data_5RD # _chem_comp.id 5RD _chem_comp.name "4-(butylaminomethyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 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 2015-11-17 _chem_comp.pdbx_modified_date 2015-12-31 _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 242.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5RD _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 5EKH _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 5RD C11 C1 C 0 1 N N N -0.064 5.456 83.463 -1.856 1.383 0.010 C11 5RD 1 5RD C13 C2 C 0 1 N N N 1.644 7.090 83.302 -4.160 0.638 0.001 C13 5RD 2 5RD C14 C3 C 0 1 N N N 2.307 7.901 84.404 -5.060 -0.599 -0.012 C14 5RD 3 5RD C15 C4 C 0 1 N N N 2.560 9.335 83.908 -6.526 -0.162 -0.009 C15 5RD 4 5RD C16 C5 C 0 1 N N N 3.417 10.084 84.913 -7.427 -1.399 -0.022 C16 5RD 5 5RD C01 C6 C 0 1 Y N N -1.533 2.134 85.831 2.204 0.055 -0.001 C01 5RD 6 5RD C02 C7 C 0 1 Y N N -2.395 3.167 85.439 1.548 0.281 -1.197 C02 5RD 7 5RD C03 C8 C 0 1 Y N N -1.894 4.235 84.684 0.234 0.711 -1.193 C03 5RD 8 5RD C04 C9 C 0 1 Y N N -0.557 4.269 84.305 -0.423 0.914 0.006 C04 5RD 9 5RD C05 C10 C 0 1 Y N N 0.308 3.222 84.693 0.233 0.688 1.201 C05 5RD 10 5RD C06 C11 C 0 1 Y N N -0.179 2.153 85.452 1.545 0.252 1.197 C06 5RD 11 5RD S07 S1 S 0 1 N N N -2.175 0.776 86.804 3.879 -0.493 -0.006 S07 5RD 12 5RD O08 O1 O 0 1 N N N -3.608 0.891 86.753 4.091 -1.148 1.237 O08 5RD 13 5RD O09 O2 O 0 1 N N N -1.660 0.913 88.142 4.092 -1.123 -1.262 O09 5RD 14 5RD N10 N1 N 0 1 N N N -1.669 -0.607 86.119 4.837 0.858 0.008 N10 5RD 15 5RD N12 N2 N 0 1 N N N 1.296 5.793 83.815 -2.752 0.219 -0.003 N12 5RD 16 5RD H1 H1 H 0 1 N N N -0.712 6.325 83.648 -2.042 1.975 0.906 H1 5RD 17 5RD H2 H2 H 0 1 N N N -0.106 5.187 82.397 -2.041 1.993 -0.874 H2 5RD 18 5RD H3 H3 H 0 1 N N N 2.340 6.977 82.458 -4.361 1.243 -0.883 H3 5RD 19 5RD H4 H4 H 0 1 N N N 0.735 7.607 82.961 -4.362 1.225 0.897 H4 5RD 20 5RD H5 H5 H 0 1 N N N 1.649 7.929 85.285 -4.858 -1.186 -0.908 H5 5RD 21 5RD H6 H6 H 0 1 N N N 3.265 7.434 84.677 -4.859 -1.204 0.872 H6 5RD 22 5RD H7 H7 H 0 1 N N N 3.080 9.300 82.939 -6.728 0.425 0.887 H7 5RD 23 5RD H8 H8 H 0 1 N N N 1.598 9.855 83.789 -6.727 0.443 -0.893 H8 5RD 24 5RD H9 H9 H 0 1 N N N 3.594 11.108 84.553 -7.225 -1.986 -0.918 H9 5RD 25 5RD H10 H10 H 0 1 N N N 2.898 10.121 85.882 -7.226 -2.004 0.862 H10 5RD 26 5RD H11 H11 H 0 1 N N N 4.380 9.565 85.032 -8.472 -1.088 -0.019 H11 5RD 27 5RD H12 H12 H 0 1 N N N -3.438 3.140 85.717 2.062 0.123 -2.133 H12 5RD 28 5RD H13 H13 H 0 1 N N N -2.553 5.040 84.393 -0.278 0.889 -2.127 H13 5RD 29 5RD H14 H14 H 0 1 N N N 1.348 3.247 84.403 -0.281 0.846 2.138 H14 5RD 30 5RD H15 H15 H 0 1 N N N 0.480 1.349 85.745 2.058 0.075 2.131 H15 5RD 31 5RD H16 H16 H 0 1 N N N -2.014 -1.385 86.644 4.432 1.739 0.016 H16 5RD 32 5RD H17 H17 H 0 1 N N N -2.012 -0.659 85.181 5.802 0.768 0.007 H17 5RD 33 5RD H18 H18 H 0 1 N N N 1.915 5.109 83.428 -2.556 -0.397 0.773 H18 5RD 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 5RD C13 N12 SING N N 1 5RD C13 C14 SING N N 2 5RD C11 N12 SING N N 3 5RD C11 C04 SING N N 4 5RD C15 C14 SING N N 5 5RD C15 C16 SING N N 6 5RD C04 C03 DOUB Y N 7 5RD C04 C05 SING Y N 8 5RD C03 C02 SING Y N 9 5RD C05 C06 DOUB Y N 10 5RD C02 C01 DOUB Y N 11 5RD C06 C01 SING Y N 12 5RD C01 S07 SING N N 13 5RD N10 S07 SING N N 14 5RD O08 S07 DOUB N N 15 5RD S07 O09 DOUB N N 16 5RD C11 H1 SING N N 17 5RD C11 H2 SING N N 18 5RD C13 H3 SING N N 19 5RD C13 H4 SING N N 20 5RD C14 H5 SING N N 21 5RD C14 H6 SING N N 22 5RD C15 H7 SING N N 23 5RD C15 H8 SING N N 24 5RD C16 H9 SING N N 25 5RD C16 H10 SING N N 26 5RD C16 H11 SING N N 27 5RD C02 H12 SING N N 28 5RD C03 H13 SING N N 29 5RD C05 H14 SING N N 30 5RD C06 H15 SING N N 31 5RD N10 H16 SING N N 32 5RD N10 H17 SING N N 33 5RD N12 H18 SING N N 34 # 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 5RD InChI InChI 1.03 "InChI=1S/C11H18N2O2S/c1-2-3-8-13-9-10-4-6-11(7-5-10)16(12,14)15/h4-7,13H,2-3,8-9H2,1H3,(H2,12,14,15)" 5RD InChIKey InChI 1.03 RHYZDWOMWDFYOA-UHFFFAOYSA-N 5RD SMILES_CANONICAL CACTVS 3.385 "CCCCNCc1ccc(cc1)[S](N)(=O)=O" 5RD SMILES CACTVS 3.385 "CCCCNCc1ccc(cc1)[S](N)(=O)=O" 5RD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCNCc1ccc(cc1)S(=O)(=O)N" 5RD SMILES "OpenEye OEToolkits" 2.0.4 "CCCCNCc1ccc(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 5RD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-(butylaminomethyl)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 5RD "Create component" 2015-11-17 RCSB 5RD "Initial release" 2016-01-05 RCSB #