data_6OR # _chem_comp.id 6OR _chem_comp.name "3,5-dichloro-4-hydroxybenzene-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 Cl2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-16 _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 243.065 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6OR _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 5JZ9 _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 6OR C01 C1 C 0 1 Y N N -20.619 -16.537 -33.954 0.192 1.198 -0.040 C01 6OR 1 6OR C02 C2 C 0 1 Y N N -20.202 -15.250 -34.254 0.882 -0.000 -0.051 C02 6OR 2 6OR C03 C3 C 0 1 Y N N -20.036 -14.327 -33.228 0.192 -1.198 -0.037 C03 6OR 3 6OR C04 C4 C 0 1 Y N N -20.282 -14.697 -31.911 -1.191 -1.201 -0.012 C04 6OR 4 6OR C05 C5 C 0 1 Y N N -20.695 -15.984 -31.622 -1.886 0.000 -0.001 C05 6OR 5 6OR C06 C6 C 0 1 Y N N -20.867 -16.901 -32.641 -1.191 1.201 -0.015 C06 6OR 6 6OR CL7 CL1 CL 0 0 N N N -21.392 -18.500 -32.256 -2.056 2.706 0.005 CL7 6OR 7 6OR O08 O1 O 0 1 N N N -20.942 -16.350 -30.319 -3.245 0.000 0.023 O08 6OR 8 6OR CL9 CL2 CL 0 0 N N N -20.081 -13.575 -30.611 -2.056 -2.706 0.004 CL9 6OR 9 6OR S10 S1 S 0 1 N N N -19.886 -14.782 -35.933 2.643 -0.000 -0.082 S10 6OR 10 6OR O11 O2 O 0 1 N N N -19.053 -13.523 -36.003 3.120 0.002 1.363 O11 6OR 11 6OR O12 O3 O 0 1 N N N -18.965 -15.762 -36.621 3.035 -1.251 -0.632 O12 6OR 12 6OR O13 O4 O 0 1 N N N -21.181 -14.613 -36.699 3.035 1.249 -0.636 O13 6OR 13 6OR H011 H1 H 0 0 N N N -20.751 -17.259 -34.747 0.734 2.132 -0.047 H011 6OR 14 6OR H031 H2 H 0 0 N N N -19.715 -13.321 -33.455 0.733 -2.133 -0.046 H031 6OR 15 6OR H081 H3 H 0 0 N N N -20.778 -15.611 -29.745 -3.623 0.001 0.913 H081 6OR 16 6OR H1 H4 H 0 1 N N N -18.231 -13.711 -36.440 4.082 0.002 1.460 H1 6OR 17 # 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 6OR O13 S10 DOUB N N 1 6OR O12 S10 DOUB N N 2 6OR O11 S10 SING N N 3 6OR S10 C02 SING N N 4 6OR C02 C01 DOUB Y N 5 6OR C02 C03 SING Y N 6 6OR C01 C06 SING Y N 7 6OR C03 C04 DOUB Y N 8 6OR C06 CL7 SING N N 9 6OR C06 C05 DOUB Y N 10 6OR C04 C05 SING Y N 11 6OR C04 CL9 SING N N 12 6OR C05 O08 SING N N 13 6OR C01 H011 SING N N 14 6OR C03 H031 SING N N 15 6OR O08 H081 SING N N 16 6OR O11 H1 SING N N 17 # 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 6OR SMILES ACDLabs 12.01 "c1c(c(c(cc1S(O)(=O)=O)Cl)O)Cl" 6OR InChI InChI 1.03 "InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)" 6OR InChIKey InChI 1.03 PGDCAFRJYQICAY-UHFFFAOYSA-N 6OR SMILES_CANONICAL CACTVS 3.385 "Oc1c(Cl)cc(cc1Cl)[S](O)(=O)=O" 6OR SMILES CACTVS 3.385 "Oc1c(Cl)cc(cc1Cl)[S](O)(=O)=O" 6OR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(cc(c(c1Cl)O)Cl)S(=O)(=O)O" 6OR SMILES "OpenEye OEToolkits" 2.0.4 "c1c(cc(c(c1Cl)O)Cl)S(=O)(=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 6OR "SYSTEMATIC NAME" ACDLabs 12.01 "3,5-dichloro-4-hydroxybenzene-1-sulfonic acid" 6OR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3,5-bis(chloranyl)-4-oxidanyl-benzenesulfonic 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 6OR "Create component" 2016-05-16 EBI 6OR "Initial release" 2017-04-05 RCSB #