data_SEB # _chem_comp.id SEB _chem_comp.name O-BENZYLSULFONYL-SERINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H13 N O5 S" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 259.279 _chem_comp.one_letter_code S _chem_comp.three_letter_code SEB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1C9N _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 SEB C C C 0 1 N N N 15.187 22.194 -3.615 -0.949 0.100 4.125 C SEB 1 SEB N N N 0 1 N N N 14.707 22.846 -1.301 1.465 0.074 3.848 N SEB 2 SEB CI2 CI2 C 0 1 Y N N 22.165 22.781 -0.554 -1.784 -0.634 -4.133 CI2 SEB 3 SEB CH2 CH2 C 0 1 Y N N 20.836 23.085 -0.220 -1.508 -0.198 -2.851 CH2 SEB 4 SEB CJ CJ C 0 1 Y N N 22.860 21.755 0.075 -0.914 -0.338 -5.166 CJ SEB 5 SEB CI1 CI1 C 0 1 Y N N 22.269 20.903 1.052 0.230 0.394 -4.917 CI1 SEB 6 SEB CH1 CH1 C 0 1 Y N N 20.922 21.136 1.380 0.504 0.834 -3.635 CH1 SEB 7 SEB CZ CZ C 0 1 Y N N 20.226 22.218 0.788 -0.362 0.533 -2.601 CZ SEB 8 SEB CE CE C 0 1 N N N 18.762 22.465 1.224 -0.061 1.009 -1.203 CE SEB 9 SEB OD2 OD2 O 0 1 N N N 17.997 20.128 0.172 2.237 -0.334 -0.855 OD2 SEB 10 SEB OD1 OD1 O 0 1 N N N 16.293 21.621 0.919 0.143 -1.402 -0.041 OD1 SEB 11 SEB SD SD S 0 1 N N N 17.585 21.507 0.253 0.917 -0.247 -0.335 SD SEB 12 SEB OG OG O 0 1 N N N 17.503 21.963 -1.246 1.135 0.371 1.037 OG SEB 13 SEB CB CB C 0 1 N N N 16.958 23.032 -1.834 0.043 -0.047 1.858 CB SEB 14 SEB CA CA C 0 1 N N S 15.625 23.066 -2.445 0.202 0.542 3.260 CA SEB 15 SEB O O O 0 1 N N N 15.665 22.560 -4.700 -0.866 -0.920 4.766 O SEB 16 SEB OXT OXT O 0 1 N Y N 14.315 21.217 -3.390 -2.067 0.841 4.185 OXT SEB 17 SEB H H H 0 1 N N N 15.000 23.429 -0.517 1.410 -0.932 3.887 H SEB 18 SEB H2 HN2 H 0 1 N Y N 14.637 21.861 -1.044 2.193 0.300 3.188 H2 SEB 19 SEB HI2 HI2 H 0 1 N N N 22.679 23.366 -1.334 -2.678 -1.206 -4.328 HI2 SEB 20 SEB HH2 HH2 H 0 1 N N N 20.317 23.928 -0.705 -2.187 -0.429 -2.044 HH2 SEB 21 SEB HJ HJ H 0 1 N N N 23.915 21.612 -0.210 -1.130 -0.679 -6.168 HJ SEB 22 SEB HI1 HI1 H 0 1 N N N 22.835 20.090 1.538 0.910 0.625 -5.724 HI1 SEB 23 SEB HH1 HH1 H 0 1 N N N 20.413 20.472 2.099 1.399 1.407 -3.441 HH1 SEB 24 SEB HE3 1HE H 0 1 N N N 18.630 22.276 2.315 -0.995 1.176 -0.668 HE3 SEB 25 SEB HE2 2HE H 0 1 N N N 18.513 23.551 1.199 0.503 1.940 -1.250 HE2 SEB 26 SEB HB3 1HB H 0 1 N N N 16.991 23.860 -1.088 0.033 -1.135 1.921 HB3 SEB 27 SEB HB2 2HB H 0 1 N N N 17.678 23.371 -2.614 -0.892 0.299 1.421 HB2 SEB 28 SEB HA HA H 0 1 N N N 15.621 24.037 -2.993 0.213 1.631 3.197 HA SEB 29 SEB HXT HXT H 0 1 N Y N 14.041 20.673 -4.119 -2.806 0.557 4.740 HXT SEB 30 # 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 SEB C CA SING N N 1 SEB C O DOUB N N 2 SEB C OXT SING N N 3 SEB N CA SING N N 4 SEB N H SING N N 5 SEB N H2 SING N N 6 SEB CI2 CH2 DOUB Y N 7 SEB CI2 CJ SING Y N 8 SEB CI2 HI2 SING N N 9 SEB CH2 CZ SING Y N 10 SEB CH2 HH2 SING N N 11 SEB CJ CI1 DOUB Y N 12 SEB CJ HJ SING N N 13 SEB CI1 CH1 SING Y N 14 SEB CI1 HI1 SING N N 15 SEB CH1 CZ DOUB Y N 16 SEB CH1 HH1 SING N N 17 SEB CZ CE SING N N 18 SEB CE SD SING N N 19 SEB CE HE3 SING N N 20 SEB CE HE2 SING N N 21 SEB OD2 SD DOUB N N 22 SEB OD1 SD DOUB N N 23 SEB SD OG SING N N 24 SEB OG CB SING N N 25 SEB CB CA SING N N 26 SEB CB HB3 SING N N 27 SEB CB HB2 SING N N 28 SEB CA HA SING N N 29 SEB OXT HXT 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 SEB SMILES ACDLabs 10.04 "O=C(O)C(N)COS(=O)(=O)Cc1ccccc1" SEB SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CO[S](=O)(=O)Cc1ccccc1)C(O)=O" SEB SMILES CACTVS 3.341 "N[CH](CO[S](=O)(=O)Cc1ccccc1)C(O)=O" SEB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CS(=O)(=O)OC[C@@H](C(=O)O)N" SEB SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CS(=O)(=O)OCC(C(=O)O)N" SEB InChI InChI 1.03 "InChI=1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1" SEB InChIKey InChI 1.03 GCZVEKLTOLTWLM-VIFPVBQESA-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 SEB "SYSTEMATIC NAME" ACDLabs 10.04 "O-(benzylsulfonyl)-L-serine" SEB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(phenylmethylsulfonyloxy)propanoic 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 SEB "Create component" 1999-08-12 RCSB SEB "Modify descriptor" 2011-06-04 RCSB #