data_STV # _chem_comp.id STV _chem_comp.name "~{N}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 243.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code STV _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 5R9W _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 STV C4 C1 C 0 1 Y N N 50.279 115.188 32.195 -1.313 1.504 0.499 C4 STV 1 STV C5 C2 C 0 1 Y N N 50.188 116.143 33.200 -2.651 1.690 0.207 C5 STV 2 STV C6 C3 C 0 1 Y N N 51.270 116.962 33.355 -3.463 0.596 -0.047 C6 STV 3 STV C7 C4 C 0 1 Y N N 52.418 116.836 32.543 -2.927 -0.688 -0.009 C7 STV 4 STV C8 C5 C 0 1 Y N N 52.524 115.891 31.533 -1.585 -0.867 0.283 C8 STV 5 STV N N1 N 0 1 N N N 52.439 113.735 29.438 1.457 0.050 -0.394 N STV 6 STV C C6 C 0 1 N N N 54.507 113.346 27.103 5.219 -1.217 0.614 C STV 7 STV O O1 O 0 1 N N N 51.638 113.976 27.098 3.303 1.374 0.479 O STV 8 STV C1 C7 C 0 1 N N N 53.515 112.306 27.427 3.694 -1.265 0.501 C1 STV 9 STV C2 C8 C 0 1 N N N 51.280 113.991 30.329 0.681 0.033 0.849 C2 STV 10 STV C3 C9 C 0 1 Y N N 51.393 115.059 31.380 -0.779 0.229 0.531 C3 STV 11 STV C9 C10 C 0 1 N N N 52.723 118.525 33.995 -5.151 -0.864 -0.100 C9 STV 12 STV O1 O2 O 0 1 N N N 51.310 111.868 28.308 3.501 0.226 -1.703 O1 STV 13 STV O2 O3 O 0 1 N N N 53.331 117.780 32.930 -3.919 -1.583 -0.291 O2 STV 14 STV O3 O4 O 0 1 N N N 51.439 117.983 34.267 -4.791 0.507 -0.353 O3 STV 15 STV S S1 S 0 1 N N N 52.126 112.998 28.001 3.103 0.230 -0.339 S STV 16 STV H1 H1 H 0 1 N N N 49.446 114.517 32.042 -0.681 2.358 0.697 H1 STV 17 STV H2 H2 H 0 1 N N N 49.311 116.233 33.824 -3.064 2.687 0.178 H2 STV 18 STV H3 H3 H 0 1 N N N 53.403 115.799 30.912 -1.166 -1.862 0.313 H3 STV 19 STV H4 H4 H 0 1 N N N 53.083 113.158 29.939 1.008 -0.044 -1.248 H4 STV 20 STV H5 H5 H 0 1 N N N 55.424 112.873 26.723 5.574 -2.116 1.119 H5 STV 21 STV H6 H6 H 0 1 N N N 54.096 114.018 26.335 5.656 -1.164 -0.383 H6 STV 22 STV H7 H7 H 0 1 N N N 54.741 113.924 28.009 5.513 -0.338 1.187 H7 STV 23 STV H8 H8 H 0 1 N N N 53.285 111.729 26.520 3.399 -2.144 -0.072 H8 STV 24 STV H9 H9 H 0 1 N N N 53.930 111.635 28.193 3.257 -1.318 1.498 H9 STV 25 STV H10 H10 H 0 1 N N N 50.431 114.261 29.684 0.818 -0.925 1.349 H10 STV 26 STV H11 H11 H 0 1 N N N 51.059 113.048 30.850 1.022 0.836 1.501 H11 STV 27 STV H12 H12 H 0 1 N N N 53.350 118.457 34.896 -5.905 -1.200 -0.813 H12 STV 28 STV H13 H13 H 0 1 N N N 52.622 119.579 33.697 -5.512 -0.983 0.922 H13 STV 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 STV O S DOUB N N 1 STV C C1 SING N N 2 STV C1 S SING N N 3 STV S O1 DOUB N N 4 STV S N SING N N 5 STV N C2 SING N N 6 STV C2 C3 SING N N 7 STV C3 C8 DOUB Y N 8 STV C3 C4 SING Y N 9 STV C8 C7 SING Y N 10 STV C4 C5 DOUB Y N 11 STV C7 O2 SING N N 12 STV C7 C6 DOUB Y N 13 STV O2 C9 SING N N 14 STV C5 C6 SING Y N 15 STV C6 O3 SING N N 16 STV C9 O3 SING N N 17 STV C4 H1 SING N N 18 STV C5 H2 SING N N 19 STV C8 H3 SING N N 20 STV N H4 SING N N 21 STV C H5 SING N N 22 STV C H6 SING N N 23 STV C H7 SING N N 24 STV C1 H8 SING N N 25 STV C1 H9 SING N N 26 STV C2 H10 SING N N 27 STV C2 H11 SING N N 28 STV C9 H12 SING N N 29 STV C9 H13 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 STV InChI InChI 1.03 "InChI=1S/C10H13NO4S/c1-2-16(12,13)11-6-8-3-4-9-10(5-8)15-7-14-9/h3-5,11H,2,6-7H2,1H3" STV InChIKey InChI 1.03 UKPLBUIFSDRLEZ-UHFFFAOYSA-N STV SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)NCc1ccc2OCOc2c1" STV SMILES CACTVS 3.385 "CC[S](=O)(=O)NCc1ccc2OCOc2c1" STV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)NCc1ccc2c(c1)OCO2" STV SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)NCc1ccc2c(c1)OCO2" # _pdbx_chem_comp_identifier.comp_id STV _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 "~{N}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site STV "Create component" 2020-03-11 RCSB STV "Initial release" 2020-07-22 RCSB ##