data_CBM
# 
_chem_comp.id                                    CBM 
_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                     CBM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
CBM C1  C1  C 0 1 N N N 23.310 -44.687 7.182 -1.653 0.610  1.199  C1  CBM 1 
CBM C2  C2  C 0 1 N N N 24.113 -45.964 7.309 -1.028 0.345  -0.134 C2  CBM 2 
CBM O1  O1  O 0 1 N N N 24.072 -43.642 6.627 -2.652 0.053  1.630  O1  CBM 3 
CBM O2  O2  O 0 1 N N N 21.958 -44.530 7.564 -0.960 1.562  1.871  O2  CBM 4 
CBM H21 1H2 H 0 1 N N N 23.509 -46.791 7.748 -1.054 1.252  -0.743 H21 CBM 5 
CBM H22 2H2 H 0 1 N N N 24.558 -46.261 6.331 0.000  0.000  0.000  H22 CBM 6 
CBM H23 3H2 H 0 1 N N N 25.052 -45.796 7.885 -1.593 -0.438 -0.649 H23 CBM 7 
CBM HO1 HO1 H 0 1 N N N 21.679 -43.639 7.386 -1.355 1.752  2.749  HO1 CBM 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 
CBM C1  C2  SING N N 1 
CBM C1  O1  DOUB N N 2 
CBM C1  O2  SING N N 3 
CBM C2  H21 SING N N 4 
CBM C2  H22 SING N N 5 
CBM C2  H23 SING N N 6 
CBM HO1 O2  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 
CBM SMILES           ACDLabs              10.04 O=C(O)C                                    
CBM InChI            InChI                1.02b InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H 
CBM InChIKey         InChI                1.02b QTBSBXVTEAMEQO-TULZNQERCK                  
CBM SMILES_CANONICAL CACTVS               3.341 CC(O)=O                                    
CBM SMILES           CACTVS               3.341 CC(O)=O                                    
CBM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)O                                    
CBM 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 
CBM "SYSTEMATIC NAME" ACDLabs              10.04 "acetic acid"   
CBM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethanoic acid" 
# 
