data_NBB # _chem_comp.id NBB _chem_comp.name N-BUTYL-BENZENESULFONAMIDE _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 2003-10-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 NBB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 NBB O1S O1S O 0 1 N N N 13.217 13.914 -3.960 -2.353 -0.847 -1.075 O1S NBB 1 NBB S S S 0 1 N N N 13.301 13.262 -2.684 -1.464 0.120 -0.536 S NBB 2 NBB O2S O2S O 0 1 N N N 12.167 12.370 -2.577 -1.745 1.506 -0.393 O2S NBB 3 NBB N10 N10 N 0 1 N N N 13.237 14.282 -1.432 -1.076 -0.419 0.980 N10 NBB 4 NBB C11 C11 C 0 1 N N N 14.322 14.352 -0.458 -0.043 0.266 1.759 C11 NBB 5 NBB C12 C12 C 0 1 N N N 13.946 15.039 0.849 0.119 -0.427 3.113 C12 NBB 6 NBB C13 C13 C 0 1 N N N 15.021 14.773 1.904 1.198 0.288 3.927 C13 NBB 7 NBB C14 C14 C 0 1 N N N 15.133 15.873 2.943 1.360 -0.405 5.281 C14 NBB 8 NBB C4 C4 C 0 1 Y N N 14.707 12.494 -2.689 -0.003 0.028 -1.517 C4 NBB 9 NBB C5 C5 C 0 1 Y N N 15.874 13.236 -2.873 0.854 1.109 -1.583 C5 NBB 10 NBB C6 C6 C 0 1 Y N N 17.118 12.612 -2.889 2.002 1.035 -2.350 C6 NBB 11 NBB C1 C1 C 0 1 Y N N 17.200 11.230 -2.728 2.287 -0.117 -3.058 C1 NBB 12 NBB C2 C2 C 0 1 Y N N 16.035 10.482 -2.543 1.426 -1.197 -2.996 C2 NBB 13 NBB C3 C3 C 0 1 Y N N 14.791 11.113 -2.520 0.280 -1.124 -2.226 C3 NBB 14 NBB H10 H10 H 0 1 N N N 12.369 14.106 -0.926 -1.533 -1.189 1.352 H10 NBB 15 NBB H111 1H11 H 0 0 N N N 15.220 14.836 -0.909 -0.335 1.305 1.916 H111 NBB 16 NBB H112 2H11 H 0 0 N N N 14.734 13.335 -0.259 0.902 0.233 1.218 H112 NBB 17 NBB H121 1H12 H 0 0 N N N 12.931 14.742 1.201 0.411 -1.465 2.957 H121 NBB 18 NBB H122 2H12 H 0 0 N N N 13.756 16.129 0.710 -0.826 -0.393 3.655 H122 NBB 19 NBB H131 1H13 H 0 0 N N N 16.008 14.583 1.422 0.906 1.327 4.084 H131 NBB 20 NBB H132 2H13 H 0 0 N N N 14.859 13.784 2.392 2.144 0.255 3.386 H132 NBB 21 NBB H141 1H14 H 0 0 N N N 14.146 16.064 3.425 2.129 0.105 5.861 H141 NBB 22 NBB H142 2H14 H 0 0 N N N 15.917 15.679 3.712 0.415 -0.371 5.822 H142 NBB 23 NBB H143 3H14 H 0 0 N N N 15.295 16.862 2.455 1.653 -1.443 5.125 H143 NBB 24 NBB H5 H5 H 0 1 N N N 15.812 14.329 -3.007 0.631 2.010 -1.030 H5 NBB 25 NBB H6 H6 H 0 1 N N N 18.034 13.210 -3.029 2.675 1.878 -2.398 H6 NBB 26 NBB H1 H1 H 0 1 N N N 18.183 10.730 -2.747 3.183 -0.174 -3.659 H1 NBB 27 NBB H2 H2 H 0 1 N N N 16.098 9.388 -2.414 1.649 -2.097 -3.549 H2 NBB 28 NBB H3 H3 H 0 1 N N N 13.874 10.520 -2.368 -0.391 -1.968 -2.178 H3 NBB 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 NBB O1S S DOUB N N 1 NBB S O2S DOUB N N 2 NBB S N10 SING N N 3 NBB S C4 SING N N 4 NBB N10 C11 SING N N 5 NBB N10 H10 SING N N 6 NBB C11 C12 SING N N 7 NBB C11 H111 SING N N 8 NBB C11 H112 SING N N 9 NBB C12 C13 SING N N 10 NBB C12 H121 SING N N 11 NBB C12 H122 SING N N 12 NBB C13 C14 SING N N 13 NBB C13 H131 SING N N 14 NBB C13 H132 SING N N 15 NBB C14 H141 SING N N 16 NBB C14 H142 SING N N 17 NBB C14 H143 SING N N 18 NBB C4 C5 DOUB Y N 19 NBB C4 C3 SING Y N 20 NBB C5 C6 SING Y N 21 NBB C5 H5 SING N N 22 NBB C6 C1 DOUB Y N 23 NBB C6 H6 SING N N 24 NBB C1 C2 SING Y N 25 NBB C1 H1 SING N N 26 NBB C2 C3 DOUB Y N 27 NBB C2 H2 SING N N 28 NBB C3 H3 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 NBB SMILES ACDLabs 10.04 "O=S(=O)(NCCCC)c1ccccc1" NBB SMILES_CANONICAL CACTVS 3.341 "CCCCN[S](=O)(=O)c1ccccc1" NBB SMILES CACTVS 3.341 "CCCCN[S](=O)(=O)c1ccccc1" NBB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCNS(=O)(=O)c1ccccc1" NBB SMILES "OpenEye OEToolkits" 1.5.0 "CCCCNS(=O)(=O)c1ccccc1" NBB InChI InChI 1.03 "InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3" NBB InChIKey InChI 1.03 IPRJXAGUEGOFGG-UHFFFAOYSA-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 NBB "SYSTEMATIC NAME" ACDLabs 10.04 N-butylbenzenesulfonamide NBB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-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 NBB "Create component" 2003-10-14 RCSB NBB "Modify descriptor" 2011-06-04 RCSB #