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 #