data_SDC # _chem_comp.id SDC _chem_comp.name "S-[2-(AMINOSULFONYL)ETHYL]-D-CYSTEINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-08 _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 228.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SDC _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 1R1O _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 SDC O01 O01 O 0 1 N N N 2.804 50.700 -3.234 4.757 1.587 -0.591 O01 SDC 1 SDC NP2 NP2 N 0 1 N N N 6.178 50.176 -2.089 3.384 -1.709 0.224 NP2 SDC 2 SDC C03 C03 C 0 1 N N R 5.047 49.678 -2.935 3.273 -0.375 -0.380 C03 SDC 3 SDC C04 C04 C 0 1 N N N 4.004 50.790 -3.237 4.408 0.491 0.102 C04 SDC 4 SDC O05 O05 O 0 1 N N N 4.662 51.934 -3.532 5.003 0.200 1.112 O05 SDC 5 SDC C06 C06 C 0 1 N N N 4.466 48.503 -2.153 1.940 0.259 0.023 C06 SDC 6 SDC S07 S07 S 0 1 N N N 3.737 47.365 -3.353 0.574 -0.784 -0.557 S07 SDC 7 SDC C08 C08 C 0 1 N N N 2.543 46.517 -2.244 -0.895 0.117 0.007 C08 SDC 8 SDC C09 C09 C 0 1 N N N 2.683 45.023 -2.566 -2.154 -0.646 -0.411 C09 SDC 9 SDC S10 S10 S 0 1 N N N 1.244 44.091 -2.031 -3.623 0.255 0.153 S10 SDC 10 SDC O11 O11 O 0 1 N N N 0.756 43.213 -3.006 -3.765 1.475 -0.562 O11 SDC 11 SDC N12 N12 N 0 1 N N N 1.799 43.163 -0.804 -4.898 -0.670 -0.360 N12 SDC 12 SDC O13 O13 O 0 1 N N N 0.289 44.849 -1.264 -3.715 0.221 1.571 O13 SDC 13 SDC H01 H01 H 0 1 N N N 2.423 51.539 -3.465 5.491 2.111 -0.242 H01 SDC 14 SDC HP21 1HP2 H 0 0 N N N 6.995 50.287 -2.655 4.226 -2.175 -0.079 HP21 SDC 15 SDC HP22 2HP2 H 0 0 N N N 5.930 51.057 -1.686 3.344 -1.654 1.231 HP22 SDC 16 SDC H03 H03 H 0 1 N N N 5.383 49.363 -3.934 3.319 -0.463 -1.466 H03 SDC 17 SDC H061 1H06 H 0 0 N N N 5.259 47.997 -1.583 1.894 0.347 1.109 H061 SDC 18 SDC H062 2H06 H 0 0 N N N 3.707 48.851 -1.437 1.858 1.248 -0.425 H062 SDC 19 SDC H081 1H08 H 0 0 N N N 2.780 46.715 -1.188 -0.871 0.209 1.093 H081 SDC 20 SDC H082 2H08 H 0 0 N N N 1.515 46.874 -2.401 -0.907 1.110 -0.441 H082 SDC 21 SDC H091 1H09 H 0 0 N N N 2.796 44.905 -3.654 -2.178 -0.738 -1.497 H091 SDC 22 SDC H092 2H09 H 0 0 N N N 3.562 44.636 -2.030 -2.142 -1.640 0.037 H092 SDC 23 SDC H121 1H12 H 0 0 N N N 1.912 42.222 -1.122 -4.734 -1.492 -0.848 H121 SDC 24 SDC H122 2H12 H 0 0 N N N 2.680 43.517 -0.491 -5.807 -0.389 -0.174 H122 SDC 25 # 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 SDC O01 C04 SING N N 1 SDC O01 H01 SING N N 2 SDC NP2 C03 SING N N 3 SDC NP2 HP21 SING N N 4 SDC NP2 HP22 SING N N 5 SDC C03 C04 SING N N 6 SDC C03 C06 SING N N 7 SDC C03 H03 SING N N 8 SDC C04 O05 DOUB N N 9 SDC C06 S07 SING N N 10 SDC C06 H061 SING N N 11 SDC C06 H062 SING N N 12 SDC S07 C08 SING N N 13 SDC C08 C09 SING N N 14 SDC C08 H081 SING N N 15 SDC C08 H082 SING N N 16 SDC C09 S10 SING N N 17 SDC C09 H091 SING N N 18 SDC C09 H092 SING N N 19 SDC S10 O11 DOUB N N 20 SDC S10 N12 SING N N 21 SDC S10 O13 DOUB N N 22 SDC N12 H121 SING N N 23 SDC N12 H122 SING N N 24 # 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 SDC SMILES ACDLabs 10.04 "O=S(=O)(N)CCSCC(N)C(=O)O" SDC SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSCC[S](N)(=O)=O)C(O)=O" SDC SMILES CACTVS 3.341 "N[CH](CSCC[S](N)(=O)=O)C(O)=O" SDC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CS(=O)(=O)N)SC[C@@H](C(=O)O)N" SDC SMILES "OpenEye OEToolkits" 1.5.0 "C(CS(=O)(=O)N)SCC(C(=O)O)N" SDC InChI InChI 1.03 "InChI=1S/C5H12N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4H,1-3,6H2,(H,8,9)(H2,7,10,11)/t4-/m0/s1" SDC InChIKey InChI 1.03 ZRCBQBJBRHIRRG-BYPYZUCNSA-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 SDC "SYSTEMATIC NAME" ACDLabs 10.04 "S-(2-sulfamoylethyl)-L-cysteine" SDC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-sulfamoylethylsulfanyl)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 SDC "Create component" 2003-10-08 RCSB SDC "Modify descriptor" 2011-06-04 RCSB #