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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/f/h6H,4H2 
MLM InChIKey         InChI                1.02b CGJMROBVSBIBKP-YXELXWKRCU                                     
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                                               
# 
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" 
# 
