data_L4K # _chem_comp.id L4K _chem_comp.name 4-pentylbenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 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 2019-07-21 _chem_comp.pdbx_modified_date 2020-04-03 _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 227.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L4K _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 6SBH _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 L4K N N1 N 0 1 N N N -26.546 -0.156 16.153 4.329 0.001 -1.028 N L4K 1 L4K C C1 C 0 1 N N N -22.611 9.218 15.110 -7.060 -0.000 0.612 C L4K 2 L4K O O1 O 0 1 N N N -26.517 1.326 18.147 3.705 1.248 1.008 O L4K 3 L4K C1 C2 C 0 1 N N N -22.330 8.584 13.814 -5.580 -0.001 0.999 C1 L4K 4 L4K C10 C3 C 0 1 Y N N -26.871 4.647 14.796 -0.256 1.198 -0.590 C10 L4K 5 L4K C2 C4 C 0 1 N N N -23.541 7.857 13.323 -4.722 0.001 -0.268 C2 L4K 6 L4K C3 C5 C 0 1 N N N -24.043 6.737 14.229 -3.241 0.000 0.119 C3 L4K 7 L4K C4 C6 C 0 1 N N N -25.050 5.857 13.532 -2.383 0.002 -1.148 C4 L4K 8 L4K C5 C7 C 0 1 Y N N -25.552 4.706 14.370 -0.925 0.001 -0.767 C5 L4K 9 L4K C6 C8 C 0 1 Y N N -24.702 3.670 14.727 -0.257 -1.196 -0.594 C6 L4K 10 L4K C7 C9 C 0 1 Y N N -25.150 2.593 15.480 1.081 -1.197 -0.244 C7 L4K 11 L4K C8 C10 C 0 1 Y N N -26.481 2.542 15.874 1.750 -0.000 -0.068 C8 L4K 12 L4K C9 C11 C 0 1 Y N N -27.345 3.576 15.542 1.081 1.197 -0.241 C9 L4K 13 L4K O1 O2 O 0 1 N N N -28.518 1.232 16.725 3.705 -1.252 1.005 O1 L4K 14 L4K S S1 S 0 1 N N N -27.095 1.171 16.831 3.454 -0.001 0.378 S L4K 15 L4K H1 H1 H 0 1 N N N -26.871 -0.951 16.665 5.203 0.420 -1.056 H1 L4K 16 L4K H2 H2 H 0 1 N N N -26.875 -0.209 15.210 3.968 -0.422 -1.824 H2 L4K 17 L4K H3 H3 H 0 1 N N N -21.714 9.749 15.461 -7.281 0.891 0.024 H3 L4K 18 L4K H4 H4 H 0 1 N N N -23.439 9.933 14.996 -7.282 -0.889 0.021 H4 L4K 19 L4K H5 H5 H 0 1 N N N -22.890 8.446 15.843 -7.672 -0.002 1.514 H5 L4K 20 L4K H6 H6 H 0 1 N N N -21.500 7.871 13.930 -5.358 0.888 1.589 H6 L4K 21 L4K H7 H7 H 0 1 N N N -22.049 9.358 13.084 -5.358 -0.892 1.586 H7 L4K 22 L4K H8 H8 H 0 1 N N N -27.544 5.452 14.542 -0.777 2.134 -0.730 H8 L4K 23 L4K H9 H9 H 0 1 N N N -24.353 8.590 13.207 -4.943 -0.888 -0.858 H9 L4K 24 L4K H10 H10 H 0 1 N N N -23.300 7.419 12.343 -4.943 0.892 -0.855 H10 L4K 25 L4K H11 H11 H 0 1 N N N -23.187 6.120 14.539 -3.020 0.889 0.710 H11 L4K 26 L4K H12 H12 H 0 1 N N N -24.515 7.183 15.117 -3.020 -0.891 0.706 H12 L4K 27 L4K H13 H13 H 0 1 N N N -25.912 6.478 13.247 -2.605 -0.887 -1.738 H13 L4K 28 L4K H14 H14 H 0 1 N N N -24.580 5.445 12.627 -2.605 0.893 -1.735 H14 L4K 29 L4K H15 H15 H 0 1 N N N -23.669 3.702 14.412 -0.779 -2.131 -0.732 H15 L4K 30 L4K H16 H16 H 0 1 N N N -24.469 1.802 15.757 1.603 -2.132 -0.108 H16 L4K 31 L4K H17 H17 H 0 1 N N N -28.376 3.548 15.861 1.605 2.132 -0.107 H17 L4K 32 # # 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 L4K C2 C1 SING N N 1 L4K C2 C3 SING N N 2 L4K C4 C3 SING N N 3 L4K C4 C5 SING N N 4 L4K C1 C SING N N 5 L4K C5 C6 DOUB Y N 6 L4K C5 C10 SING Y N 7 L4K C6 C7 SING Y N 8 L4K C10 C9 DOUB Y N 9 L4K C7 C8 DOUB Y N 10 L4K C9 C8 SING Y N 11 L4K C8 S SING N N 12 L4K N S SING N N 13 L4K O1 S DOUB N N 14 L4K S O DOUB N N 15 L4K N H1 SING N N 16 L4K N H2 SING N N 17 L4K C H3 SING N N 18 L4K C H4 SING N N 19 L4K C H5 SING N N 20 L4K C1 H6 SING N N 21 L4K C1 H7 SING N N 22 L4K C10 H8 SING N N 23 L4K C2 H9 SING N N 24 L4K C2 H10 SING N N 25 L4K C3 H11 SING N N 26 L4K C3 H12 SING N N 27 L4K C4 H13 SING N N 28 L4K C4 H14 SING N N 29 L4K C6 H15 SING N N 30 L4K C7 H16 SING N N 31 L4K C9 H17 SING N N 32 # # 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 L4K InChI InChI 1.03 "InChI=1S/C11H17NO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3,(H2,12,13,14)" L4K InChIKey InChI 1.03 XXGOKBCTMIKJHF-UHFFFAOYSA-N L4K SMILES_CANONICAL CACTVS 3.385 "CCCCCc1ccc(cc1)[S](N)(=O)=O" L4K SMILES CACTVS 3.385 "CCCCCc1ccc(cc1)[S](N)(=O)=O" L4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCc1ccc(cc1)S(=O)(=O)N" L4K SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCc1ccc(cc1)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id L4K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier 4-pentylbenzenesulfonamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L4K "Create component" 2019-07-21 EBI L4K "Initial release" 2020-04-08 RCSB ##