data_CM
# 
_chem_comp.id                                    CM 
_chem_comp.name                                  "CARBOXYMETHYL GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H4 O2" 
_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                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ACY 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        60.052 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CM 
_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        ? 
_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 
CM C1  C1  C 0 1 N N N 37.678 -12.851 25.645 -0.011 -0.057 0.000  C1  CM 1 
CM C2  C2  C 0 1 N N N 38.159 -12.057 26.879 1.418  0.421  0.000  C2  CM 2 
CM O1  O1  O 0 1 N N N 36.572 -13.392 25.684 -0.252 -1.241 0.000  O1  CM 3 
CM O2  O2  O 0 1 N N N 38.399 -12.946 24.639 -1.016 0.833  0.000  O2  CM 4 
CM H21 1H2 H 0 1 N N N 38.113 -12.719 27.775 1.437  1.511  0.000  H21 CM 5 
CM H22 2H2 H 0 1 N N N 37.391 -11.291 27.137 1.926  0.049  0.890  H22 CM 6 
CM H23 3H2 H 0 1 N N N 39.160 -11.567 26.844 1.926  0.049  -0.890 H23 CM 7 
CM HO2 HO2 H 0 1 N N N 38.103 -13.434 23.879 -1.933 0.526  0.000  HO2 CM 8 
# 
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 
CM C1 C2  SING N N 1 
CM C1 O1  DOUB N N 2 
CM C1 O2  SING N N 3 
CM C2 H21 SING N N 4 
CM C2 H22 SING N N 5 
CM C2 H23 SING N N 6 
CM O2 HO2 SING N N 7 
# 
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 
CM SMILES           ACDLabs              10.04 O=C(O)C                                    
CM InChI            InChI                1.02b InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H 
CM InChIKey         InChI                1.02b QTBSBXVTEAMEQO-TULZNQERCK                  
CM SMILES_CANONICAL CACTVS               3.341 CC(O)=O                                    
CM SMILES           CACTVS               3.341 CC(O)=O                                    
CM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)O                                    
CM SMILES           "OpenEye OEToolkits" 1.5.0 CC(=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 
CM "SYSTEMATIC NAME" ACDLabs              10.04 "acetic acid"   
CM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethanoic acid" 
# 
