data_0V5 # _chem_comp.id 0V5 _chem_comp.name "(2R)-2-(phosphonooxy)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-29 _chem_comp.pdbx_modified_date 2012-08-17 _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 170.058 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0V5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3UJS _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 0V5 C1 C1 C 0 1 N N N 31.260 54.926 -0.875 2.134 0.394 0.030 C1 PEQ 1 0V5 O1 O1 O 0 1 N N N 30.871 54.295 -1.862 1.980 1.316 0.795 O1 PEQ 2 0V5 "O2'" "O2'" O 0 1 N N N 31.645 56.129 -1.058 3.278 0.280 -0.662 "O2'" PEQ 3 0V5 C2 C2 C 0 1 N N R 31.198 54.331 0.555 1.044 -0.632 -0.142 C2 PEQ 4 0V5 C3 C3 C 0 1 N N N 31.736 52.867 0.673 1.538 -1.991 0.359 C3 PEQ 5 0V5 O2 O2 O 0 1 N N N 31.869 55.141 1.649 -0.105 -0.237 0.610 O2 PEQ 6 0V5 P P P 0 1 N N N 30.868 56.156 2.450 -1.542 0.038 -0.064 P PEQ 7 0V5 O1P O1P O 0 1 N N N 30.243 57.078 1.424 -1.958 -1.150 -0.840 O1P PEQ 8 0V5 O2P O2P O 0 1 N N N 29.793 55.290 3.059 -2.627 0.334 1.088 O2P PEQ 9 0V5 O3P O3P O 0 1 N N N 31.851 56.788 3.410 -1.440 1.311 -1.044 O3P PEQ 10 0V5 H1 H1 H 0 1 N N N 31.563 56.352 -1.978 3.948 0.962 -0.518 H1 PEQ 11 0V5 H2 H2 H 0 1 N N N 30.131 54.281 0.817 0.780 -0.708 -1.197 H2 PEQ 12 0V5 H3 H3 H 0 1 N N N 31.654 52.529 1.716 2.415 -2.292 -0.215 H3 PEQ 13 0V5 H4 H4 H 0 1 N N N 31.142 52.205 0.025 1.802 -1.915 1.413 H4 PEQ 14 0V5 H5 H5 H 0 1 N N N 32.790 52.838 0.360 0.749 -2.733 0.234 H5 PEQ 15 0V5 H6 H6 H 0 1 N N N 28.954 55.506 2.670 -3.517 0.509 0.754 H6 PEQ 16 0V5 H7 H7 H 0 1 N N N 31.933 57.714 3.216 -1.171 2.128 -0.602 H7 PEQ 17 # 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 0V5 O1 C1 DOUB N N 1 0V5 "O2'" C1 SING N N 2 0V5 C1 C2 SING N N 3 0V5 C2 C3 SING N N 4 0V5 C2 O2 SING N N 5 0V5 O1P P DOUB N N 6 0V5 O2 P SING N N 7 0V5 P O2P SING N N 8 0V5 P O3P SING N N 9 0V5 "O2'" H1 SING N N 10 0V5 C2 H2 SING N N 11 0V5 C3 H3 SING N N 12 0V5 C3 H4 SING N N 13 0V5 C3 H5 SING N N 14 0V5 O2P H6 SING N N 15 0V5 O3P H7 SING N N 16 # 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 0V5 SMILES ACDLabs 12.01 "O=P(OC(C(=O)O)C)(O)O" 0V5 InChI InChI 1.03 "InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1" 0V5 InChIKey InChI 1.03 CSZRNWHGZPKNKY-UWTATZPHSA-N 0V5 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O[P](O)(O)=O)C(O)=O" 0V5 SMILES CACTVS 3.370 "C[CH](O[P](O)(O)=O)C(O)=O" 0V5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C(=O)O)OP(=O)(O)O" 0V5 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)O)OP(=O)(O)O" # 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 0V5 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(phosphonooxy)propanoic acid" 0V5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-phosphonooxypropanoic 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 0V5 "Create component" 2012-06-29 RCSB #