data_HRC # _chem_comp.id HRC _chem_comp.name "N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-09 _chem_comp.pdbx_modified_date 2013-10-18 _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 277.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRC _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 4JWL _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 HRC O1 O1 O 0 1 N N N -0.422 45.680 56.933 0.601 1.910 1.215 O1 HRC 1 HRC S S S 0 1 N N N 0.531 44.781 56.289 1.171 1.520 -0.026 S HRC 2 HRC O2 O2 O 0 1 N N N 1.794 45.485 56.092 2.105 2.320 -0.739 O2 HRC 3 HRC C9 C9 C 0 1 Y N N 0.726 43.550 57.322 1.958 -0.032 0.254 C9 HRC 4 HRC C14 C14 C 0 1 Y N N 1.912 42.831 57.304 1.615 -0.791 1.357 C14 HRC 5 HRC C13 C13 C 0 1 Y N N 2.062 41.759 58.189 2.233 -2.009 1.577 C13 HRC 6 HRC C12 C12 C 0 1 Y N N 1.046 41.420 59.087 3.191 -2.467 0.693 C12 HRC 7 HRC C11 C11 C 0 1 Y N N -0.150 42.136 59.106 3.533 -1.708 -0.411 C11 HRC 8 HRC C10 C10 C 0 1 Y N N -0.307 43.203 58.217 2.913 -0.493 -0.633 C10 HRC 9 HRC N N N 0 1 N N N -0.185 44.111 54.985 -0.095 1.248 -1.058 N HRC 10 HRC C1 C1 C 0 1 Y N N 0.476 43.461 53.987 -1.186 0.477 -0.640 C1 HRC 11 HRC C6 C6 C 0 1 Y N N 1.476 44.011 53.179 -2.130 1.020 0.222 C6 HRC 12 HRC C7 C7 C 0 1 N N N 1.775 45.482 53.194 -1.981 2.439 0.706 C7 HRC 13 HRC C2 C2 C 0 1 Y N N 0.259 42.090 53.914 -1.327 -0.828 -1.091 C2 HRC 14 HRC C8 C8 C 0 1 N N N -0.787 41.403 54.765 -0.306 -1.416 -2.031 C8 HRC 15 HRC C3 C3 C 0 1 Y N N 0.993 41.287 53.036 -2.404 -1.588 -0.678 C3 HRC 16 HRC C4 C4 C 0 1 Y N N 1.982 41.837 52.212 -3.343 -1.047 0.188 C4 HRC 17 HRC O3 O3 O 0 1 N N N 2.729 41.066 51.355 -4.403 -1.796 0.594 O3 HRC 18 HRC C5 C5 C 0 1 Y N N 2.209 43.219 52.294 -3.206 0.259 0.634 C5 HRC 19 HRC H1 H1 H 0 1 N N N 2.705 43.094 56.619 0.866 -0.433 2.048 H1 HRC 20 HRC H2 H2 H 0 1 N N N 2.976 41.184 58.179 1.966 -2.601 2.440 H2 HRC 21 HRC H3 H3 H 0 1 N N N 1.189 40.597 59.772 3.674 -3.418 0.865 H3 HRC 22 HRC H4 H4 H 0 1 N N N -0.939 41.871 59.794 4.282 -2.066 -1.101 H4 HRC 23 HRC H5 H5 H 0 1 N N N -1.228 43.767 58.215 3.177 0.098 -1.497 H5 HRC 24 HRC H6 H6 H 0 1 N N N -0.679 44.856 54.538 -0.081 1.623 -1.953 H6 HRC 25 HRC H7 H7 H 0 1 N N N 1.141 45.993 52.454 -2.592 3.099 0.091 H7 HRC 26 HRC H8 H8 H 0 1 N N N 1.569 45.888 54.196 -2.307 2.505 1.744 H8 HRC 27 HRC H9 H9 H 0 1 N N N 2.834 45.643 52.943 -0.935 2.740 0.634 H9 HRC 28 HRC H10 H10 H 0 1 N N N -0.334 41.079 55.714 0.439 -1.968 -1.458 H10 HRC 29 HRC H11 H11 H 0 1 N N N -1.609 42.104 54.972 -0.801 -2.092 -2.729 H11 HRC 30 HRC H12 H12 H 0 1 N N N -1.179 40.527 54.228 0.182 -0.614 -2.585 H12 HRC 31 HRC H13 H13 H 0 1 N N N 0.794 40.226 52.993 -2.514 -2.604 -1.028 H13 HRC 32 HRC H14 H14 H 0 1 N N N 2.452 40.160 51.420 -5.178 -1.727 0.019 H14 HRC 33 HRC H15 H15 H 0 1 N N N 2.959 43.675 51.665 -3.938 0.679 1.308 H15 HRC 34 # 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 HRC O3 C4 SING N N 1 HRC C4 C5 DOUB Y N 2 HRC C4 C3 SING Y N 3 HRC C5 C6 SING Y N 4 HRC C3 C2 DOUB Y N 5 HRC C6 C7 SING N N 6 HRC C6 C1 DOUB Y N 7 HRC C2 C1 SING Y N 8 HRC C2 C8 SING N N 9 HRC C1 N SING N N 10 HRC N S SING N N 11 HRC O2 S DOUB N N 12 HRC S O1 DOUB N N 13 HRC S C9 SING N N 14 HRC C14 C9 DOUB Y N 15 HRC C14 C13 SING Y N 16 HRC C9 C10 SING Y N 17 HRC C13 C12 DOUB Y N 18 HRC C10 C11 DOUB Y N 19 HRC C12 C11 SING Y N 20 HRC C14 H1 SING N N 21 HRC C13 H2 SING N N 22 HRC C12 H3 SING N N 23 HRC C11 H4 SING N N 24 HRC C10 H5 SING N N 25 HRC N H6 SING N N 26 HRC C7 H7 SING N N 27 HRC C7 H8 SING N N 28 HRC C7 H9 SING N N 29 HRC C8 H10 SING N N 30 HRC C8 H11 SING N N 31 HRC C8 H12 SING N N 32 HRC C3 H13 SING N N 33 HRC O3 H14 SING N N 34 HRC C5 H15 SING N N 35 # 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 HRC SMILES ACDLabs 12.01 "O=S(=O)(Nc1c(cc(O)cc1C)C)c2ccccc2" HRC InChI InChI 1.03 "InChI=1S/C14H15NO3S/c1-10-8-12(16)9-11(2)14(10)15-19(17,18)13-6-4-3-5-7-13/h3-9,15-16H,1-2H3" HRC InChIKey InChI 1.03 GLDVWHQVGHPIFH-UHFFFAOYSA-N HRC SMILES_CANONICAL CACTVS 3.370 "Cc1cc(O)cc(C)c1N[S](=O)(=O)c2ccccc2" HRC SMILES CACTVS 3.370 "Cc1cc(O)cc(C)c1N[S](=O)(=O)c2ccccc2" HRC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1NS(=O)(=O)c2ccccc2)C)O" HRC SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1NS(=O)(=O)c2ccccc2)C)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 HRC "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide" HRC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(2,6-dimethyl-4-oxidanyl-phenyl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HRC "Create component" 2013-04-09 PDBJ HRC "Initial release" 2013-10-23 RCSB #