data_T8N
# 
_chem_comp.id                                    T8N 
_chem_comp.name                                  "(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-10 
_chem_comp.pdbx_modified_date                    2009-02-27 
_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                        188.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T8N 
_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        3G5T 
_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 
T8N OG1  OG1  O 0 1 N N N 32.987 49.763 5.468  -1.272 0.334  1.121  OG1  T8N 1  
T8N CGC  CGC  C 0 1 N N N 32.017 50.203 6.095  -1.493 0.226  -0.062 CGC  T8N 2  
T8N OG2  OG2  O 0 1 N N N 31.085 49.364 6.515  -2.755 0.089  -0.499 OG2  T8N 3  
T8N C16  C16  C 0 1 N N N 31.206 47.985 6.184  -3.803 0.081  0.505  C16  T8N 4  
T8N CG   CG   C 0 1 N N N 31.794 51.599 6.494  -0.352 0.249  -1.047 CG   T8N 5  
T8N CB   CB   C 0 1 N N N 31.478 51.694 7.953  0.948  0.417  -0.306 CB   T8N 6  
T8N C2C  C2C  C 0 1 N N N 32.397 51.002 8.883  1.456  1.770  -0.004 C2C  T8N 7  
T8N OB2  OB2  O 0 1 N N N 31.944 50.472 9.916  0.757  2.854  -0.392 OB2  T8N 8  
T8N OB1  OB1  O 0 1 N N N 33.621 50.935 8.559  2.505  1.906  0.594  OB1  T8N 9  
T8N CA   CA   C 0 1 N N N 30.379 52.241 8.491  1.646  -0.663 0.081  CA   T8N 10 
T8N C1C  C1C  C 0 1 N N N 29.345 53.047 7.827  1.047  -2.007 -0.034 C1C  T8N 11 
T8N OA1  OA1  O 0 1 N N N 29.719 53.981 7.051  -0.113 -2.128 -0.373 OA1  T8N 12 
T8N OA2  OA2  O 0 1 N N N 28.182 52.790 8.088  1.788  -3.100 0.238  OA2  T8N 13 
T8N H16  H16  H 0 1 N N N 31.237 47.871 5.090  -4.771 -0.035 0.019  H16  T8N 14 
T8N H16A H16A H 0 0 N N N 32.132 47.583 6.621  -3.640 -0.748 1.193  H16A T8N 15 
T8N H16B H16B H 0 0 N N N 30.342 47.435 6.585  -3.784 1.021  1.058  H16B T8N 16 
T8N HG   HG   H 0 1 N N N 32.704 52.180 6.286  -0.335 -0.687 -1.605 HG   T8N 17 
T8N HGA  HGA  H 0 1 N N N 30.942 51.996 5.923  -0.487 1.081  -1.739 HGA  T8N 18 
T8N HOB2 HOB2 H 0 0 N N N 32.647 50.036 10.383 1.129  3.719  -0.172 HOB2 T8N 19 
T8N HA   HA   H 0 1 N N N 30.235 52.067 9.547  2.645  -0.549 0.475  HA   T8N 20 
T8N HOA2 HOA2 H 0 0 N N N 27.612 53.392 7.624  1.352  -3.959 0.149  HOA2 T8N 21 
# 
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 
T8N OG1 CGC  DOUB N N 1  
T8N CGC CG   SING N N 2  
T8N CGC OG2  SING N N 3  
T8N C16 OG2  SING N N 4  
T8N C16 H16  SING N N 5  
T8N C16 H16A SING N N 6  
T8N C16 H16B SING N N 7  
T8N CG  CB   SING N N 8  
T8N CG  HG   SING N N 9  
T8N CG  HGA  SING N N 10 
T8N CB  CA   DOUB N E 11 
T8N CB  C2C  SING N N 12 
T8N OB1 C2C  DOUB N N 13 
T8N C2C OB2  SING N N 14 
T8N OB2 HOB2 SING N N 15 
T8N C1C CA   SING N N 16 
T8N CA  HA   SING N N 17 
T8N OA1 C1C  DOUB N N 18 
T8N C1C OA2  SING N N 19 
T8N OA2 HOA2 SING N N 20 
# 
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 
T8N SMILES           ACDLabs              10.04 O=C(O)/C(=C/C(=O)O)CC(=O)OC                                                               
T8N InChI            InChI                1.02b InChI=1/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+/f/h8,11H 
T8N InChIKey         InChI                1.02b MRNZYUAGJLJQAM-NWDLUIEUDR                                                                 
T8N SMILES_CANONICAL CACTVS               3.341 COC(=O)C\C(=C/C(O)=O)C(O)=O                                                               
T8N SMILES           CACTVS               3.341 COC(=O)CC(=CC(O)=O)C(O)=O                                                                 
T8N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)C/C(=C\C(=O)O)/C(=O)O                                                              
T8N SMILES           "OpenEye OEToolkits" 1.5.0 COC(=O)CC(=CC(=O)O)C(=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 
T8N "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid" 
T8N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-2-(2-methoxy-2-oxo-ethyl)but-2-enedioic acid" 
# 
