data_6YP # _chem_comp.id 6YP _chem_comp.name 4-butylbenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-27 _chem_comp.pdbx_modified_date 2017-08-11 _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 213.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6YP _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 5LL8 _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 6YP C4 C1 C 0 1 Y N N 17.021 3.702 14.206 -1.418 0.007 -0.679 C4 6YP 1 6YP C2 C2 C 0 1 N N N 18.348 5.874 14.246 -3.709 -0.004 0.269 C2 6YP 2 6YP C6 C3 C 0 1 Y N N 15.152 2.657 15.329 0.603 -1.194 -0.229 C6 6YP 3 6YP C5 C4 C 0 1 Y N N 15.682 3.685 14.567 -0.744 -1.191 -0.536 C5 6YP 4 6YP C8 C5 C 0 1 Y N N 17.315 1.614 15.394 0.604 1.200 -0.208 C8 6YP 5 6YP O1 O1 O 0 1 N N N 15.873 0.481 18.061 3.267 -1.258 0.933 O1 6YP 6 6YP S S1 S 0 1 N N N 15.315 0.305 16.745 2.996 -0.003 0.324 S 6YP 7 6YP O O2 O 0 1 N N N 13.883 0.420 16.658 3.267 1.241 0.955 O 6YP 8 6YP N N1 N 0 1 N N N 15.814 -1.019 16.113 3.824 0.010 -1.110 N 6YP 9 6YP C7 C6 C 0 1 Y N N 15.973 1.613 15.745 1.278 0.001 -0.066 C7 6YP 10 6YP C9 C7 C 0 1 Y N N 17.824 2.650 14.626 -0.744 1.203 -0.515 C9 6YP 11 6YP C3 C8 C 0 1 N N N 17.592 4.840 13.388 -2.886 0.011 -1.020 C3 6YP 12 6YP C1 C9 C 0 1 N N N 18.963 7.017 13.467 -5.199 -0.001 -0.077 C1 6YP 13 6YP C C10 C 0 1 N N N 19.723 7.945 14.361 -6.023 -0.015 1.213 C 6YP 14 6YP H1 H1 H 0 1 N N N 17.640 6.298 14.974 -3.471 -0.900 0.842 H1 6YP 15 6YP H2 H2 H 0 1 N N N 19.155 5.351 14.780 -3.472 0.879 0.862 H2 6YP 16 6YP H3 H3 H 0 1 N N N 14.106 2.665 15.599 1.130 -2.131 -0.118 H3 6YP 17 6YP H4 H4 H 0 1 N N N 15.038 4.491 14.247 -1.271 -2.125 -0.664 H4 6YP 18 6YP H5 H5 H 0 1 N N N 17.961 0.811 15.718 1.131 2.134 -0.080 H5 6YP 19 6YP H6 H6 H 0 1 N N N 15.468 -1.793 16.643 4.430 -0.716 -1.327 H6 6YP 20 6YP H7 H7 H 0 1 N N N 15.482 -1.085 15.172 3.703 0.743 -1.734 H7 6YP 21 6YP H8 H8 H 0 1 N N N 18.868 2.639 14.348 -1.270 2.139 -0.627 H8 6YP 22 6YP H9 H9 H 0 1 N N N 18.288 4.424 12.645 -3.124 0.907 -1.593 H9 6YP 23 6YP H10 H10 H 0 1 N N N 16.766 5.350 12.871 -3.123 -0.873 -1.613 H10 6YP 24 6YP H11 H11 H 0 1 N N N 19.650 6.606 12.712 -5.437 0.896 -0.649 H11 6YP 25 6YP H12 H12 H 0 1 N N N 18.162 7.580 12.966 -5.437 -0.884 -0.669 H12 6YP 26 6YP H13 H13 H 0 1 N N N 20.154 8.761 13.762 -5.785 -0.912 1.786 H13 6YP 27 6YP H14 H14 H 0 1 N N N 19.043 8.365 15.116 -5.785 0.868 1.806 H14 6YP 28 6YP H15 H15 H 0 1 N N N 20.531 7.391 14.862 -7.084 -0.013 0.966 H15 6YP 29 # 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 6YP C3 C4 SING N N 1 6YP C3 C2 SING N N 2 6YP C1 C2 SING N N 3 6YP C1 C SING N N 4 6YP C4 C5 DOUB Y N 5 6YP C4 C9 SING Y N 6 6YP C5 C6 SING Y N 7 6YP C9 C8 DOUB Y N 8 6YP C6 C7 DOUB Y N 9 6YP C8 C7 SING Y N 10 6YP C7 S SING N N 11 6YP N S SING N N 12 6YP O S DOUB N N 13 6YP S O1 DOUB N N 14 6YP C2 H1 SING N N 15 6YP C2 H2 SING N N 16 6YP C6 H3 SING N N 17 6YP C5 H4 SING N N 18 6YP C8 H5 SING N N 19 6YP N H6 SING N N 20 6YP N H7 SING N N 21 6YP C9 H8 SING N N 22 6YP C3 H9 SING N N 23 6YP C3 H10 SING N N 24 6YP C1 H11 SING N N 25 6YP C1 H12 SING N N 26 6YP C H13 SING N N 27 6YP C H14 SING N N 28 6YP C H15 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 6YP InChI InChI 1.03 "InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13)" 6YP InChIKey InChI 1.03 IWEMSJAOIKQBBZ-UHFFFAOYSA-N 6YP SMILES_CANONICAL CACTVS 3.385 "CCCCc1ccc(cc1)[S](N)(=O)=O" 6YP SMILES CACTVS 3.385 "CCCCc1ccc(cc1)[S](N)(=O)=O" 6YP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCc1ccc(cc1)S(=O)(=O)N" 6YP SMILES "OpenEye OEToolkits" 2.0.5 "CCCCc1ccc(cc1)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 6YP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 4-butylbenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6YP "Create component" 2016-07-27 EBI 6YP "Initial release" 2017-08-16 RCSB #