data_DXX # _chem_comp.id DXX _chem_comp.name "METHYLMALONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-26 _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 118.088 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DXX _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 1CW8 _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 DXX C1 C1 C 0 1 N N N 1.581 -7.071 2.381 -0.195 0.106 -1.230 C1 DXX 1 DXX O1 O1 O 0 1 N N N 2.428 -7.185 3.458 0.341 0.270 -2.449 O1 DXX 2 DXX OXT OXT O 0 1 N N N 0.448 -7.552 2.342 -1.346 -0.245 -1.119 OXT DXX 3 DXX CA CA C 0 1 N N N 2.189 -6.266 1.213 0.636 0.361 0.000 CA DXX 4 DXX CB CB C 0 1 N N N 3.510 -6.874 0.699 1.846 -0.575 0.000 CB DXX 5 DXX C C C 0 1 N N N 2.347 -4.770 1.595 -0.195 0.106 1.230 C DXX 6 DXX O O O 0 1 N N N 3.199 -4.418 2.420 -1.346 -0.245 1.119 O DXX 7 DXX O2 O2 O 0 1 N Y N 1.521 -3.903 0.981 0.341 0.270 2.449 O2 DXX 8 DXX H1 1H H 0 1 N N N 3.267 -6.743 3.304 -0.192 0.107 -3.239 H1 DXX 9 DXX HA HA H 0 1 N N N 1.477 -6.356 0.368 0.977 1.396 0.000 HA DXX 10 DXX HB1 1HB H 0 1 N N N 3.894 -6.326 -0.181 1.505 -1.610 0.000 HB1 DXX 11 DXX HB2 2HB H 0 1 N N N 3.378 -7.928 0.388 2.448 -0.391 -0.890 HB2 DXX 12 DXX HB3 3HB H 0 1 N N N 4.307 -6.857 1.467 2.448 -0.391 0.890 HB3 DXX 13 DXX HO2 HO2 H 0 1 N N N 1.617 -2.987 1.214 -0.192 0.107 3.239 HO2 DXX 14 # 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 DXX C1 O1 SING N N 1 DXX C1 OXT DOUB N N 2 DXX C1 CA SING N N 3 DXX O1 H1 SING N N 4 DXX CA CB SING N N 5 DXX CA C SING N N 6 DXX CA HA SING N N 7 DXX CB HB1 SING N N 8 DXX CB HB2 SING N N 9 DXX CB HB3 SING N N 10 DXX C O DOUB N N 11 DXX C O2 SING N N 12 DXX O2 HO2 SING N N 13 # 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 DXX SMILES ACDLabs 10.04 "O=C(O)C(C(=O)O)C" DXX SMILES_CANONICAL CACTVS 3.341 "CC(C(O)=O)C(O)=O" DXX SMILES CACTVS 3.341 "CC(C(O)=O)C(O)=O" DXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)C(=O)O" DXX SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)C(=O)O" DXX InChI InChI 1.03 "InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)" DXX InChIKey InChI 1.03 ZIYVHBGGAOATLY-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 DXX "SYSTEMATIC NAME" ACDLabs 10.04 "methylpropanedioic acid" DXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methylpropanedioic 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 DXX "Create component" 1999-08-26 RCSB DXX "Modify descriptor" 2011-06-04 RCSB #