data_SRI
# 
_chem_comp.id                                    SRI 
_chem_comp.name                                  "(2Z)-3-HYDROXY-2-IMINOPROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H5 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         IMINO-SERINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-14 
_chem_comp.pdbx_modified_date                    2011-12-12 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      MH6 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        103.077 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SRI 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
SRI OXT OXT O 0 1 N N N 7.354 60.340 17.040 -1.446 -1.368 -0.001 OXT SRI 1  
SRI C   C   C 0 1 N N N 7.440 59.232 17.641 -1.181 -0.183 -0.002 C   SRI 2  
SRI O   O   O 0 1 N N N 7.836 59.204 18.844 -2.172 0.729  0.002  O   SRI 3  
SRI CA  CA  C 0 1 N N N 7.057 57.971 16.913 0.233  0.260  -0.001 CA  SRI 4  
SRI N   N   N 0 1 N N N 6.739 57.985 15.638 0.513  1.510  -0.002 N   SRI 5  
SRI CB  CB  C 0 1 N N N 6.931 56.645 17.625 1.343  -0.760 0.001  CB  SRI 6  
SRI OG  OG  O 0 1 N N N 5.514 56.387 17.789 2.605  -0.091 0.001  OG  SRI 7  
SRI HN  HN  H 0 1 N N N 6.450 57.084 15.314 1.438  1.800  -0.001 HN  SRI 8  
SRI HB1 HB1 H 0 1 N N N 7.393 55.848 17.024 1.262  -1.383 0.891  HB1 SRI 9  
SRI HB2 HB2 H 0 1 N N N 7.422 56.695 18.608 1.263  -1.385 -0.889 HB2 SRI 10 
SRI HOG HOG H 0 1 N N N 5.392 55.557 18.235 3.366  -0.687 0.002  HOG SRI 11 
SRI HO  HO  H 0 1 N N N 8.023 60.088 19.137 -3.079 0.391  0.006  HO  SRI 12 
# 
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 
SRI OXT C   DOUB N N 1  
SRI C   CA  SING N N 2  
SRI C   O   SING N N 3  
SRI O   HO  SING N N 4  
SRI CA  N   DOUB N N 5  
SRI CA  CB  SING N N 6  
SRI N   HN  SING N N 7  
SRI CB  OG  SING N N 8  
SRI CB  HB1 SING N N 9  
SRI CB  HB2 SING N N 10 
SRI OG  HOG SING N N 11 
# 
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 
SRI SMILES           ACDLabs              12.01 "O=C(O)C(=[N@H])CO"                                       
SRI InChI            InChI                1.03  "InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+" 
SRI InChIKey         InChI                1.03  MUHXUPVPXJXCGV-DUXPYHPUSA-N                               
SRI SMILES_CANONICAL CACTVS               3.370 "OCC(=N)C(O)=O"                                           
SRI SMILES           CACTVS               3.370 "OCC(=N)C(O)=O"                                           
SRI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\CO)/C(=O)O"                                     
SRI SMILES           "OpenEye OEToolkits" 1.7.6 "C(C(=N)C(=O)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 
SRI "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-3-hydroxy-2-iminopropanoic acid"    
SRI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanylidene-3-oxidanyl-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 
SRI "Create component"   2006-12-14 PDBJ 
SRI "Modify descriptor"  2011-06-04 RCSB 
SRI "Obsolete component" 2011-11-30 PDBJ 
SRI "Obsolete component" 2011-12-12 RCSB 
# 
