data_MLI # _chem_comp.id MLI _chem_comp.name "MALONATE ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2003-06-12 _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 102.046 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MLI _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 1UFY _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 MLI C1 C1 C 0 1 N N N 27.381 49.688 60.381 0.000 0.959 0.001 C1 MLI 1 MLI C2 C2 C 0 1 N N N 27.238 50.655 59.203 1.230 0.089 0.002 C2 MLI 2 MLI C3 C3 C 0 1 N N N 28.349 50.107 61.409 -1.230 0.089 0.000 C3 MLI 3 MLI O6 O6 O 0 1 N N N 26.884 51.872 59.265 1.119 -1.126 0.001 O6 MLI 4 MLI O7 O7 O -1 1 N N N 27.512 50.150 58.080 2.338 0.599 -0.002 O7 MLI 5 MLI O8 O8 O 0 1 N N N 27.922 50.097 62.603 -1.119 -1.126 -0.001 O8 MLI 6 MLI O9 O9 O -1 1 N N N 29.454 50.270 60.914 -2.338 0.599 -0.001 O9 MLI 7 MLI H11 1H1 H 0 1 N N N 26.385 49.493 60.844 -0.001 1.588 0.892 H11 MLI 8 MLI H12 2H1 H 0 1 N N N 27.626 48.664 60.013 0.001 1.589 -0.888 H12 MLI 9 # # 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 MLI C1 C2 SING N N 1 MLI C1 C3 SING N N 2 MLI C1 H11 SING N N 3 MLI C1 H12 SING N N 4 MLI C2 O6 DOUB N N 5 MLI C2 O7 SING N N 6 MLI C3 O8 DOUB N N 7 MLI C3 O9 SING N N 8 # # 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 MLI SMILES ACDLabs 10.04 "[O-]C(=O)CC([O-])=O" MLI SMILES_CANONICAL CACTVS 3.341 "[O-]C(=O)CC([O-])=O" MLI SMILES CACTVS 3.341 "[O-]C(=O)CC([O-])=O" MLI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)[O-])C(=O)[O-]" MLI SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)[O-])C(=O)[O-]" MLI InChI InChI 1.03 "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2" MLI InChIKey InChI 1.03 OFOBLEOULBTSOW-UHFFFAOYSA-L # # 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 MLI "SYSTEMATIC NAME" ACDLabs 10.04 propanedioate MLI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propanedioate # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MLI "Create component" 2003-06-12 RCSB MLI "Modify descriptor" 2011-06-04 RCSB ##