data_48X # _chem_comp.id 48X _chem_comp.name "3-(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 2015-02-14 _chem_comp.pdbx_modified_date 2015-07-10 _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 48X _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 4Y7F _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 48X P P1 P 0 1 N N N 7.152 -1.570 -32.788 -2.009 -0.011 -0.038 P 48X 1 48X O1 O1 O 0 1 N N N 9.156 -2.122 -27.760 4.332 0.598 0.073 O1 48X 2 48X O2 O2 O 0 1 N N N 7.965 -0.404 -28.319 3.078 -1.212 -0.124 O2 48X 3 48X O4P O3 O 0 1 N N N 8.202 -0.495 -32.966 -3.117 1.157 -0.058 O4P 48X 4 48X O2P O4 O 0 1 N N N 5.944 -0.998 -32.086 -2.246 -0.953 1.246 O2P 48X 5 48X O3P O5 O 0 1 N N N 6.688 -2.077 -34.137 -2.123 -0.820 -1.272 O3P 48X 6 48X O1P O6 O 0 1 N N N 7.795 -2.745 -31.933 -0.540 0.644 0.041 O1P 48X 7 48X C3 C1 C 0 1 N N N 8.501 -2.423 -30.757 0.661 -0.127 -0.030 C3 48X 8 48X C2 C2 C 0 1 N N N 7.586 -2.439 -29.555 1.871 0.802 0.076 C2 48X 9 48X C1 C3 C 0 1 N N N 8.268 -1.614 -28.484 3.137 -0.011 0.001 C1 48X 10 48X H1 H1 H 0 1 N N N 9.486 -1.467 -27.156 5.115 0.034 0.020 H1 48X 11 48X H2 H2 H 0 1 N N N 8.359 -0.355 -33.892 -4.027 0.835 -0.105 H2 48X 12 48X H3 H3 H 0 1 N N N 5.181 -1.087 -32.645 -2.186 -0.488 2.092 H3 48X 13 48X H4 H4 H 0 1 N N N 9.305 -3.159 -30.607 0.681 -0.845 0.791 H4 48X 14 48X H5 H5 H 0 1 N N N 8.938 -1.419 -30.863 0.694 -0.661 -0.980 H5 48X 15 48X H6 H6 H 0 1 N N N 6.612 -1.997 -29.813 1.851 1.520 -0.745 H6 48X 16 48X H7 H7 H 0 1 N N N 7.439 -3.471 -29.203 1.838 1.336 1.025 H7 48X 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 48X O3P P DOUB N N 1 48X O4P P SING N N 2 48X P O2P SING N N 3 48X P O1P SING N N 4 48X O1P C3 SING N N 5 48X C3 C2 SING N N 6 48X C2 C1 SING N N 7 48X C1 O2 DOUB N N 8 48X C1 O1 SING N N 9 48X O1 H1 SING N N 10 48X O4P H2 SING N N 11 48X O2P H3 SING N N 12 48X C3 H4 SING N N 13 48X C3 H5 SING N N 14 48X C2 H6 SING N N 15 48X C2 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 48X SMILES ACDLabs 12.01 "O=P(OCCC(=O)O)(O)O" 48X InChI InChI 1.03 "InChI=1S/C3H7O6P/c4-3(5)1-2-9-10(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)" 48X InChIKey InChI 1.03 QMMAAPSPIPKBBV-UHFFFAOYSA-N 48X SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCO[P](O)(O)=O" 48X SMILES CACTVS 3.385 "OC(=O)CCO[P](O)(O)=O" 48X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(COP(=O)(O)O)C(=O)O" 48X SMILES "OpenEye OEToolkits" 1.9.2 "C(COP(=O)(O)O)C(=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 48X "SYSTEMATIC NAME" ACDLabs 12.01 "3-(phosphonooxy)propanoic acid" 48X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-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 48X "Create component" 2015-02-14 EBI 48X "Initial release" 2015-07-15 RCSB #