data_GOA
# 
_chem_comp.id                                    GOA 
_chem_comp.name                                  "GLYCOLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "HYDROXYACETIC ACID; HYDROXYETHANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-21 
_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                        76.051 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GOA 
_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        1QKI 
_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 
GOA C1  C1  C 0 1 N N N 8.784  88.627 156.690 -0.032 0.000  -0.515 C1  GOA 1 
GOA C2  C2  C 0 1 N N N 9.153  87.977 155.349 0.769  0.000  0.760  C2  GOA 2 
GOA O11 O11 O 0 1 N N N 8.139  89.655 156.886 -1.239 0.000  -0.470 O11 GOA 3 
GOA O12 O12 O 0 1 N N N 9.226  88.006 157.792 0.595  0.000  -1.702 O12 GOA 4 
GOA O2  O2  O 0 1 N N N 8.180  87.236 154.695 -0.118 0.000  1.880  O2  GOA 5 
GOA H22 2H2 H 0 1 N N N 9.541  88.760 154.657 1.397  0.890  0.794  H22 GOA 6 
GOA H21 1H2 H 0 1 N N N 10.061 87.346 155.486 1.397  -0.890 0.794  H21 GOA 7 
GOA H12 H12 H 0 1 N N N 8.997  88.408 158.621 0.081  0.000  -2.521 H12 GOA 8 
GOA H2  H2  H 0 1 N N N 8.408  86.833 153.865 0.434  0.000  2.674  H2  GOA 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 
GOA C1  C2  SING N N 1 
GOA C1  O11 DOUB N N 2 
GOA C1  O12 SING N N 3 
GOA C2  O2  SING N N 4 
GOA C2  H22 SING N N 5 
GOA C2  H21 SING N N 6 
GOA O12 H12 SING N N 7 
GOA O2  H2  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 
GOA SMILES           ACDLabs              10.04 O=C(O)CO                                        
GOA InChI            InChI                1.02b InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/f/h4H 
GOA InChIKey         InChI                1.02b AEMRFAOFKBGASW-JLSKMEETCI                       
GOA SMILES_CANONICAL CACTVS               3.341 OCC(O)=O                                        
GOA SMILES           CACTVS               3.341 OCC(O)=O                                        
GOA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)O)O                                      
GOA SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)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 
GOA "SYSTEMATIC NAME" ACDLabs              10.04 "hydroxyacetic acid"     
GOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-hydroxyethanoic acid" 
# 
