data_CSD
# 
_chem_comp.id                                    CSD 
_chem_comp.name                                  3-SULFINOALANINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         "S-CYSTEINESULFINIC ACID; S-SULFINOCYSTEINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        153.157 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CSD 
_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        1EU1 
_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 
CSD N   N   N 0 1 N N N 28.283 26.168 38.795 1.653  0.629  0.809  N   CSD 1  
CSD CA  CA  C 0 1 N N R 27.621 26.759 37.659 0.196  0.457  0.869  CA  CSD 2  
CSD CB  CB  C 0 1 N N N 28.591 27.792 37.700 -0.242 -0.556 -0.189 CB  CSD 3  
CSD SG  SG  S 0 1 N N S 28.087 29.442 38.536 0.228  0.046  -1.834 SG  CSD 4  
CSD C   C   C 0 1 N N N 28.155 26.072 36.466 -0.194 -0.043 2.235  C   CSD 5  
CSD O   O   O 0 1 N N N 29.248 25.527 36.222 0.570  -0.731 2.868  O   CSD 6  
CSD OXT OXT O 0 1 N Y N 27.180 25.641 35.596 -1.392 0.275  2.749  OXT CSD 7  
CSD OD1 OD1 O 0 1 N N N 29.009 30.533 38.084 -0.659 1.082  -2.231 OD1 CSD 8  
CSD OD2 OD2 O 0 1 N N N 26.750 29.759 37.812 -0.295 -1.094 -2.694 OD2 CSD 9  
CSD H   1HN H 0 1 N N N 27.585 25.424 38.765 1.879  0.863  -0.146 H   CSD 10 
CSD H2  2HN H 0 1 N Y N 28.442 26.704 39.647 2.060  -0.276 0.989  H2  CSD 11 
CSD HA  HA  H 0 1 N N N 26.511 26.867 37.652 -0.290 1.414  0.679  HA  CSD 12 
CSD HB2 1HB H 0 1 N N N 29.522 27.405 38.176 0.244  -1.512 -0.000 HB2 CSD 13 
CSD HB3 2HB H 0 1 N N N 28.955 27.997 36.666 -1.323 -0.683 -0.145 HB3 CSD 14 
CSD HXT HXT H 0 1 N Y N 27.523 25.199 34.828 -1.643 -0.046 3.626  HXT CSD 15 
CSD HD2 HD2 H 0 1 N N N 26.500 30.576 38.226 -0.092 -0.869 -3.612 HD2 CSD 16 
# 
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 
CSD N   CA  SING N N 1  
CSD N   H   SING N N 2  
CSD N   H2  SING N N 3  
CSD CA  CB  SING N N 4  
CSD CA  C   SING N N 5  
CSD CA  HA  SING N N 6  
CSD CB  SG  SING N N 7  
CSD CB  HB2 SING N N 8  
CSD CB  HB3 SING N N 9  
CSD SG  OD1 DOUB N N 10 
CSD SG  OD2 SING N N 11 
CSD C   O   DOUB N N 12 
CSD C   OXT SING N N 13 
CSD OXT HXT SING N N 14 
CSD OD2 HD2 SING N N 15 
# 
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 
CSD SMILES           ACDLabs              10.04 "O=C(O)C(N)CS(=O)O"                                                              
CSD InChI            InChI                1.02b "InChI=1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1/f/h5,7H" 
CSD InChIKey         InChI                1.02b ADVPTQAUNPRNPO-UDYUCESTDB                                                        
CSD SMILES_CANONICAL CACTVS               3.341 "N[C@@H](C[S@](O)=O)C(O)=O"                                                      
CSD SMILES           CACTVS               3.341 "N[CH](C[S](O)=O)C(O)=O"                                                         
CSD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)[S@@](=O)O"                                                   
CSD SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)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 
CSD "SYSTEMATIC NAME" ACDLabs              10.04 3-sulfino-L-alanine                     
CSD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-sulfino-propanoic acid" 
# 
