data_SBG
# 
_chem_comp.id                                    SBG 
_chem_comp.name                                  O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        183.100 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SBG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
SBG N    N    N 0 1 N N N 25.642 12.333 14.303 -0.903 4.201  0.031  N    SBG 1  
SBG CA   CA   C 0 1 N N S 26.751 12.594 13.330 -1.123 3.071  0.901  CA   SBG 2  
SBG CB   CB   C 0 1 N N N 27.034 14.095 13.197 0.174  2.592  1.537  CB   SBG 3  
SBG OG   OG   O 0 1 N N N 27.800 14.399 12.031 -0.109 1.508  2.414  OG   SBG 4  
SBG C    C    C 0 1 N N N 28.026 11.703 13.567 -2.108 3.507  1.965  C    SBG 5  
SBG O    O    O 0 1 N N N 27.949 10.476 13.383 -2.158 4.622  2.466  O    SBG 6  
SBG O2   O2   O 0 1 N N N 28.222 16.906 12.458 0.636  -0.430 4.009  O2   SBG 7  
SBG P1   P1   P 0 1 N N S 28.881 15.556 12.346 1.073  0.783  3.240  P1   SBG 8  
SBG O1   O1   O 0 1 N N N 29.756 15.097 13.491 2.189  0.491  2.107  O1   SBG 9  
SBG C1   C1   C 0 1 N N N 29.697 15.311 10.753 1.808  2.049  4.256  C1   SBG 10 
SBG OXT  OXT  O 0 1 N N N 29.160 12.282 13.973 -2.922 2.489  2.350  OXT  SBG 11 
SBG HN1  1HN  H 0 1 N N N 24.799 12.852 14.058 -0.548 5.056  0.423  HN1  SBG 12 
SBG HN2  2HN  H 0 1 N N N 25.454 11.334 14.392 -1.293 4.185  -0.896 HN2  SBG 13 
SBG HA   HA   H 0 1 N N N 26.393 12.259 12.328 -1.573 2.300  0.266  HA   SBG 14 
SBG HBC1 1HBC H 0 0 N N N 27.522 14.496 14.116 0.639  3.388  2.128  HBC1 SBG 15 
SBG HBC2 2HBC H 0 0 N N N 26.090 14.687 13.225 0.893  2.255  0.783  HBC2 SBG 16 
SBG HOT  HOT  H 0 1 N N N 29.930 11.744 14.116 -3.559 2.709  3.063  HOT  SBG 17 
SBG H1   H1   H 0 1 N N N 30.392 15.778 13.676 2.445  -0.437 1.922  H1   SBG 18 
SBG H1C1 1H1C H 0 0 N N N 29.093 15.371 9.818  2.668  2.488  3.745  H1C1 SBG 19 
SBG H1C2 2H1C H 0 0 N N N 30.056 14.292 10.477 1.078  2.836  4.460  H1C2 SBG 20 
SBG H1C3 3H1C H 0 0 N N N 30.444 16.110 10.971 2.141  1.621  5.205  H1C3 SBG 21 
# 
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 
SBG N   CA   SING N N 1  
SBG CA  CB   SING N N 2  
SBG CB  OG   SING N N 3  
SBG CA  C    SING N N 4  
SBG C   O    DOUB N N 5  
SBG OG  P1   SING N N 6  
SBG O2  P1   DOUB N N 7  
SBG P1  O1   SING N N 8  
SBG P1  C1   SING N N 9  
SBG C   OXT  SING N N 10 
SBG N   HN1  SING N N 11 
SBG N   HN2  SING N N 12 
SBG CA  HA   SING N N 13 
SBG CB  HBC1 SING N N 14 
SBG CB  HBC2 SING N N 15 
SBG OXT HOT  SING N N 16 
SBG O1  H1   SING N N 17 
SBG C1  H1C1 SING N N 18 
SBG C1  H1C2 SING N N 19 
SBG C1  H1C3 SING N N 20 
# 
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 
SBG SMILES           ACDLabs              10.04 O=P(O)(OCC(C(=O)O)N)C                                                                     
SBG InChI            InChI                1.02b InChI=1/C4H10NO5P/c1-11(8,9)10-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1/f/h6,8H 
SBG InChIKey         InChI                1.02b GQKAGYTWOXMURY-NEWVVPMODX                                                                 
SBG SMILES_CANONICAL CACTVS               3.341 C[P@@](O)(=O)OC[C@H](N)C(O)=O                                                             
SBG SMILES           CACTVS               3.341 C[P](O)(=O)OC[CH](N)C(O)=O                                                                
SBG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[P@](=O)(O)OC[C@@H](C(=O)O)N                                                             
SBG SMILES           "OpenEye OEToolkits" 1.5.0 CP(=O)(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 
SBG "SYSTEMATIC NAME" ACDLabs              10.04 O-[(S)-hydroxy(methyl)phosphoryl]-L-serine                     
SBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(hydroxy-methyl-phosphoryl)oxy-propanoic acid" 
# 
