data_SEG
# 
_chem_comp.id                                    SEG 
_chem_comp.name                                  HYDROXYALANINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      SER 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        105.093 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     SEG 
_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        ? 
_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 
SEG N   N   N 0 1 N N N 65.599 37.677 34.197 1.525  0.493  -0.608 N   SEG 1  
SEG OD  OD  O 0 1 N N N 65.106 36.317 36.416 -0.496 -0.049 -2.535 OD  SEG 2  
SEG CB  CB  C 0 1 N N N 64.512 37.591 36.386 -0.642 -0.489 -1.184 CB  SEG 3  
SEG CA  CA  C 0 1 N N S 64.418 38.112 34.954 0.100  0.469  -0.252 CA  SEG 4  
SEG C   C   C 0 1 N N N 64.195 39.616 35.010 -0.053 0.004  1.173  C   SEG 5  
SEG O   O   O 0 1 N N N 65.137 40.390 34.921 0.751  -0.760 1.649  O   SEG 6  
SEG OXT OXT O 0 1 N Y N 62.940 40.008 35.007 -1.084 0.440  1.913  OXT SEG 7  
SEG H   1HN H 0 1 N N N 65.536 38.025 33.240 1.574  0.707  -1.593 H   SEG 8  
SEG H2  2HN H 0 1 N Y N 65.728 36.665 34.231 1.867  -0.449 -0.499 H2  SEG 9  
SEG HD  HOD H 0 1 N N N 65.164 35.992 37.307 -0.978 -0.679 -3.088 HD  SEG 10 
SEG HB3 1HB H 0 1 N N N 63.518 37.595 36.892 -0.225 -1.491 -1.081 HB3 SEG 11 
SEG HB2 2HB H 0 1 N N N 65.043 38.309 37.052 -1.699 -0.507 -0.920 HB2 SEG 12 
SEG HA  HA  H 0 1 N N N 63.549 37.687 34.398 -0.316 1.471  -0.354 HA  SEG 13 
SEG HXT HXT H 0 1 N Y N 62.800 40.947 35.042 -1.183 0.142  2.828  HXT SEG 14 
# 
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 
SEG N   CA  SING N N 1  
SEG N   H   SING N N 2  
SEG N   H2  SING N N 3  
SEG OD  CB  SING N N 4  
SEG OD  HD  SING N N 5  
SEG CB  CA  SING N N 6  
SEG CB  HB3 SING N N 7  
SEG CB  HB2 SING N N 8  
SEG CA  C   SING N N 9  
SEG CA  HA  SING N N 10 
SEG C   O   DOUB N N 11 
SEG C   OXT SING N N 12 
SEG OXT HXT SING N N 13 
# 
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 
SEG SMILES           ACDLabs              10.04 "O=C(O)C(N)CO"                                                       
SEG InChI            InChI                1.02b "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h6H" 
SEG InChIKey         InChI                1.02b MTCFGRXMJLQNBG-ODVHTPRODA                                            
SEG SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CO)C(O)=O"                                                  
SEG SMILES           CACTVS               3.341 "N[CH](CO)C(O)=O"                                                    
SEG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)O"                                                
SEG SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)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 
SEG "SYSTEMATIC NAME" ACDLabs              10.04 L-serine                                
SEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-hydroxy-propanoic acid" 
# 
