data_DCN
# 
_chem_comp.id                                    DCN 
_chem_comp.name                                  DICLOSAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 Cl2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        255.097 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DCN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1JW7 
_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 
DCN C1   C1   C  0 1 Y N N 15.884 9.938  21.563 0.524  -0.055 3.368  C1   DCN 1  
DCN C2   C2   C  0 1 Y N N 16.014 8.620  22.060 -0.831 0.017  3.100  C2   DCN 2  
DCN C6   C6   C  0 1 Y N N 14.600 10.551 21.576 1.438  -0.033 2.327  C6   DCN 3  
DCN C5   C5   C  0 1 Y N N 13.428 9.805  22.112 0.990  0.066  1.013  C5   DCN 4  
DCN C4   C4   C  0 1 Y N N 13.602 8.460  22.605 -0.369 0.133  0.750  C4   DCN 5  
DCN C3   C3   C  0 1 Y N N 14.893 7.852  22.583 -1.276 0.111  1.793  C3   DCN 6  
DCN C11  C11  C  0 1 Y N N 9.056  9.964  19.141 -0.306 -0.023 -3.505 C11  DCN 7  
DCN C10  C10  C  0 1 Y N N 8.826  10.832 20.291 0.103  1.191  -2.986 C10  DCN 8  
DCN C9   C9   C  0 1 Y N N 9.870  10.982 21.270 0.837  1.231  -1.816 C9   DCN 9  
DCN C8   C8   C  0 1 Y N N 11.167 10.259 21.113 1.162  0.051  -1.162 C8   DCN 10 
DCN C12  C12  C  0 1 Y N N 10.299 9.274  18.988 0.016  -1.201 -2.855 C12  DCN 11 
DCN C13  C13  C  0 1 Y N N 11.335 9.426  19.969 0.755  -1.166 -1.688 C13  DCN 12 
DCN O7   O7   O  0 1 N N N 12.172 10.433 22.121 1.883  0.088  -0.011 O7   DCN 13 
DCN CL14 CL14 CL 0 0 N N N 17.580 7.882  22.057 -1.975 -0.010 4.405  CL14 DCN 14 
DCN CL15 CL15 CL 0 0 N N N 7.855  9.737  17.938 -1.228 -0.070 -4.976 CL15 DCN 15 
DCN O17  O17  O  0 1 N N N 14.444 11.772 21.120 2.770  -0.104 2.589  O17  DCN 16 
DCN H1   H1   H  0 1 N N N 16.743 10.469 21.181 0.869  -0.129 4.388  H1   DCN 17 
DCN H4   H4   H  0 1 N N N 12.755 7.913  22.991 -0.719 0.206  -0.268 H4   DCN 18 
DCN H3   H3   H  0 1 N N N 15.035 6.845  22.946 -2.335 0.168  1.587  H3   DCN 19 
DCN H10  H10  H  0 1 N N N 7.887  11.354 20.406 -0.149 2.109  -3.495 H10  DCN 20 
DCN H9   H9   H  0 1 N N N 9.714  11.623 22.125 1.156  2.179  -1.410 H9   DCN 21 
DCN H12  H12  H  0 1 N N N 10.459 8.636  18.131 -0.304 -2.148 -3.262 H12  DCN 22 
DCN H13  H13  H  0 1 N N N 12.266 8.895  19.837 1.007  -2.085 -1.180 H13  DCN 23 
DCN H17  H17  H  0 1 N N N 14.406 12.380 21.849 3.006  -1.042 2.589  H17  DCN 24 
# 
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 
DCN C1  C2   DOUB Y N 1  
DCN C1  C6   SING Y N 2  
DCN C1  H1   SING N N 3  
DCN C2  C3   SING Y N 4  
DCN C2  CL14 SING N N 5  
DCN C6  C5   DOUB Y N 6  
DCN C6  O17  SING N N 7  
DCN C5  C4   SING Y N 8  
DCN C5  O7   SING N N 9  
DCN C4  C3   DOUB Y N 10 
DCN C4  H4   SING N N 11 
DCN C3  H3   SING N N 12 
DCN C11 C10  DOUB Y N 13 
DCN C11 C12  SING Y N 14 
DCN C11 CL15 SING N N 15 
DCN C10 C9   SING Y N 16 
DCN C10 H10  SING N N 17 
DCN C9  C8   DOUB Y N 18 
DCN C9  H9   SING N N 19 
DCN C8  C13  SING Y N 20 
DCN C8  O7   SING N N 21 
DCN C12 C13  DOUB Y N 22 
DCN C12 H12  SING N N 23 
DCN C13 H13  SING N N 24 
DCN O17 H17  SING N N 25 
# 
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 
DCN SMILES           ACDLabs              10.04 Clc2cc(O)c(Oc1ccc(Cl)cc1)cc2                                             
DCN InChI            InChI                1.02b InChI=1/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H 
DCN InChIKey         InChI                1.02b BYNQFCJOHGOKSS-UHFFFAOYAW                                                
DCN SMILES_CANONICAL CACTVS               3.341 Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2                                               
DCN SMILES           CACTVS               3.341 Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2                                               
DCN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Oc2ccc(cc2O)Cl)Cl                                               
DCN SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Oc2ccc(cc2O)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 
DCN "SYSTEMATIC NAME" ACDLabs              10.04 5-chloro-2-(4-chlorophenoxy)phenol 
DCN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-chloro-2-(4-chlorophenoxy)phenol 
# 
