data_VD9 # _chem_comp.id VD9 _chem_comp.name "4-(propylsulfanyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-10 _chem_comp.pdbx_modified_date 2015-06-26 _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 231.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VD9 _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 4WW8 _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 VD9 O4 O1 O 0 1 N N N 23.021 2.585 8.708 -3.379 -1.626 -0.664 O4 VD9 1 VD9 S2 S1 S 0 1 N N N 23.683 2.401 10.007 -3.291 -0.327 -0.095 S2 VD9 2 VD9 O1 O2 O 0 1 N N N 24.724 1.322 10.015 -3.965 0.804 -0.631 O1 VD9 3 VD9 N3 N1 N 0 1 N N N 22.615 2.141 11.164 -3.793 -0.469 1.476 N3 VD9 4 VD9 C5 C1 C 0 1 Y N N 24.541 3.890 10.292 -1.578 0.086 -0.060 C5 VD9 5 VD9 C10 C2 C 0 1 Y N N 25.926 3.926 10.227 -1.189 1.412 -0.025 C10 VD9 6 VD9 C9 C3 C 0 1 Y N N 26.642 5.126 10.409 0.153 1.739 0.002 C9 VD9 7 VD9 C8 C4 C 0 1 Y N N 25.888 6.249 10.742 1.111 0.733 -0.006 C8 VD9 8 VD9 C7 C5 C 0 1 Y N N 24.493 6.282 10.858 0.716 -0.599 -0.041 C7 VD9 9 VD9 C6 C6 C 0 1 Y N N 23.866 5.031 10.687 -0.627 -0.918 -0.062 C6 VD9 10 VD9 S11 S2 S 0 1 N N N 26.643 7.858 10.960 2.824 1.146 0.029 S11 VD9 11 VD9 C12 C7 C 0 1 N N N 28.381 7.643 10.399 3.635 -0.477 0.006 C12 VD9 12 VD9 C13 C8 C 0 1 N N N 28.465 7.459 8.903 5.153 -0.289 0.032 C13 VD9 13 VD9 C14 C9 C 0 1 N N N 29.909 7.231 8.497 5.837 -1.657 0.013 C14 VD9 14 VD9 H1 H1 H 0 1 N N N 23.090 2.019 12.036 -4.158 -1.309 1.795 H1 VD9 15 VD9 H2 H2 H 0 1 N N N 21.996 2.924 11.228 -3.723 0.289 2.078 H2 VD9 16 VD9 H3 H3 H 0 1 N N N 26.469 3.013 10.032 -1.934 2.194 -0.020 H3 VD9 17 VD9 H4 H4 H 0 1 N N N 27.715 5.172 10.297 0.456 2.775 0.029 H4 VD9 18 VD9 H5 H5 H 0 1 N N N 23.944 7.189 11.061 1.459 -1.383 -0.047 H5 VD9 19 VD9 H6 H6 H 0 1 N N N 22.805 4.960 10.874 -0.935 -1.953 -0.085 H6 VD9 20 VD9 H7 H7 H 0 1 N N N 28.808 6.757 10.892 3.325 -1.051 0.879 H7 VD9 21 VD9 H8 H8 H 0 1 N N N 28.960 8.535 10.682 3.351 -1.012 -0.900 H8 VD9 22 VD9 H9 H9 H 0 1 N N N 28.082 8.360 8.402 5.464 0.285 -0.841 H9 VD9 23 VD9 H10 H10 H 0 1 N N N 27.860 6.589 8.607 5.437 0.247 0.938 H10 VD9 24 VD9 H11 H11 H 0 1 N N N 29.967 7.097 7.407 6.919 -1.523 0.032 H11 VD9 25 VD9 H12 H12 H 0 1 N N N 30.514 8.101 8.792 5.527 -2.231 0.886 H12 VD9 26 VD9 H13 H13 H 0 1 N N N 30.293 6.330 8.998 5.553 -2.192 -0.893 H13 VD9 27 # 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 VD9 C14 C13 SING N N 1 VD9 O4 S2 DOUB N N 2 VD9 C13 C12 SING N N 3 VD9 S2 O1 DOUB N N 4 VD9 S2 C5 SING N N 5 VD9 S2 N3 SING N N 6 VD9 C10 C5 DOUB Y N 7 VD9 C10 C9 SING Y N 8 VD9 C5 C6 SING Y N 9 VD9 C12 S11 SING N N 10 VD9 C9 C8 DOUB Y N 11 VD9 C6 C7 DOUB Y N 12 VD9 C8 C7 SING Y N 13 VD9 C8 S11 SING N N 14 VD9 N3 H1 SING N N 15 VD9 N3 H2 SING N N 16 VD9 C10 H3 SING N N 17 VD9 C9 H4 SING N N 18 VD9 C7 H5 SING N N 19 VD9 C6 H6 SING N N 20 VD9 C12 H7 SING N N 21 VD9 C12 H8 SING N N 22 VD9 C13 H9 SING N N 23 VD9 C13 H10 SING N N 24 VD9 C14 H11 SING N N 25 VD9 C14 H12 SING N N 26 VD9 C14 H13 SING N N 27 # 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 VD9 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(SCCC)cc1)N" VD9 InChI InChI 1.03 "InChI=1S/C9H13NO2S2/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h3-6H,2,7H2,1H3,(H2,10,11,12)" VD9 InChIKey InChI 1.03 QFWWUTSCPNTDPO-UHFFFAOYSA-N VD9 SMILES_CANONICAL CACTVS 3.385 "CCCSc1ccc(cc1)[S](N)(=O)=O" VD9 SMILES CACTVS 3.385 "CCCSc1ccc(cc1)[S](N)(=O)=O" VD9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCSc1ccc(cc1)S(=O)(=O)N" VD9 SMILES "OpenEye OEToolkits" 1.9.2 "CCCSc1ccc(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 VD9 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(propylsulfanyl)benzenesulfonamide" VD9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-propylsulfanylbenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VD9 "Create component" 2014-11-10 EBI VD9 "Initial release" 2015-07-01 RCSB #