data_APO
# 
_chem_comp.id                                    APO 
_chem_comp.name                                  "D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID" 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H8 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                     2002-03-27 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        169.073 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     APO 
_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        1L8L 
_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 
APO C1   C1   C 0 1 N N S -31.418 -4.168 -23.649 0.114  0.410  -1.043 C1   APO 1  
APO N2   N2   N 0 1 N N N -30.143 -3.523 -23.283 1.566  0.490  -0.833 N2   APO 2  
APO C3   C3   C 0 1 N N N -31.705 -5.464 -22.807 -0.163 -0.054 -2.449 C3   APO 3  
APO O4   O4   O 0 1 N N N -32.832 -5.929 -22.701 0.618  -0.784 -3.011 O4   APO 4  
APO O5   O5   O 0 1 N N N -30.593 -6.037 -22.228 -1.281 0.342  -3.078 O5   APO 5  
APO C6   C6   C 0 1 N N N -32.525 -3.042 -23.588 -0.491 -0.581 -0.049 C6   APO 6  
APO P7   P7   P 0 1 N N N -32.699 -2.126 -25.112 -0.153 -0.018 1.651  P7   APO 7  
APO O8   O8   O 0 1 N N N -31.322 -1.306 -25.280 -0.791 -1.062 2.698  O8   APO 8  
APO O9   O9   O 0 1 N N N -32.868 -3.130 -26.378 1.437  0.068  1.882  O9   APO 9  
APO O10  O10  O 0 1 N N N -33.855 -1.001 -25.050 -0.756 1.317  1.858  O10  APO 10 
APO HC1  HC1  H 0 1 N N N -31.394 -4.578 -24.686 -0.329 1.394  -0.891 HC1  APO 11 
APO HN21 1HN2 H 0 0 N N N -29.367 -4.182 -23.349 1.932  -0.437 -0.983 HN21 APO 12 
APO HN22 2HN2 H 0 0 N N N -29.957 -2.682 -23.829 1.935  1.071  -1.571 HN22 APO 13 
APO HO5  HO5  H 0 1 N N N -30.766 -6.820 -21.719 -1.460 0.044  -3.981 HO5  APO 14 
APO HC61 1HC6 H 0 0 N N N -32.338 -2.352 -22.733 -1.568 -0.640 -0.205 HC61 APO 15 
APO HC62 2HC6 H 0 0 N N N -33.505 -3.470 -23.271 -0.047 -1.565 -0.201 HC62 APO 16 
APO HO8  HO8  H 0 1 N N N -31.414 -0.819 -26.090 -0.590 -0.728 3.583  HO8  APO 17 
APO HO9  HO9  H 0 1 N N N -32.960 -2.643 -27.188 1.789  -0.820 1.738  HO9  APO 18 
# 
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 
APO C1 N2   SING N N 1  
APO C1 C3   SING N N 2  
APO C1 C6   SING N N 3  
APO C1 HC1  SING N N 4  
APO N2 HN21 SING N N 5  
APO N2 HN22 SING N N 6  
APO C3 O4   DOUB N N 7  
APO C3 O5   SING N N 8  
APO O5 HO5  SING N N 9  
APO C6 P7   SING N N 10 
APO C6 HC61 SING N N 11 
APO C6 HC62 SING N N 12 
APO P7 O8   SING N N 13 
APO P7 O9   SING N N 14 
APO P7 O10  DOUB N N 15 
APO O8 HO8  SING N N 16 
APO O9 HO9  SING N N 17 
# 
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 
APO SMILES           ACDLabs              10.04 "O=C(O)C(N)CP(=O)(O)O"                                                          
APO SMILES_CANONICAL CACTVS               3.341 "N[C@H](C[P](O)(O)=O)C(O)=O"                                                    
APO SMILES           CACTVS               3.341 "N[CH](C[P](O)(O)=O)C(O)=O"                                                     
APO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H](C(=O)O)N)P(=O)(O)O"                                                    
APO SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)P(=O)(O)O"                                                        
APO InChI            InChI                1.03  "InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" 
APO InChIKey         InChI                1.03  LBTABPSJONFLPO-UWTATZPHSA-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 
APO "SYSTEMATIC NAME" ACDLabs              10.04 3-phosphono-D-alanine                     
APO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-phosphono-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 
APO "Create component"  2002-03-27 RCSB 
APO "Modify descriptor" 2011-06-04 RCSB 
# 
