data_3PY # _chem_comp.id 3PY _chem_comp.name "3-HYDROXYPYRUVIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 104.061 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3PY _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 1FDY _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 3PY C1 C1 C 0 1 N N N -41.146 -84.144 -23.782 0.197 0.000 -1.176 C1 3PY 1 3PY O1 O1 O 0 1 N N N -41.597 -83.162 -23.177 1.383 0.000 -1.428 O1 3PY 2 3PY O2 O2 O 0 1 N N N -40.780 -84.907 -22.865 -0.703 0.000 -2.176 O2 3PY 3 3PY C2 C2 C 0 1 N N N -41.247 -84.090 -25.308 -0.263 0.000 0.241 C2 3PY 4 3PY O3 O3 O 0 1 N Y N -40.747 -85.403 -25.700 -1.445 0.000 0.492 O3 3PY 5 3PY C3 C3 C 0 1 N N N -40.701 -82.946 -26.209 0.744 0.000 1.361 C3 3PY 6 3PY O4 O4 O 0 1 N N N -39.545 -82.803 -25.798 0.061 0.000 2.616 O4 3PY 7 3PY HO2 HO2 H 0 1 N N N -40.434 -85.660 -23.329 -0.404 0.000 -3.096 HO2 3PY 8 3PY H31 1H3 H 0 1 N N N -40.787 -83.133 -27.304 1.369 0.890 1.287 H31 3PY 9 3PY H32 2H3 H 0 1 N N N -41.315 -82.015 -26.206 1.369 -0.890 1.287 H32 3PY 10 3PY HO4 HO4 H 0 1 N N N -39.211 -82.104 -26.348 0.741 0.000 3.304 HO4 3PY 11 # 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 3PY C1 O1 DOUB N N 1 3PY C1 O2 SING N N 2 3PY C1 C2 SING N N 3 3PY O2 HO2 SING N N 4 3PY C2 O3 DOUB N N 5 3PY C2 C3 SING N N 6 3PY C3 O4 SING N N 7 3PY C3 H31 SING N N 8 3PY C3 H32 SING N N 9 3PY O4 HO4 SING N N 10 # 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 3PY SMILES ACDLabs 10.04 "O=C(O)C(=O)CO" 3PY SMILES_CANONICAL CACTVS 3.341 "OCC(=O)C(O)=O" 3PY SMILES CACTVS 3.341 "OCC(=O)C(O)=O" 3PY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)C(=O)O)O" 3PY SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)C(=O)O)O" 3PY InChI InChI 1.03 "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)" 3PY InChIKey InChI 1.03 HHDDCCUIIUWNGJ-UHFFFAOYSA-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 3PY "SYSTEMATIC NAME" ACDLabs 10.04 "3-hydroxy-2-oxopropanoic acid" 3PY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-hydroxy-2-oxo-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 3PY "Create component" 1999-07-08 RCSB 3PY "Modify descriptor" 2011-06-04 RCSB #