data_3GR
# 
_chem_comp.id                                    3GR 
_chem_comp.name                                  GLYCERALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (2R)-2,3-DIHYDROXYPROPANAL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-19 
_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                        90.078 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3GR 
_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        1W3T 
_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 
3GR C1   C1   C 0 1 N N N -10.808 60.518 12.360 0.715  0.353  0.999  C1   3GR 1  
3GR O1   O1   O 0 1 N N N -11.406 59.626 11.356 0.412  -0.251 2.257  O1   3GR 2  
3GR C2   C2   C 0 1 N N R -10.735 60.034 13.849 -0.179 -0.248 -0.085 C2   3GR 3  
3GR O2   O2   O 0 1 N N N -9.329  60.001 14.135 -1.550 -0.007 0.240  O2   3GR 4  
3GR C3   C3   C 0 1 N N N -11.509 60.850 14.914 0.140  0.389  -1.412 C3   3GR 5  
3GR O3   O3   O 0 1 N N N -11.355 62.022 15.375 0.525  -0.291 -2.332 O3   3GR 6  
3GR H1C1 1H1C H 0 0 N N N -11.331 61.502 12.326 0.540  1.427  1.060  H1C1 3GR 7  
3GR H1C2 2H1C H 0 0 N N N -9.785  60.806 12.023 1.761  0.169  0.750  H1C2 3GR 8  
3GR H1   H1   H 0 1 N N N -11.450 59.919 10.453 0.997  0.155  2.911  H1   3GR 9  
3GR H2   H2   H 0 1 N N N -11.113 58.986 13.884 -0.004 -1.322 -0.146 H2   3GR 10 
3GR HA   HA   H 0 1 N N N -9.285  59.708 15.038 -1.662 0.952  0.284  HA   3GR 11 
3GR H3   H3   H 0 1 N N N -12.389 60.512 15.486 0.025  1.455  -1.541 H3   3GR 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 
3GR C1 O1   SING N N 1  
3GR C1 C2   SING N N 2  
3GR C1 H1C1 SING N N 3  
3GR C1 H1C2 SING N N 4  
3GR O1 H1   SING N N 5  
3GR C2 O2   SING N N 6  
3GR C2 C3   SING N N 7  
3GR C2 H2   SING N N 8  
3GR O2 HA   SING N N 9  
3GR C3 O3   DOUB N N 10 
3GR C3 H3   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 
3GR SMILES           ACDLabs              10.04 O=CC(O)CO                                           
3GR InChI            InChI                1.02b InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 
3GR InChIKey         InChI                1.02b MNQZXJOMYWMBOU-VKHMYHEABE                           
3GR SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)C=O                                      
3GR SMILES           CACTVS               3.341 OC[CH](O)C=O                                        
3GR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H](C=O)O)O                                     
3GR SMILES           "OpenEye OEToolkits" 1.5.0 C(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 
3GR "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2,3-dihydroxypropanal 
3GR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2,3-dihydroxypropanal 
# 
