data_DW3
#

_chem_comp.id                                   DW3
_chem_comp.name                                 2-oxidanylethanal
_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                    2019-09-12
_chem_comp.pdbx_modified_date                   2020-07-31
_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                       60.052
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DW3
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6KMA
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
DW3  C02  C1  C  0  1  N  N  N  3.183  -38.565  31.907  -0.705  -0.261  -0.352  C02  DW3  1  
DW3  C03  C2  C  0  1  N  N  N  4.320  -38.989  32.718   0.549   0.553  -0.160  C03  DW3  2  
DW3  O01  O1  O  0  1  N  N  N  2.479  -37.827  32.354  -1.700   0.005   0.278  O01  DW3  3  
DW3  O04  O2  O  0  1  N  N  N  5.083  -37.875  32.765   1.633  -0.314   0.180  O04  DW3  4  
DW3  H1   H1  H  0  1  N  N  N  3.030  -38.953  30.911  -0.715  -1.080  -1.056  H1   DW3  5  
DW3  H2   H2  H  0  1  N  N  N  3.998  -39.292  33.725   0.783   1.083  -1.083  H2   DW3  6  
DW3  H3   H3  H  0  1  N  N  N  4.860  -39.820  32.240   0.395   1.274   0.643  H3   DW3  7  
DW3  H4   H4  H  0  1  N  N  N  4.536  -37.110  32.630   2.473   0.143   0.318  H4   DW3  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
DW3  C02  O01  DOUB  N  N  1  
DW3  C02  C03  SING  N  N  2  
DW3  C03  O04  SING  N  N  3  
DW3  C02  H1   SING  N  N  4  
DW3  C03  H2   SING  N  N  5  
DW3  C03  H3   SING  N  N  6  
DW3  O04  H4   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
DW3  InChI             InChI                 1.03   "InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2"  
DW3  InChIKey          InChI                 1.03   WGCNASOHLSPBMP-UHFFFAOYSA-N  
DW3  SMILES_CANONICAL  CACTVS                3.385  OCC=O  
DW3  SMILES            CACTVS                3.385  OCC=O  
DW3  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C(C=O)O"  
DW3  SMILES            "OpenEye OEToolkits"  2.0.7  "C(C=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          DW3
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       2-oxidanylethanal
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DW3  "Create component"  2019-09-12  PDBJ  
DW3  "Initial release"   2020-08-05  RCSB  
##
