data_TSL # _chem_comp.id TSL _chem_comp.name "TRANS-ENAMINE INTERMEDIATE OF SULBACTAM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-07-28 _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 235.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TSL _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 2A3U _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 TSL C14 C14 C 0 1 N N N 29.620 66.581 2.281 1.118 -1.143 -1.902 C14 TSL 1 TSL C2 C2 C 0 1 N N N 31.055 66.483 2.808 1.414 -0.065 -0.857 C2 TSL 2 TSL S1 S1 S 0 1 N N S 32.187 66.364 1.375 1.906 -0.853 0.701 S1 TSL 3 TSL O12 O12 O 0 1 N N N 31.972 64.935 0.972 3.224 -1.525 0.343 O12 TSL 4 TSL O13 O13 O 0 1 N N N 33.525 66.469 2.043 1.048 -1.953 0.967 O13 TSL 5 TSL C20 C20 C 0 1 N N N 31.404 67.747 3.598 2.548 0.831 -1.357 C20 TSL 6 TSL C3 C3 C 0 1 N N S 31.222 65.230 3.675 0.159 0.780 -0.628 C3 TSL 7 TSL C9 C9 C 0 1 N N N 30.270 65.278 4.874 0.440 1.819 0.427 C9 TSL 8 TSL O11 O11 O 0 1 N N N 29.215 64.646 4.855 0.986 2.996 0.082 O11 TSL 9 TSL O10 O10 O 0 1 N N N 30.544 65.962 5.859 0.173 1.593 1.584 O10 TSL 10 TSL N4 N4 N 0 1 N N N 32.614 65.129 4.143 -0.937 -0.084 -0.182 N4 TSL 11 TSL C5 C5 C 0 1 N N N 33.062 64.047 4.780 -2.230 0.291 -0.394 C5 TSL 12 TSL C6 C6 C 0 1 N N N 32.371 62.861 5.005 -3.244 -0.508 0.018 C6 TSL 13 TSL C7 C7 C 0 1 N N N 32.902 61.865 5.818 -4.574 -0.122 -0.200 C7 TSL 14 TSL O8 O8 O 0 1 N N N 33.950 62.031 6.441 -5.483 -0.838 0.169 O8 TSL 15 TSL H141 1H14 H 0 0 N N N 28.930 66.653 3.154 0.310 -1.782 -1.546 H141 TSL 16 TSL H142 2H14 H 0 0 N N N 29.485 67.417 1.556 0.822 -0.670 -2.839 H142 TSL 17 TSL H143 3H14 H 0 0 N N N 29.356 65.742 1.594 2.012 -1.745 -2.066 H143 TSL 18 TSL H12 H12 H 0 1 N N N 32.559 64.873 0.228 3.634 -2.002 1.078 H12 TSL 19 TSL H201 1H20 H 0 0 N N N 32.448 67.675 3.981 2.253 1.304 -2.293 H201 TSL 20 TSL H202 2H20 H 0 0 N N N 31.239 68.673 3.000 2.759 1.599 -0.612 H202 TSL 21 TSL H203 3H20 H 0 0 N N N 30.670 67.947 4.413 3.442 0.229 -1.520 H203 TSL 22 TSL H3 H3 H 0 1 N N N 30.974 64.333 3.060 -0.122 1.273 -1.558 H3 TSL 23 TSL H11 H11 H 0 1 N N N 28.624 64.675 5.598 1.148 3.630 0.793 H11 TSL 24 TSL HN4 HN4 H 0 1 N N N 32.805 65.939 4.731 -0.743 -0.923 0.263 HN4 TSL 25 TSL H5 H5 H 0 1 N N N 34.095 64.141 5.153 -2.446 1.226 -0.891 H5 TSL 26 TSL H6 H6 H 0 1 N N N 31.386 62.708 4.531 -3.027 -1.442 0.514 H6 TSL 27 TSL H7 H7 H 0 1 N N N 32.458 60.868 5.981 -4.790 0.813 -0.697 H7 TSL 28 # 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 TSL C14 C2 SING N N 1 TSL C14 H141 SING N N 2 TSL C14 H142 SING N N 3 TSL C14 H143 SING N N 4 TSL C2 S1 SING N N 5 TSL C2 C20 SING N N 6 TSL C2 C3 SING N N 7 TSL S1 O12 SING N N 8 TSL S1 O13 DOUB N N 9 TSL O12 H12 SING N N 10 TSL C20 H201 SING N N 11 TSL C20 H202 SING N N 12 TSL C20 H203 SING N N 13 TSL C3 C9 SING N N 14 TSL C3 N4 SING N N 15 TSL C3 H3 SING N N 16 TSL C9 O11 SING N N 17 TSL C9 O10 DOUB N N 18 TSL O11 H11 SING N N 19 TSL N4 C5 SING N N 20 TSL N4 HN4 SING N N 21 TSL C5 C6 DOUB N E 22 TSL C5 H5 SING N N 23 TSL C6 C7 SING N N 24 TSL C6 H6 SING N N 25 TSL C7 O8 DOUB N N 26 TSL C7 H7 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 TSL SMILES ACDLabs 10.04 "O=S(O)C(C(N\C=C\C=O)C(=O)O)(C)C" TSL InChI InChI 1.03 "InChI=1S/C8H13NO5S/c1-8(2,15(13)14)6(7(11)12)9-4-3-5-10/h3-6,9H,1-2H3,(H,11,12)(H,13,14)/b4-3+/t6-/m0/s1" TSL InChIKey InChI 1.03 DPHUOYJKDIRKGT-YUDCMIJISA-N TSL SMILES_CANONICAL CACTVS 3.385 "CC(C)([C@@H](N\C=C\C=O)C(O)=O)[S](O)=O" TSL SMILES CACTVS 3.385 "CC(C)([CH](NC=CC=O)C(O)=O)[S](O)=O" TSL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CC(C)([C@H](C(=O)O)N/C=C/C=O)[S@@](=O)O" TSL SMILES "OpenEye OEToolkits" 1.7.5 "CC(C)(C(C(=O)O)NC=CC=O)S(=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 TSL "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine" TSL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-methyl-2-[[(E)-3-oxoprop-1-enyl]amino]-3-sulfino-butanoic 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 TSL "Create component" 2005-07-28 EBI TSL "Modify descriptor" 2011-06-04 RCSB TSL "Modify descriptor" 2012-01-05 RCSB TSL "Modify coordinates" 2012-01-05 RCSB #