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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h8H,7H2 
SDC InChIKey         InChI                1.02b ZRCBQBJBRHIRRG-TXPKVHCDDG                                                                              
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                                                                             
# 
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" 
# 
