data_8HK # _chem_comp.id 8HK _chem_comp.name 4-pyridin-3-ylbenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 234.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HK _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 5N25 _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 8HK C2 C1 C 0 1 Y N N -3.092 3.136 14.886 0.421 1.215 -0.029 C2 8HK 1 8HK C10 C2 C 0 1 Y N N -5.118 2.191 15.739 -1.643 0.003 -0.064 C10 8HK 2 8HK C12 C3 C 0 1 Y N N -5.144 4.345 14.689 0.430 -1.195 -0.033 C12 8HK 3 8HK O1 O1 O 0 1 N N N -5.434 0.999 18.011 -3.795 -1.252 -0.644 O1 8HK 4 8HK C4 C4 C 0 1 Y N N -3.001 5.440 13.927 2.609 0.018 -0.002 C4 8HK 5 8HK C5 C5 C 0 1 Y N N -1.967 5.263 13.011 3.321 -1.179 0.011 C5 8HK 6 8HK C8 C6 C 0 1 Y N N -2.401 7.766 13.950 4.698 1.176 0.029 C8 8HK 7 8HK C11 C7 C 0 1 Y N N -5.824 3.310 15.317 -0.950 -1.194 -0.062 C11 8HK 8 8HK C1 C8 C 0 1 Y N N -3.762 4.287 14.480 1.125 0.013 -0.022 C1 8HK 9 8HK C7 C9 C 0 1 Y N N -1.403 7.477 13.043 5.331 -0.054 0.046 C7 8HK 10 8HK N3 N1 N 0 1 N N N -5.472 -0.493 16.067 -3.916 -0.014 1.488 N3 8HK 11 8HK C9 C10 C 0 1 Y N N -3.208 6.735 14.392 3.314 1.224 0.010 C9 8HK 12 8HK S1 S1 S 0 1 N N N -5.927 0.919 16.665 -3.405 -0.004 -0.087 S1 8HK 13 8HK C3 C11 C 0 1 Y N N -3.754 2.094 15.510 -0.959 1.205 -0.048 C3 8HK 14 8HK O2 O2 O 0 1 N N N -7.339 1.045 16.440 -3.804 1.248 -0.630 O2 8HK 15 8HK N6 N2 N 0 1 Y N N -1.172 6.249 12.571 4.638 -1.176 0.034 N6 8HK 16 8HK H1 H1 H 0 1 N N N -2.030 3.055 14.709 0.955 2.155 -0.016 H1 8HK 17 8HK H2 H2 H 0 1 N N N -5.693 5.213 14.355 0.970 -2.130 -0.032 H2 8HK 18 8HK H3 H3 H 0 1 N N N -1.794 4.267 12.630 2.788 -2.119 0.003 H3 8HK 19 8HK H4 H4 H 0 1 N N N -2.548 8.775 14.307 5.276 2.088 0.038 H4 8HK 20 8HK H5 H5 H 0 1 N N N -6.890 3.374 15.476 -1.489 -2.129 -0.083 H5 8HK 21 8HK H6 H6 H 0 1 N N N -0.776 8.285 12.697 6.410 -0.095 0.060 H6 8HK 22 8HK H7 H7 H 0 1 N N N -5.917 -1.230 16.575 -4.759 0.401 1.727 H7 8HK 23 8HK H8 H8 H 0 1 N N N -5.734 -0.547 15.104 -3.372 -0.436 2.171 H8 8HK 24 8HK H9 H9 H 0 1 N N N -4.000 6.934 15.099 2.793 2.170 0.004 H9 8HK 25 8HK H10 H10 H 0 1 N N N -3.212 1.211 15.817 -1.505 2.136 -0.050 H10 8HK 26 # 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 8HK N6 C5 DOUB Y N 1 8HK N6 C7 SING Y N 2 8HK C5 C4 SING Y N 3 8HK C7 C8 DOUB Y N 4 8HK C4 C9 DOUB Y N 5 8HK C4 C1 SING N N 6 8HK C8 C9 SING Y N 7 8HK C1 C12 DOUB Y N 8 8HK C1 C2 SING Y N 9 8HK C12 C11 SING Y N 10 8HK C2 C3 DOUB Y N 11 8HK C11 C10 DOUB Y N 12 8HK C3 C10 SING Y N 13 8HK C10 S1 SING N N 14 8HK N3 S1 SING N N 15 8HK O2 S1 DOUB N N 16 8HK S1 O1 DOUB N N 17 8HK C2 H1 SING N N 18 8HK C12 H2 SING N N 19 8HK C5 H3 SING N N 20 8HK C8 H4 SING N N 21 8HK C11 H5 SING N N 22 8HK C7 H6 SING N N 23 8HK N3 H7 SING N N 24 8HK N3 H8 SING N N 25 8HK C9 H9 SING N N 26 8HK C3 H10 SING N N 27 # 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 8HK InChI InChI 1.03 "InChI=1S/C11H10N2O2S/c12-16(14,15)11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-8H,(H2,12,14,15)" 8HK InChIKey InChI 1.03 FGJNMMSBSNRDFJ-UHFFFAOYSA-N 8HK SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2cccnc2" 8HK SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2cccnc2" 8HK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)c2ccc(cc2)S(=O)(=O)N" 8HK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)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 8HK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 4-pyridin-3-ylbenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8HK "Create component" 2017-02-07 EBI 8HK "Initial release" 2017-12-27 RCSB #