data_MDD
# 
_chem_comp.id                                    MDD 
_chem_comp.name                                  MALONALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        72.063 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MDD 
_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        1TDG 
_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 
MDD OA4  OA4  O 0 1 N N N 9.536  36.517 3.630 -0.123 0.189  -2.210 OA4  MDD 1 
MDD CA5  CA5  C 0 1 N N N 9.044  35.431 3.792 -0.203 -0.404 -1.162 CA5  MDD 2 
MDD CA6  CA6  C 0 1 N N N 9.857  34.312 4.382 0.667  -0.001 0.000  CA6  MDD 3 
MDD CA7  CA7  C 0 1 N N N 9.200  33.840 5.660 -0.201 0.404  1.162  CA7  MDD 4 
MDD OA8  OA8  O 0 1 N N N 9.395  34.427 6.679 -0.124 -0.189 2.210  OA8  MDD 5 
MDD HA5  HA5  H 0 1 N N N 7.996  35.458 3.448 -0.901 -1.221 -1.055 HA5  MDD 6 
MDD HA61 1HA6 H 0 0 N N N 10.924 34.599 4.535 1.295  -0.842 0.292  HA61 MDD 7 
MDD HA62 2HA6 H 0 0 N N N 10.020 33.480 3.658 1.298  0.838  -0.292 HA62 MDD 8 
MDD HA7  HA7  H 0 1 N N N 8.521  32.996 5.867 -0.893 1.227  1.057  HA7  MDD 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 
MDD OA4 CA5  DOUB N N 1 
MDD CA5 CA6  SING N N 2 
MDD CA5 HA5  SING N N 3 
MDD CA6 CA7  SING N N 4 
MDD CA6 HA61 SING N N 5 
MDD CA6 HA62 SING N N 6 
MDD CA7 OA8  DOUB N N 7 
MDD CA7 HA7  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 
MDD SMILES           ACDLabs              10.04 O=CCC=O                              
MDD SMILES_CANONICAL CACTVS               3.341 O=CCC=O                              
MDD SMILES           CACTVS               3.341 O=CCC=O                              
MDD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C=O)C=O"                          
MDD SMILES           "OpenEye OEToolkits" 1.5.0 "C(C=O)C=O"                          
MDD InChI            InChI                1.03  InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2 
MDD InChIKey         InChI                1.03  WSMYVTOQOOLQHP-UHFFFAOYSA-N          
# 
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 
MDD "SYSTEMATIC NAME" ACDLabs              10.04 propanedial 
MDD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propanedial 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MDD "Create component"  2004-07-22 RCSB 
MDD "Modify descriptor" 2011-06-04 RCSB 
#