data_8HE # _chem_comp.id 8HE _chem_comp.name "4-(4-cyanophenyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-07 _chem_comp.pdbx_modified_date 2017-12-22 _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 258.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HE _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 5N24 _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 8HE C1 C1 C 0 1 Y N N -3.643 4.224 14.525 -0.416 0.000 0.040 C1 8HE 1 8HE C2 C2 C 0 1 Y N N -5.035 4.327 14.759 0.284 -1.206 0.049 C2 8HE 2 8HE C3 C3 C 0 1 Y N N -5.726 3.273 15.402 1.664 -1.199 0.060 C3 8HE 3 8HE C5 C4 C 0 1 Y N N -1.869 5.037 12.923 -2.595 1.209 0.014 C5 8HE 4 8HE C6 C5 C 0 1 Y N N -1.105 6.076 12.390 -3.972 1.210 -0.008 C6 8HE 5 8HE C7 C6 C 0 1 Y N N -1.265 7.375 12.873 -4.671 -0.000 -0.022 C7 8HE 6 8HE C8 C7 C 0 1 Y N N -2.188 7.648 13.880 -3.971 -1.210 -0.014 C8 8HE 7 8HE C9 C8 C 0 1 Y N N -2.958 6.608 14.402 -2.595 -1.209 0.009 C9 8HE 8 8HE C10 C9 C 0 1 Y N N -5.062 2.104 15.817 2.353 0.000 0.063 C10 8HE 9 8HE C11 C10 C 0 1 Y N N -3.680 2.030 15.580 1.664 1.200 0.055 C11 8HE 10 8HE C12 C11 C 0 1 Y N N -2.986 3.067 14.947 0.284 1.206 0.043 C12 8HE 11 8HE S1 S1 S 0 1 N N N -5.830 0.884 16.602 4.115 0.000 0.077 S1 8HE 12 8HE O1 O1 O 0 1 N N N -7.273 1.010 16.425 4.511 1.251 0.622 O1 8HE 13 8HE O2 O2 O 0 1 N N N -5.367 1.001 17.960 4.511 -1.248 0.628 O2 8HE 14 8HE N3 N1 N 0 1 N N N -5.355 -0.530 16.022 4.618 -0.003 -1.501 N3 8HE 15 8HE C4 C12 C 0 1 Y N N -2.824 5.308 13.896 -1.898 0.000 0.023 C4 8HE 16 8HE N7 N2 N 0 1 N N N 0.097 9.169 11.908 -7.239 -0.000 -0.063 N7 8HE 17 8HE C81 C13 C 0 1 N N N -0.549 8.325 12.374 -6.103 -0.000 -0.045 C81 8HE 18 8HE H1 H1 H 0 1 N N N -5.570 5.211 14.446 -0.253 -2.143 0.047 H1 8HE 19 8HE H2 H2 H 0 1 N N N -6.787 3.368 15.578 2.207 -2.133 0.066 H2 8HE 20 8HE H3 H3 H 0 1 N N N -1.719 4.024 12.580 -2.055 2.143 0.021 H3 8HE 21 8HE H4 H4 H 0 1 N N N -0.391 5.875 11.605 -4.511 2.146 -0.014 H4 8HE 22 8HE H5 H5 H 0 1 N N N -2.306 8.655 14.253 -4.511 -2.146 -0.024 H5 8HE 23 8HE H6 H6 H 0 1 N N N -3.660 6.806 15.199 -2.054 -2.143 0.015 H6 8HE 24 8HE H7 H7 H 0 1 N N N -3.139 1.150 15.894 2.207 2.133 0.058 H7 8HE 25 8HE H8 H8 H 0 1 N N N -1.923 2.971 14.782 -0.253 2.143 0.036 H8 8HE 26 8HE H9 H9 H 0 1 N N N -5.828 -1.266 16.507 3.965 -0.005 -2.218 H9 8HE 27 8HE H10 H10 H 0 1 N N N -5.572 -0.580 15.047 5.566 -0.004 -1.707 H10 8HE 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 8HE N7 C81 TRIP N N 1 8HE C81 C7 SING N N 2 8HE C6 C7 DOUB Y N 3 8HE C6 C5 SING Y N 4 8HE C7 C8 SING Y N 5 8HE C5 C4 DOUB Y N 6 8HE C8 C9 DOUB Y N 7 8HE C4 C9 SING Y N 8 8HE C4 C1 SING N N 9 8HE C1 C2 DOUB Y N 10 8HE C1 C12 SING Y N 11 8HE C2 C3 SING Y N 12 8HE C12 C11 DOUB Y N 13 8HE C3 C10 DOUB Y N 14 8HE C11 C10 SING Y N 15 8HE C10 S1 SING N N 16 8HE N3 S1 SING N N 17 8HE O1 S1 DOUB N N 18 8HE S1 O2 DOUB N N 19 8HE C2 H1 SING N N 20 8HE C3 H2 SING N N 21 8HE C5 H3 SING N N 22 8HE C6 H4 SING N N 23 8HE C8 H5 SING N N 24 8HE C9 H6 SING N N 25 8HE C11 H7 SING N N 26 8HE C12 H8 SING N N 27 8HE N3 H9 SING N N 28 8HE N3 H10 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 8HE InChI InChI 1.03 "InChI=1S/C13H10N2O2S/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)18(15,16)17/h1-8H,(H2,15,16,17)" 8HE InChIKey InChI 1.03 LPESBVCEXRGQGA-UHFFFAOYSA-N 8HE SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)C#N" 8HE SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)C#N" 8HE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)c2ccc(cc2)S(=O)(=O)N" 8HE SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)c2ccc(cc2)S(=O)(=O)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 8HE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(4-cyanophenyl)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 8HE "Create component" 2017-02-07 EBI 8HE "Initial release" 2017-12-27 RCSB #