  0 1 N N N -2.650 11.264 25.158 -3.975 0.770  2.371  O01 50Q 8  
50Q C19 C19 C  0 1 Y N N -0.287 11.379 24.987 -2.399 -0.575 1.204  C19 50Q 9  
50Q C09 C09 C  0 1 Y N N 4.340  11.474 24.143 1.517  -2.273 0.006  C09 50Q 10 
50Q C11 C11 C  0 1 Y N N 5.631  13.414 24.500 3.004  -0.395 -0.000 C11 50Q 11 
50Q C16 C16 C  0 1 Y N N 3.242  12.103 24.721 0.430  -1.411 0.008  C16 50Q 12 
50Q CL6 CL6 CL 0 0 N N N 7.164  14.332 24.435 4.619  0.242  -0.005 CL6 50Q 13 
50Q O17 O17 O  0 1 N N N 2.080  11.385 24.816 -0.834 -1.911 0.013  O17 50Q 14 
50Q CL5 CL5 CL 0 0 N N N 4.863  15.712 25.662 2.177  2.184  -0.002 CL5 50Q 15 
50Q C18 C18 C  0 1 Y N N 0.861  11.724 24.280 -1.869 -1.030 0.006  C18 50Q 16 
50Q C06 C06 C  0 1 Y N N 0.783  12.371 23.054 -2.398 -0.590 -1.198 C06 50Q 17 
50Q H10 H10 H  0 1 N N N 6.414  11.619 23.569 3.648  -2.434 0.006  H10 50Q 18 
50Q H09 H09 H  0 1 N N N 4.235  10.461 23.783 1.360  -3.341 0.008  H09 50Q 19 
50Q H15 H15 H  0 1 N N N 2.473  13.912 25.659 -0.212 0.633  0.006  H15 50Q 20 
50Q H01 H01 H  0 1 N N N -2.387 10.861 25.977 -4.698 0.226  2.713  H01 50Q 21 
50Q H03 H03 H  0 1 N N N -2.600 12.481 22.786 -4.803 1.468  -0.012 H03 50Q 22 
50Q H19 H19 H  0 1 N N N -0.201 10.892 25.947 -1.990 -0.920 2.142  H19 50Q 23 
50Q H05 H05 H  0 1 N N N 0.353  13.434 21.024 -4.690 0.202  -2.722 H05 50Q 24 
50Q H06 H06 H  0 1 N N N 1.679  12.650 22.519 -1.987 -0.948 -2.131 H06 50Q 25 
# 
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 
50Q C10 C09 SING Y N 1  
50Q C10 C11 DOUB Y N 2  
50Q C13 C15 DOUB Y N 3  
50Q C13 C11 SING Y N 4  
50Q C13 CL5 SING N N 5  
50Q C15 C16 SING Y N 6  
50Q O01 C02 SING N N 7  
50Q C02 C03 DOUB Y N 8  
50Q C02 C19 SING Y N 9  
50Q C03 C04 SING Y N 10 
50Q C04 O05 SING N N 11 
50Q C04 C06 DOUB Y N 12 
50Q C06 C18 SING Y N 13 
50Q C09 C16 DOUB Y N 14 
50Q C11 CL6 SING N N 15 
50Q C16 O17 SING N N 16 
50Q O17 C18 SING N N 17 
50Q C18 C19 DOUB Y N 18 
50Q C10 H10 SING N N 19 
50Q C09 H09 SING N N 20 
50Q C15 H15 SING N N 21 
50Q O01 H01 SING N N 22 
50Q C03 H03 SING N N 23 
50Q C19 H19 SING N N 24 
50Q O05 H05 SING N N 25 
50Q C06 H06 SING N N 26 
# 
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 
50Q SMILES           ACDLabs              12.01 "Clc2ccc(Oc1cc(O)cc(O)c1)cc2Cl"                                                    
50Q InChI            InChI                1.03  "InChI=1S/C12H8Cl2O3/c13-11-2-1-9(6-12(11)14)17-10-4-7(15)3-8(16)5-10/h1-6,15-16H" 
50Q InChIKey         InChI                1.03  MACRIRNSUBEWEK-UHFFFAOYSA-N                                                        
50Q SMILES_CANONICAL CACTVS               3.385 "Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1"                                                  
50Q SMILES           CACTVS               3.385 "Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1"                                                  
50Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Oc2cc(cc(c2)O)O)Cl)Cl"                                                  
50Q SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Oc2cc(cc(c2)O)O)Cl)Cl"                                                  
# 
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 
50Q "SYSTEMATIC NAME" ACDLabs              12.01 "5-(3,4-dichlorophenoxy)benzene-1,3-diol"       
50Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[3,4-bis(chloranyl)phenoxy]benzene-1,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
50Q "Create component"  2013-05-30 EBI  
50Q "Initial release"   2013-10-23 RCSB 
50Q "Modify descriptor" 2014-09-05 RCSB 
# 
