data_SSB # _chem_comp.id SSB _chem_comp.name "3-BUTYLTHIOLANE 1-OXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2012-01-05 _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 160.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SSB _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 3BTO _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 SSB S1 S1 S 0 1 N N S 17.529 40.911 16.671 2.221 -0.523 0.427 S1 SSB 1 SSB C2 C2 C 0 1 N N N 18.199 39.218 16.399 0.532 -0.762 -0.246 C2 SSB 2 SSB C3 C3 C 0 1 N N S 19.693 39.315 16.844 -0.006 0.658 -0.483 C3 SSB 3 SSB C4 C4 C 0 1 N N N 20.222 40.665 16.273 0.976 1.739 -0.029 C4 SSB 4 SSB C5 C5 C 0 1 N N N 19.154 41.721 16.693 2.424 1.201 -0.183 C5 SSB 5 SSB O6 O6 O 0 1 N N N 17.212 40.871 18.115 3.129 -1.377 -0.255 O6 SSB 6 SSB C7 C7 C 0 1 N N N 20.489 38.130 16.233 -1.317 0.826 0.288 C7 SSB 7 SSB C8 C8 C 0 1 N N N 21.970 38.170 16.723 -2.384 -0.091 -0.315 C8 SSB 8 SSB C9 C9 C 0 1 N N N 22.711 36.900 16.199 -3.695 0.077 0.456 C9 SSB 9 SSB C10 C10 C 0 1 N N N 24.232 36.950 16.454 -4.762 -0.839 -0.147 C10 SSB 10 SSB H21 1H2 H 0 1 N N N 17.622 38.412 16.910 0.574 -1.313 -1.186 H21 SSB 11 SSB H22 2H2 H 0 1 N N N 18.056 38.832 15.362 -0.092 -1.289 0.475 H22 SSB 12 SSB H3 H3 H 0 1 N N N 19.803 39.271 17.952 -0.206 0.787 -1.546 H3 SSB 13 SSB H41 1H4 H 0 1 N N N 21.259 40.917 16.594 0.850 2.629 -0.645 H41 SSB 14 SSB H42 2H4 H 0 1 N N N 20.431 40.642 15.178 0.788 1.990 1.015 H42 SSB 15 SSB H51 1H5 H 0 1 N N N 19.186 42.641 16.064 3.119 1.760 0.443 H51 SSB 16 SSB H52 2H5 H 0 1 N N N 19.383 42.201 17.672 2.739 1.214 -1.226 H52 SSB 17 SSB H71 1H7 H 0 1 N N N 20.005 37.148 16.446 -1.160 0.561 1.334 H71 SSB 18 SSB H72 2H7 H 0 1 N N N 20.417 38.109 15.120 -1.648 1.862 0.221 H72 SSB 19 SSB H81 1H8 H 0 1 N N N 22.488 39.114 16.433 -2.541 0.174 -1.360 H81 SSB 20 SSB H82 2H8 H 0 1 N N N 22.048 38.281 17.829 -2.053 -1.127 -0.248 H82 SSB 21 SSB H91 1H9 H 0 1 N N N 22.264 35.971 16.625 -3.538 -0.187 1.502 H91 SSB 22 SSB H92 2H9 H 0 1 N N N 22.492 36.726 15.119 -4.026 1.113 0.389 H92 SSB 23 SSB H101 1H10 H 0 0 N N N 24.761 36.042 16.079 -4.919 -0.575 -1.192 H101 SSB 24 SSB H102 2H10 H 0 0 N N N 24.678 37.878 16.027 -4.431 -1.875 -0.080 H102 SSB 25 SSB H103 3H10 H 0 0 N N N 24.451 37.124 17.533 -5.695 -0.720 0.402 H103 SSB 26 # 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 SSB S1 C2 SING N N 1 SSB S1 C5 SING N N 2 SSB S1 O6 DOUB N N 3 SSB C2 C3 SING N N 4 SSB C2 H21 SING N N 5 SSB C2 H22 SING N N 6 SSB C3 C4 SING N N 7 SSB C3 C7 SING N N 8 SSB C3 H3 SING N N 9 SSB C4 C5 SING N N 10 SSB C4 H41 SING N N 11 SSB C4 H42 SING N N 12 SSB C5 H51 SING N N 13 SSB C5 H52 SING N N 14 SSB C7 C8 SING N N 15 SSB C7 H71 SING N N 16 SSB C7 H72 SING N N 17 SSB C8 C9 SING N N 18 SSB C8 H81 SING N N 19 SSB C8 H82 SING N N 20 SSB C9 C10 SING N N 21 SSB C9 H91 SING N N 22 SSB C9 H92 SING N N 23 SSB C10 H101 SING N N 24 SSB C10 H102 SING N N 25 SSB C10 H103 SING N N 26 # 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 SSB SMILES ACDLabs 10.04 "O=S1CCC(CCCC)C1" SSB InChI InChI 1.03 "InChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10-/m0/s1" SSB InChIKey InChI 1.03 QVVQIIIFHZDBDL-WPRPVWTQSA-N SSB SMILES_CANONICAL CACTVS 3.385 "CCCC[C@H]1CC[S@](=O)C1" SSB SMILES CACTVS 3.385 "CCCC[CH]1CC[S](=O)C1" SSB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CCCC[C@H]1CC[S@](=O)C1" SSB SMILES "OpenEye OEToolkits" 1.7.5 "CCCCC1CCS(=O)C1" # 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 SSB "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,3S)-3-butyltetrahydrothiophene 1-oxide" SSB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,3S)-3-butylthiolane 1-oxide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SSB "Create component" 1999-07-08 RCSB SSB "Modify descriptor" 2011-06-04 RCSB SSB "Modify descriptor" 2012-01-05 RCSB SSB "Modify coordinates" 2012-01-05 RCSB #