data_SGR
# 
_chem_comp.id                                    SGR 
_chem_comp.name                                  O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H11 N2 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                        198.114 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SGR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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                  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 
SGR N    N    N 0 1 N N N 25.859 12.606 14.297 0.760  -0.264 4.800  N    SGR 1  
SGR CA   CA   C 0 1 N N S 26.986 12.798 13.323 -0.008 0.577  3.914  CA   SGR 2  
SGR C    C    C 0 1 N N N 28.268 11.929 13.578 -1.441 0.559  4.405  C    SGR 3  
SGR O    O    O 0 1 N N N 28.233 10.712 13.403 -2.006 -0.411 4.893  O    SGR 4  
SGR CB   CB   C 0 1 N N N 27.287 14.287 13.098 0.070  0.094  2.473  CB   SGR 5  
SGR OG   OG   O 0 1 N N N 28.200 14.521 12.014 -0.734 0.930  1.658  OG   SGR 6  
SGR N4   N4   N 0 1 N N N 29.612 15.145 10.845 -1.849 1.794  -0.580 N4   SGR 7  
SGR P1   P1   P 0 1 N N R 28.985 15.873 12.282 -0.818 0.617  0.067  P1   SGR 8  
SGR O5   O5   O 0 1 N N N 29.812 15.383 13.527 -1.223 -0.797 -0.245 O5   SGR 9  
SGR O2   O2   O 0 1 N N N 29.075 17.446 12.248 0.681  0.971  -0.446 O2   SGR 10 
SGR C3   C3   C 0 1 N N N 30.373 18.035 12.047 1.269  2.217  -0.115 C3   SGR 11 
SGR OXT  OXT  O 0 1 N N N ?      ?      ?      -2.064 1.748  4.196  OXT  SGR 12 
SGR H    H    H 0 1 N N N 25.094 12.476 14.958 1.628  -0.651 4.472  H    SGR 13 
SGR HBC1 1HBC H 0 0 N N N 27.654 14.764 14.036 -0.309 -0.929 2.381  HBC1 SGR 14 
SGR HBC2 2HBC H 0 0 N N N 26.344 14.865 12.955 1.098  0.118  2.095  HBC2 SGR 15 
SGR H4N1 1H4N H 0 0 N N N 29.111 14.852 10.006 -2.806 1.860  -0.267 H4N1 SGR 16 
SGR H4N2 2H4N H 0 0 N N N 30.117 16.014 11.017 -1.505 2.446  -1.271 H4N2 SGR 17 
SGR H3C1 1H3C H 0 0 N N N 30.825 17.620 11.116 2.003  2.074  0.681  H3C1 SGR 18 
SGR H3C2 2H3C H 0 0 N N N 31.078 17.642 12.816 0.492  2.913  0.211  H3C2 SGR 19 
SGR H3C3 3H3C H 0 0 N N N 30.437 19.148 12.023 1.768  2.621  -1.000 H3C3 SGR 20 
SGR HXT  HXT  H 0 1 N N N 25.307 11.834 14.322 -3.007 1.779  4.465  HXT  SGR 21 
SGR H1   H1   H 0 1 N N N 26.611 12.387 12.374 0.414  1.581  4.029  H1   SGR 22 
SGR H2   H2   H 0 1 N N N 25.504 11.857 13.738 0.328  -0.611 5.639  H2   SGR 23 
# 
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 
SGR CA  H1   SING N N 1  
SGR N   CA   SING N N 2  
SGR CA  C    SING N N 3  
SGR C   O    DOUB N N 4  
SGR CA  CB   SING N N 5  
SGR CB  OG   SING N N 6  
SGR OG  P1   SING N N 7  
SGR N4  P1   SING N N 8  
SGR P1  O5   DOUB N N 9  
SGR P1  O2   SING N N 10 
SGR O2  C3   SING N N 11 
SGR C   OXT  SING N N 12 
SGR N   H    SING N N 13 
SGR CB  HBC1 SING N N 14 
SGR CB  HBC2 SING N N 15 
SGR N4  H4N1 SING N N 16 
SGR N4  H4N2 SING N N 17 
SGR C3  H3C1 SING N N 18 
SGR C3  H3C2 SING N N 19 
SGR C3  H3C3 SING N N 20 
SGR OXT HXT  SING N N 21 
SGR N   H2   SING N N 22 
# 
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 
SGR SMILES           ACDLabs              10.04 O=P(OC)(OCC(N)C(=O)O)N                                                                               
SGR InChI            InChI                1.02b InChI=1/C4H11N2O5P/c1-10-12(6,9)11-2-3(5)4(7)8/h3H,2,5H2,1H3,(H2,6,9)(H,7,8)/t3-,12+/m0/s1/f/h7H,6H2 
SGR InChIKey         InChI                1.02b SQHZWLBEEDRWJP-KIVRZDERDL                                                                            
SGR SMILES_CANONICAL CACTVS               3.341 CO[P@@](N)(=O)OC[C@H](N)C(O)=O                                                                       
SGR SMILES           CACTVS               3.341 CO[P](N)(=O)OC[CH](N)C(O)=O                                                                          
SGR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[P@](=O)(N)OC[C@@H](C(=O)O)N                                                                       
SGR SMILES           "OpenEye OEToolkits" 1.5.0 COP(=O)(N)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 
SGR "SYSTEMATIC NAME" ACDLabs              10.04 O-[(R)-amino(methoxy)phosphoryl]-L-serine                     
SGR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(amino-methoxy-phosphoryl)oxy-propanoic acid" 
# 
