data_H1Z # _chem_comp.id H1Z _chem_comp.name 4-butoxybenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-05 _chem_comp.pdbx_modified_date 2019-11-15 _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 229.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1Z _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 6I3E _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 H1Z C4 C1 C 0 1 Y N N -4.315 4.551 14.671 -0.954 -0.647 0.013 C4 H1Z 1 H1Z C5 C2 C 0 1 Y N N -3.520 3.437 14.873 -0.033 -1.685 -0.005 C5 H1Z 2 H1Z C6 C3 C 0 1 Y N N -4.045 2.324 15.507 1.320 -1.407 0.018 C6 H1Z 3 H1Z C7 C4 C 0 1 Y N N -5.373 2.329 15.917 1.757 -0.096 0.060 C7 H1Z 4 H1Z C8 C5 C 0 1 Y N N -6.178 3.431 15.675 0.841 0.940 0.078 C8 H1Z 5 H1Z C9 C6 C 0 1 Y N N -5.643 4.545 15.053 -0.513 0.667 0.055 C9 H1Z 6 H1Z O2 O1 O 0 1 N N N -7.445 1.033 16.681 3.621 1.544 0.671 O2 H1Z 7 H1Z S S1 S 0 1 N N N -6.025 0.961 16.830 3.483 0.255 0.089 S H1Z 8 H1Z O1 O2 O 0 1 N N N -5.488 1.063 18.156 4.120 -0.904 0.609 O1 H1Z 9 H1Z N N1 N 0 1 N N N -5.477 -0.364 16.150 3.982 0.397 -1.484 N H1Z 10 H1Z O O3 O 0 1 N N N -3.855 5.713 14.109 -2.285 -0.918 -0.015 O H1Z 11 H1Z C3 C7 C 0 1 N N N -2.480 5.766 13.697 -3.175 0.200 0.006 C3 H1Z 12 H1Z C2 C8 C 0 1 N N N -2.100 7.204 13.399 -4.621 -0.299 -0.031 C2 H1Z 13 H1Z C1 C9 C 0 1 N N N -1.944 8.052 14.658 -5.574 0.898 -0.009 C1 H1Z 14 H1Z C C10 C 0 1 N N N -1.354 9.399 14.385 -7.020 0.400 -0.046 C H1Z 15 H1Z H1 H1 H 0 1 N N N -2.494 3.436 14.537 -0.374 -2.709 -0.038 H1 H1Z 16 H1Z H2 H2 H 0 1 N N N -3.426 1.456 15.682 2.037 -2.215 0.004 H2 H1Z 17 H1Z H3 H3 H 0 1 N N N -7.217 3.420 15.970 1.185 1.963 0.111 H3 H1Z 18 H1Z H4 H4 H 0 1 N N N -6.263 5.409 14.866 -1.227 1.477 0.070 H4 H1Z 19 H1Z H5 H5 H 0 1 N N N -5.827 -1.161 16.642 3.344 0.286 -2.206 H5 H1Z 20 H1Z H6 H6 H 0 1 N N N -5.781 -0.400 15.198 4.911 0.592 -1.682 H6 H1Z 21 H1Z H7 H7 H 0 1 N N N -2.344 5.155 12.792 -3.013 0.776 0.917 H7 H1Z 22 H1Z H8 H8 H 0 1 N N N -1.840 5.376 14.502 -2.986 0.831 -0.862 H8 H1Z 23 H1Z H9 H9 H 0 1 N N N -1.145 7.208 12.853 -4.783 -0.875 -0.942 H9 H1Z 24 H1Z H10 H10 H 0 1 N N N -2.884 7.651 12.770 -4.810 -0.930 0.837 H10 H1Z 25 H1Z H11 H11 H 0 1 N N N -2.936 8.189 15.113 -5.412 1.474 0.902 H11 H1Z 26 H1Z H12 H12 H 0 1 N N N -1.288 7.518 15.361 -5.385 1.530 -0.877 H12 H1Z 27 H1Z H13 H13 H 0 1 N N N -1.267 9.960 15.327 -7.182 -0.176 -0.957 H13 H1Z 28 H1Z H14 H14 H 0 1 N N N -0.357 9.278 13.937 -7.209 -0.232 0.822 H14 H1Z 29 H1Z H15 H15 H 0 1 N N N -2.004 9.950 13.689 -7.699 1.252 -0.029 H15 H1Z 30 # # 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 H1Z C2 C3 SING N N 1 H1Z C2 C1 SING N N 2 H1Z C3 O SING N N 3 H1Z O C4 SING N N 4 H1Z C C1 SING N N 5 H1Z C4 C5 DOUB Y N 6 H1Z C4 C9 SING Y N 7 H1Z C5 C6 SING Y N 8 H1Z C9 C8 DOUB Y N 9 H1Z C6 C7 DOUB Y N 10 H1Z C8 C7 SING Y N 11 H1Z C7 S SING N N 12 H1Z N S SING N N 13 H1Z O2 S DOUB N N 14 H1Z S O1 DOUB N N 15 H1Z C5 H1 SING N N 16 H1Z C6 H2 SING N N 17 H1Z C8 H3 SING N N 18 H1Z C9 H4 SING N N 19 H1Z N H5 SING N N 20 H1Z N H6 SING N N 21 H1Z C3 H7 SING N N 22 H1Z C3 H8 SING N N 23 H1Z C2 H9 SING N N 24 H1Z C2 H10 SING N N 25 H1Z C1 H11 SING N N 26 H1Z C1 H12 SING N N 27 H1Z C H13 SING N N 28 H1Z C H14 SING N N 29 H1Z C H15 SING N N 30 # # 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 H1Z InChI InChI 1.03 "InChI=1S/C10H15NO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3,(H2,11,12,13)" H1Z InChIKey InChI 1.03 GJCVWKPGGOMFQR-UHFFFAOYSA-N H1Z SMILES_CANONICAL CACTVS 3.385 "CCCCOc1ccc(cc1)[S](N)(=O)=O" H1Z SMILES CACTVS 3.385 "CCCCOc1ccc(cc1)[S](N)(=O)=O" H1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCOc1ccc(cc1)S(=O)(=O)N" H1Z SMILES "OpenEye OEToolkits" 2.0.6 "CCCCOc1ccc(cc1)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id H1Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier 4-butoxybenzenesulfonamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H1Z "Create component" 2018-11-05 EBI H1Z "Initial release" 2019-11-20 RCSB ##