data_WDT # _chem_comp.id WDT _chem_comp.name "2-nitro-5-(phenylsulfonyl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-19 _chem_comp.pdbx_modified_date 2015-04-10 _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 279.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WDT _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 4WDT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 WDT C17 C1 C 0 1 Y N N -4.230 22.298 33.582 4.229 2.245 0.084 C17 WDT 1 WDT C14 C2 C 0 1 Y N N -5.247 23.051 33.014 3.874 1.606 1.258 C14 WDT 2 WDT C15 C3 C 0 1 Y N N -3.034 22.940 33.672 3.752 1.782 -1.127 C15 WDT 3 WDT C9 C4 C 0 1 Y N N -3.150 28.785 35.417 -2.035 -0.155 1.435 C9 WDT 4 WDT C10 C5 C 0 1 Y N N -5.085 24.343 32.577 3.041 0.504 1.219 C10 WDT 5 WDT C11 C6 C 0 1 Y N N -2.811 24.244 33.232 2.923 0.676 -1.166 C11 WDT 6 WDT C4 C7 C 0 1 Y N N -3.835 28.111 34.404 -0.739 -0.624 1.330 C4 WDT 7 WDT C3 C8 C 0 1 Y N N -1.717 27.664 33.233 -0.862 -0.454 -1.055 C3 WDT 8 WDT C12 C9 C 0 1 Y N N -1.784 28.915 35.334 -2.751 0.161 0.296 C12 WDT 9 WDT C8 C10 C 0 1 Y N N -1.091 28.353 34.239 -2.165 0.012 -0.953 C8 WDT 10 WDT C5 C11 C 0 1 Y N N -3.860 24.948 32.695 2.563 0.040 0.007 C5 WDT 11 WDT C1 C12 C 0 1 Y N N -3.083 27.556 33.368 -0.153 -0.773 0.087 C1 WDT 12 WDT N16 N1 N 1 1 N N N -1.160 29.538 36.448 -4.141 0.657 0.408 N16 WDT 13 WDT O19 O1 O -1 1 N N N -1.701 29.663 37.600 -4.771 0.935 -0.597 O19 WDT 14 WDT O18 O2 O 0 1 N N N 0.066 29.768 36.475 -4.654 0.787 1.504 O18 WDT 15 WDT O6 O3 O 0 1 N N N -2.949 26.462 30.935 1.630 -1.919 -1.344 O6 WDT 16 WDT O7 O4 O 0 1 N N N -5.160 27.127 32.139 1.757 -2.103 1.146 O7 WDT 17 WDT O13 O5 O 0 1 N N N 0.241 28.447 34.193 -2.865 0.327 -2.075 O13 WDT 18 WDT S2 S1 S 0 1 N N N -3.792 26.628 32.080 1.501 -1.365 -0.042 S2 WDT 19 WDT H1 H1 H 0 1 N N N -4.376 21.284 33.925 4.877 3.109 0.115 H1 WDT 20 WDT H2 H2 H 0 1 N N N -6.221 22.596 32.910 4.247 1.969 2.204 H2 WDT 21 WDT H3 H3 H 0 1 N N N -2.205 22.406 34.112 4.026 2.283 -2.043 H3 WDT 22 WDT H4 H4 H 0 1 N N N -3.688 29.200 36.257 -2.491 -0.040 2.407 H4 WDT 23 WDT H5 H5 H 0 1 N N N -5.917 24.879 32.143 2.760 0.007 2.136 H5 WDT 24 WDT H6 H6 H 0 1 N N N -1.831 24.692 33.312 2.549 0.314 -2.113 H6 WDT 25 WDT H7 H7 H 0 1 N N N -4.911 28.022 34.422 -0.183 -0.874 2.222 H7 WDT 26 WDT H8 H8 H 0 1 N N N -1.180 27.238 32.398 -0.404 -0.571 -2.026 H8 WDT 27 WDT H9 H9 H 0 1 N N N 0.552 28.922 34.955 -3.368 -0.411 -2.445 H9 WDT 28 # 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 WDT O6 S2 DOUB N N 1 WDT S2 O7 DOUB N N 2 WDT S2 C5 SING N N 3 WDT S2 C1 SING N N 4 WDT C10 C5 DOUB Y N 5 WDT C10 C14 SING Y N 6 WDT C5 C11 SING Y N 7 WDT C14 C17 DOUB Y N 8 WDT C11 C15 DOUB Y N 9 WDT C3 C1 DOUB Y N 10 WDT C3 C8 SING Y N 11 WDT C1 C4 SING Y N 12 WDT C17 C15 SING Y N 13 WDT O13 C8 SING N N 14 WDT C8 C12 DOUB Y N 15 WDT C4 C9 DOUB Y N 16 WDT C12 C9 SING Y N 17 WDT C12 N16 SING N N 18 WDT N16 O18 DOUB N N 19 WDT N16 O19 SING N N 20 WDT C17 H1 SING N N 21 WDT C14 H2 SING N N 22 WDT C15 H3 SING N N 23 WDT C9 H4 SING N N 24 WDT C10 H5 SING N N 25 WDT C11 H6 SING N N 26 WDT C4 H7 SING N N 27 WDT C3 H8 SING N N 28 WDT O13 H9 SING N N 29 # 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 WDT SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1)c2cc(O)c([N+]([O-])=O)cc2" WDT InChI InChI 1.03 "InChI=1S/C12H9NO5S/c14-12-8-10(6-7-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h1-8,14H" WDT InChIKey InChI 1.03 MPJBDZGASMKZSN-UHFFFAOYSA-N WDT SMILES_CANONICAL CACTVS 3.385 "Oc1cc(ccc1[N+]([O-])=O)[S](=O)(=O)c2ccccc2" WDT SMILES CACTVS 3.385 "Oc1cc(ccc1[N+]([O-])=O)[S](=O)(=O)c2ccccc2" WDT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)O)[N+](=O)[O-]" WDT SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)O)[N+](=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 WDT "SYSTEMATIC NAME" ACDLabs 12.01 "2-nitro-5-(phenylsulfonyl)phenol" WDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-nitro-5-(phenylsulfonyl)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 WDT "Create component" 2014-09-19 PDBJ WDT "Initial release" 2015-04-15 RCSB #