data_EOU
#

_chem_comp.id                                   EOU
_chem_comp.name                                 "dimethyl (~{E})-but-2-enedioate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H8 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-17
_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                       144.125
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EOU
_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       6LRZ
_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
EOU  C1  C1  C  0  1  N  N  N  -82.757  93.222  13.770   4.273  -0.147  -0.000  C1  EOU   1  
EOU  C2  C2  C  0  1  N  N  N  -86.114  93.626  10.894  -0.522   0.422   0.000  C2  EOU   2  
EOU  C   C3  C  0  1  N  N  N  -89.521  94.900  10.022  -4.273   0.147   0.000  C   EOU   3  
EOU  O   O1  O  0  1  N  N  N  -87.509  95.145  12.028  -2.088  -1.308  -0.001  O   EOU   4  
EOU  O1  O2  O  0  1  N  N  N  -83.844  91.928  10.740   2.088   1.308   0.001  O1  EOU   5  
EOU  C5  C4  C  0  1  N  N  N  -83.933  92.791  11.598   1.899   0.108   0.000  C5  EOU   6  
EOU  O3  O3  O  0  1  N  N  N  -82.741  93.171  12.344   2.947  -0.739  -0.000  O3  EOU   7  
EOU  C3  C5  C  0  1  N  N  N  -85.232  93.437  11.873   0.522  -0.422  -0.000  C3  EOU   8  
EOU  C4  C6  C  0  1  N  N  N  -87.412  94.274  11.176  -1.899  -0.108  -0.000  C4  EOU   9  
EOU  O2  O4  O  0  1  N  N  N  -88.604  93.892  10.435  -2.947   0.739   0.000  O2  EOU  10  
EOU  H1  H1  H  0  1  N  N  N  -81.766  93.528  14.138   4.396   0.471  -0.890  H1  EOU  11  
EOU  H2  H2  H  0  1  N  N  N  -83.512  93.950  14.102   4.396   0.470   0.890  H2  EOU  12  
EOU  H3  H3  H  0  1  N  N  N  -83.005  92.228  14.170   5.024  -0.937  -0.001  H3  EOU  13  
EOU  H4  H4  H  0  1  N  N  N  -85.880  93.305   9.890  -0.354   1.489   0.001  H4  EOU  14  
EOU  H5  H5  H  0  1  N  N  N  -90.357  94.435   9.479  -4.396  -0.470  -0.890  H5  EOU  15  
EOU  H6  H6  H  0  1  N  N  N  -89.907  95.429  10.906  -4.396  -0.471   0.890  H6  EOU  16  
EOU  H7  H7  H  0  1  N  N  N  -89.007  95.615   9.362  -5.024   0.937   0.001  H7  EOU  17  
EOU  H8  H8  H  0  1  N  N  N  -85.468  93.759  12.876   0.354  -1.489  -0.001  H8  EOU  18  
#   #
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
EOU  C   O2  SING  N  N   1  
EOU  O2  C4  SING  N  N   2  
EOU  O1  C5  DOUB  N  N   3  
EOU  C2  C4  SING  N  N   4  
EOU  C2  C3  DOUB  N  E   5  
EOU  C4  O   DOUB  N  N   6  
EOU  C5  C3  SING  N  N   7  
EOU  C5  O3  SING  N  N   8  
EOU  O3  C1  SING  N  N   9  
EOU  C1  H1  SING  N  N  10  
EOU  C1  H2  SING  N  N  11  
EOU  C1  H3  SING  N  N  12  
EOU  C2  H4  SING  N  N  13  
EOU  C   H5  SING  N  N  14  
EOU  C   H6  SING  N  N  15  
EOU  C   H7  SING  N  N  16  
EOU  C3  H8  SING  N  N  17  
#   #
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
EOU  InChI             InChI                 1.03   "InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+"  
EOU  InChIKey          InChI                 1.03   LDCRTTXIJACKKU-ONEGZZNKSA-N  
EOU  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)/C=C/C(=O)OC"  
EOU  SMILES            CACTVS                3.385  "COC(=O)C=CC(=O)OC"  
EOU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COC(=O)/C=C/C(=O)OC"  
EOU  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(=O)C=CC(=O)OC"  
#
_pdbx_chem_comp_identifier.comp_id          EOU
_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       "dimethyl (~{E})-but-2-enedioate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EOU  "Create component"  2020-01-17  PDBJ  
EOU  "Initial release"   2020-08-05  RCSB  
##
