data_MLM # _chem_comp.id MLM _chem_comp.name "3-AMINO-3-OXOPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-18 _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 103.077 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MLM _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 1O9O _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 MLM C1 C1 C 0 1 N N N 0.874 29.975 12.711 -0.070 0.000 -1.208 C1 MLM 1 MLM O1 O1 O 0 1 N N N 0.842 31.263 12.360 -0.638 0.000 -2.424 O1 MLM 2 MLM O2 O2 O 0 1 N N N 0.559 29.101 11.978 1.132 0.000 -1.103 O2 MLM 3 MLM C2 C2 C 0 1 N N N 1.368 29.787 14.146 -0.934 -0.000 0.026 C2 MLM 4 MLM C3 C3 C 0 1 N N N 2.679 29.003 14.332 -0.058 -0.000 1.252 C3 MLM 5 MLM O3 O3 O 0 1 N N N 2.788 27.888 13.841 1.148 0.000 1.135 O3 MLM 6 MLM N6 N6 N 0 1 N N N 3.686 29.588 15.003 -0.616 -0.000 2.479 N6 MLM 7 MLM H1 H1 H 0 1 N N N 1.094 31.964 12.948 -0.084 0.000 -3.217 H1 MLM 8 MLM H2C1 1H2C H 0 0 N N N 1.514 30.787 14.581 -1.563 -0.890 0.029 H2C1 MLM 9 MLM H2C2 2H2C H 0 0 N N N 0.596 29.177 14.638 -1.564 0.889 0.029 H2C2 MLM 10 MLM H6N1 1H6N H 0 0 N N N 3.574 30.507 15.366 -0.052 -0.000 3.268 H6N1 MLM 11 MLM H6N2 2H6N H 0 0 N N N 4.544 29.102 15.137 -1.581 0.003 2.573 H6N2 MLM 12 # 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 MLM C1 O1 SING N N 1 MLM C1 O2 DOUB N N 2 MLM C1 C2 SING N N 3 MLM O1 H1 SING N N 4 MLM C2 C3 SING N N 5 MLM C2 H2C1 SING N N 6 MLM C2 H2C2 SING N N 7 MLM C3 O3 DOUB N N 8 MLM C3 N6 SING N N 9 MLM N6 H6N1 SING N N 10 MLM N6 H6N2 SING N N 11 # 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 MLM SMILES ACDLabs 10.04 "O=C(N)CC(=O)O" MLM SMILES_CANONICAL CACTVS 3.341 "NC(=O)CC(O)=O" MLM SMILES CACTVS 3.341 "NC(=O)CC(O)=O" MLM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)N)C(=O)O" MLM SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)N)C(=O)O" MLM InChI InChI 1.03 "InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)" MLM InChIKey InChI 1.03 CGJMROBVSBIBKP-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 MLM "SYSTEMATIC NAME" ACDLabs 10.04 "3-amino-3-oxopropanoic acid" MLM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-amino-3-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 MLM "Create component" 2002-12-18 EBI MLM "Modify descriptor" 2011-06-04 RCSB #