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 2011-06-04 _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 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" DCN InChI InChI 1.03 "InChI=1S/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 1.03 BYNQFCJOHGOKSS-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DCN "Create component" 2001-09-13 RCSB DCN "Modify descriptor" 2011-06-04 RCSB #