data_7VD # _chem_comp.id 7VD _chem_comp.name "(2-oxopropyl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-07 _chem_comp.pdbx_modified_date 2016-12-30 _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 138.059 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7VD _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 5U5G _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 7VD P1 P1 P 0 1 N N N 1.129 -0.988 70.020 -0.971 0.054 0.030 P1 7VD 1 7VD C1 C1 C 0 1 N N N -0.265 0.123 69.680 0.577 1.005 -0.114 C1 7VD 2 7VD O2 O1 O 0 1 N N N 0.849 -2.445 69.735 -1.103 -0.949 -1.223 O2 7VD 3 7VD O3 O2 O 0 1 N N N 2.382 -0.555 69.296 -0.956 -0.727 1.287 O3 7VD 4 7VD O4 O3 O 0 1 N N N 1.283 -0.761 71.504 -2.224 1.065 0.041 O4 7VD 5 7VD C6 C2 C 0 1 N N N -1.432 -0.471 68.933 1.753 0.071 -0.002 C6 7VD 6 7VD O7 O4 O 0 1 N N N -1.265 -1.311 68.049 1.571 -1.112 0.159 O7 7VD 7 7VD C8 C3 C 0 1 N N N -2.791 0.028 69.342 3.157 0.612 -0.089 C8 7VD 8 7VD H1 H1 H 0 1 N N N 0.117 0.967 69.087 0.605 1.510 -1.080 H1 7VD 9 7VD H2 H2 H 0 1 N N N -0.640 0.494 70.645 0.623 1.746 0.685 H2 7VD 10 7VD H3 H3 H 0 1 N N N 1.520 -2.790 69.158 -1.120 -0.506 -2.082 H3 7VD 11 7VD H4 H4 H 0 1 N N N 2.140 -0.391 71.681 -3.083 0.627 0.116 H4 7VD 12 7VD H5 H5 H 0 1 N N N -3.563 -0.471 68.737 3.122 1.692 -0.233 H5 7VD 13 7VD H6 H6 H 0 1 N N N -2.958 -0.195 70.406 3.692 0.386 0.834 H6 7VD 14 7VD H7 H7 H 0 1 N N N -2.846 1.115 69.182 3.673 0.150 -0.930 H7 7VD 15 # 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 7VD O7 C6 DOUB N N 1 7VD C6 C8 SING N N 2 7VD C6 C1 SING N N 3 7VD O3 P1 DOUB N N 4 7VD C1 P1 SING N N 5 7VD O2 P1 SING N N 6 7VD P1 O4 SING N N 7 7VD C1 H1 SING N N 8 7VD C1 H2 SING N N 9 7VD O2 H3 SING N N 10 7VD O4 H4 SING N N 11 7VD C8 H5 SING N N 12 7VD C8 H6 SING N N 13 7VD C8 H7 SING N N 14 # 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 7VD SMILES ACDLabs 12.01 "P(O)(CC(C)=O)(O)=O" 7VD InChI InChI 1.03 "InChI=1S/C3H7O4P/c1-3(4)2-8(5,6)7/h2H2,1H3,(H2,5,6,7)" 7VD InChIKey InChI 1.03 DVSHXLWNRCEDCW-UHFFFAOYSA-N 7VD SMILES_CANONICAL CACTVS 3.385 "CC(=O)C[P](O)(O)=O" 7VD SMILES CACTVS 3.385 "CC(=O)C[P](O)(O)=O" 7VD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)CP(=O)(O)O" 7VD SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)CP(=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 7VD "SYSTEMATIC NAME" ACDLabs 12.01 "(2-oxopropyl)phosphonic acid" 7VD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-oxidanylidenepropylphosphonic 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 7VD "Create component" 2016-12-07 RCSB 7VD "Initial release" 2017-01-04 RCSB #