data_OAS
# 
_chem_comp.id                                    OAS 
_chem_comp.name                                  O-ACETYLSERINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H9 N O4" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-01 
_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                        147.129 
_chem_comp.one_letter_code                       S 
_chem_comp.three_letter_code                     OAS 
_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        1EBV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
OAS N    N    N 0 1 N N N 31.010 33.454 195.048 -1.836 -0.102 -1.017 N    OAS 1  
OAS CA   CA   C 0 1 N N S 31.442 34.660 195.732 -0.474 0.448  -1.062 CA   OAS 2  
OAS CB   CB   C 0 1 N N N 30.269 35.417 196.372 0.329  -0.083 0.125  CB   OAS 3  
OAS OG   OG   O 0 1 N N N 30.545 36.808 196.178 -0.313 0.316  1.363  OG   OAS 4  
OAS C    C    C 0 1 N N N 32.572 34.525 196.733 0.193  0.033  -2.348 C    OAS 5  
OAS O    O    O 0 1 N N N 33.420 35.416 196.834 -0.105 -1.012 -2.873 O    OAS 6  
OAS C2A  C2A  C 0 1 N N N 30.177 39.165 196.317 -0.448 0.374  3.828  C2A  OAS 7  
OAS C1A  C1A  C 0 1 N N N 29.750 37.752 196.595 0.219  -0.040 2.542  C1A  OAS 8  
OAS OAC  OAC  O 0 1 N N N 28.710 37.512 197.173 1.234  -0.695 2.573  OAC  OAS 9  
OAS OXT  OXT  O 0 1 N Y N 32.620 33.427 197.470 1.119  0.826  -2.909 OXT  OAS 10 
OAS H2   HN2  H 0 1 N Y N 31.789 32.951 194.622 -1.744 -1.105 -1.067 H2   OAS 11 
OAS H    H    H 0 1 N N N 30.284 33.659 194.360 -2.205 0.110  -0.103 H    OAS 12 
OAS HA   HA   H 0 1 N N N 31.878 35.250 194.893 -0.521 1.536  -1.011 HA   OAS 13 
OAS HB2  1HB  H 0 1 N N N 29.272 35.102 195.984 1.339  0.325  0.092  HB2  OAS 14 
OAS HB3  2HB  H 0 1 N N N 30.091 35.143 197.438 0.376  -1.171 0.074  HB3  OAS 15 
OAS HC21 1HC2 H 0 0 N N N 29.496 39.973 196.673 0.124  -0.004 4.674  HC21 OAS 16 
OAS HC22 2HC2 H 0 0 N N N 31.201 39.332 196.722 -0.495 1.461  3.879  HC22 OAS 17 
OAS HC23 3HC2 H 0 0 N N N 30.366 39.290 195.225 -1.458 -0.034 3.861  HC23 OAS 18 
OAS HXT  HXT  H 0 1 N Y N 33.328 33.342 198.097 1.548  0.559  -3.733 HXT  OAS 19 
# 
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 
OAS N   CA   SING N N 1  
OAS N   H2   SING N N 2  
OAS N   H    SING N N 3  
OAS CA  CB   SING N N 4  
OAS CA  C    SING N N 5  
OAS CA  HA   SING N N 6  
OAS CB  OG   SING N N 7  
OAS CB  HB2  SING N N 8  
OAS CB  HB3  SING N N 9  
OAS OG  C1A  SING N N 10 
OAS C   O    DOUB N N 11 
OAS C   OXT  SING N N 12 
OAS C2A C1A  SING N N 13 
OAS C2A HC21 SING N N 14 
OAS C2A HC22 SING N N 15 
OAS C2A HC23 SING N N 16 
OAS C1A OAC  DOUB N N 17 
OAS OXT HXT  SING N N 18 
# 
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 
OAS SMILES           ACDLabs              10.04 "O=C(OCC(N)C(=O)O)C"                                                          
OAS InChI            InChI                1.02b "InChI=1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1/f/h8H" 
OAS InChIKey         InChI                1.02b VZXPDPZARILFQX-PLBDYLFSDN                                                     
OAS SMILES_CANONICAL CACTVS               3.341 "CC(=O)OC[C@H](N)C(O)=O"                                                      
OAS SMILES           CACTVS               3.341 "CC(=O)OC[CH](N)C(O)=O"                                                       
OAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)OC[C@@H](C(=O)O)N"                                                     
OAS SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)OCC(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 
OAS "SYSTEMATIC NAME" ACDLabs              10.04 O-acetyl-L-serine                         
OAS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-acetyloxy-2-amino-propanoic acid" 
# 
