data_VOD # _chem_comp.id VOD _chem_comp.name "(4-VINYLPHENYL)METHANESULFONIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-09 _chem_comp.pdbx_modified_date 2015-10-02 _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 198.239 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VOD _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 4D2F _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 VOD C2 C2 C 0 1 N N N 15.914 -33.281 -2.964 4.889 0.844 0.507 C2 VOD 1 VOD C3 C3 C 0 1 N N N 16.995 -33.089 -3.698 4.184 -0.278 0.469 C3 VOD 2 VOD C4 C4 C 0 1 Y N N 16.940 -32.641 -5.111 2.770 -0.249 0.039 C4 VOD 3 VOD C5 C5 C 0 1 Y N N 15.738 -32.428 -5.686 2.026 -1.429 -0.002 C5 VOD 4 VOD C6 C6 C 0 1 Y N N 15.533 -32.013 -6.985 0.707 -1.395 -0.404 C6 VOD 5 VOD C7 C7 C 0 1 Y N N 16.634 -31.731 -7.780 0.122 -0.195 -0.767 C7 VOD 6 VOD C8 C8 C 0 1 Y N N 17.900 -31.885 -7.195 0.854 0.978 -0.729 C8 VOD 7 VOD C9 C9 C 0 1 Y N N 18.067 -32.324 -5.883 2.173 0.959 -0.322 C9 VOD 8 VOD C10 C10 C 0 1 N N N 16.599 -31.271 -9.222 -1.320 -0.165 -1.206 C10 VOD 9 VOD S11 S11 S 0 1 N N N 15.396 -31.933 -10.185 -2.386 0.099 0.238 S11 VOD 10 VOD O12 O12 O 0 1 N N N 15.609 -31.365 -11.524 -2.360 -1.037 1.092 O12 VOD 11 VOD O13 O13 O 0 1 N N N 15.043 -33.363 -10.256 -2.207 1.410 0.757 O13 VOD 12 VOD O11 O11 O 0 1 N Y N 14.074 -31.196 -9.533 -3.798 0.109 -0.330 O11 VOD 13 VOD H21C H21C H 0 0 N N N 14.936 -33.111 -3.389 5.922 0.823 0.821 H21C VOD 14 VOD H22C H22C H 0 0 N N N 16.008 -33.608 -1.939 4.431 1.779 0.219 H22C VOD 15 VOD H3 H3 H 0 1 N N N 17.962 -33.266 -3.250 4.643 -1.214 0.753 H3 VOD 16 VOD H5 H5 H 0 1 N N N 14.862 -32.597 -5.077 2.482 -2.366 0.281 H5 VOD 17 VOD H9 H9 H 0 1 N N N 19.058 -32.419 -5.464 2.742 1.876 -0.289 H9 VOD 18 VOD H6 H6 H 0 1 N N N 14.532 -31.909 -7.377 0.129 -2.307 -0.436 H6 VOD 19 VOD H8 H8 H 0 1 N N N 18.776 -31.655 -7.783 0.392 1.912 -1.014 H8 VOD 20 VOD H101 H101 H 0 0 N N N 16.465 -30.179 -9.222 -1.466 0.646 -1.918 H101 VOD 21 VOD H102 H102 H 0 0 N N N 17.568 -31.522 -9.677 -1.575 -1.114 -1.678 H102 VOD 22 VOD H11 H11 H 0 1 N N N 13.404 -31.846 -9.357 -4.488 0.243 0.335 H11 VOD 23 # 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 VOD C2 C3 DOUB N N 1 VOD C3 C4 SING N N 2 VOD C4 C5 SING Y N 3 VOD C4 C9 DOUB Y N 4 VOD C5 C6 DOUB Y N 5 VOD C6 C7 SING Y N 6 VOD C7 C8 DOUB Y N 7 VOD C7 C10 SING N N 8 VOD C8 C9 SING Y N 9 VOD C10 S11 SING N N 10 VOD S11 O12 DOUB N N 11 VOD S11 O13 DOUB N N 12 VOD S11 O11 SING N N 13 VOD C2 H21C SING N N 14 VOD C2 H22C SING N N 15 VOD C3 H3 SING N N 16 VOD C5 H5 SING N N 17 VOD C9 H9 SING N N 18 VOD C6 H6 SING N N 19 VOD C8 H8 SING N N 20 VOD C10 H101 SING N N 21 VOD C10 H102 SING N N 22 VOD O11 H11 SING N N 23 # 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 VOD SMILES ACDLabs 12.01 "O=S(=O)(O)Cc1ccc(cc1)\C=C" VOD InChI InChI 1.03 "InChI=1S/C9H10O3S/c1-2-8-3-5-9(6-4-8)7-13(10,11)12/h2-6H,1,7H2,(H,10,11,12)" VOD InChIKey InChI 1.03 SDXKWPVFZWZYNK-UHFFFAOYSA-N VOD SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)Cc1ccc(C=C)cc1" VOD SMILES CACTVS 3.385 "O[S](=O)(=O)Cc1ccc(C=C)cc1" VOD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=Cc1ccc(cc1)CS(=O)(=O)O" VOD SMILES "OpenEye OEToolkits" 1.7.6 "C=Cc1ccc(cc1)CS(=O)(=O)O" # 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 VOD "SYSTEMATIC NAME" ACDLabs 12.01 "(4-ethenylphenyl)methanesulfonic acid" VOD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4-ethenylphenyl)methanesulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VOD "Create component" 2014-05-09 EBI VOD "Initial release" 2015-10-07 RCSB #