data_TOM
# 
_chem_comp.id                                    TOM 
_chem_comp.name                                  "4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        206.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TOM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
TOM O8   O8   O 0 1 N N N 27.932 36.304 27.501 6.098  -3.464 4.236  O8   TOM 1  
TOM C9   C9   C 0 1 N N N 27.421 37.412 27.621 5.793  -3.882 3.130  C9   TOM 2  
TOM C10  C10  C 0 1 N N N 27.276 38.362 26.548 6.548  -5.060 2.556  C10  TOM 3  
TOM O11  O11  O 0 1 N N N 28.330 38.956 26.216 7.486  -5.466 3.425  O11  TOM 4  
TOM O10  O10  O 0 1 N N N 26.143 38.606 26.085 6.313  -5.538 1.464  O10  TOM 5  
TOM C8   C8   C 0 1 N N N 26.960 37.962 28.935 4.707  -3.321 2.288  C8   TOM 6  
TOM C7   C7   C 0 1 N N N 27.041 37.352 30.095 3.972  -2.279 2.732  C7   TOM 7  
TOM C1   C1   C 0 1 Y N N 26.504 35.963 30.376 2.878  -1.652 2.002  C1   TOM 8  
TOM C6   C6   C 0 1 Y N N 27.331 35.164 31.140 2.921  -1.631 0.608  C6   TOM 9  
TOM C5   C5   C 0 1 Y N N 26.942 33.861 31.433 1.885  -1.036 -0.112 C5   TOM 10 
TOM C4   C4   C 0 1 Y N N 25.680 33.419 31.000 0.807  -0.463 0.561  C4   TOM 11 
TOM C3   C3   C 0 1 Y N N 24.839 34.213 30.249 0.764  -0.484 1.955  C3   TOM 12 
TOM C2   C2   C 0 1 Y N N 25.277 35.516 29.949 1.800  -1.079 2.676  C2   TOM 13 
TOM O2   O2   O 0 1 N N N 24.523 36.390 29.244 1.733  -1.085 4.038  O2   TOM 14 
TOM C11  C11  C 0 1 N N N 23.169 35.957 29.093 1.088  -2.201 4.648  C11  TOM 15 
TOM HO11 HO11 H 0 0 N N N 28.130 39.615 25.562 8.000  -6.229 3.086  HO11 TOM 16 
TOM H8   H8   H 0 1 N N N 26.522 38.949 28.928 4.522  -3.782 1.325  H8   TOM 17 
TOM H7   H7   H 0 1 N N N 27.524 37.877 30.906 4.187  -1.866 3.723  H7   TOM 18 
TOM H6   H6   H 0 1 N N N 28.272 35.547 31.507 3.755  -2.073 0.068  H6   TOM 19 
TOM H5   H5   H 0 1 N N N 27.597 33.202 31.983 1.918  -1.020 -1.198 H5   TOM 20 
TOM H4   H4   H 0 1 N N N 25.358 32.423 31.265 0.000  -0.000 -0.000 H4   TOM 21 
TOM H3   H3   H 0 1 N N N 23.882 33.849 29.905 -0.080 -0.036 2.473  H3   TOM 22 
TOM H111 1H11 H 0 0 N N N 22.706 35.846 30.085 1.786  -3.039 4.707  H111 TOM 23 
TOM H112 2H11 H 0 0 N N N 22.609 36.702 28.509 0.212  -2.483 4.059  H112 TOM 24 
TOM H113 3H11 H 0 0 N N N 23.150 34.990 28.569 0.772  -1.921 5.656  H113 TOM 25 
# 
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 
TOM O8  C9   DOUB N N 1  
TOM C9  C10  SING N N 2  
TOM C9  C8   SING N N 3  
TOM C10 O10  DOUB N N 4  
TOM C10 O11  SING N N 5  
TOM O11 HO11 SING N N 6  
TOM C8  C7   DOUB N N 7  
TOM C8  H8   SING N N 8  
TOM C7  C1   SING N N 9  
TOM C7  H7   SING N N 10 
TOM C1  C2   SING Y N 11 
TOM C1  C6   DOUB Y N 12 
TOM C6  C5   SING Y N 13 
TOM C6  H6   SING N N 14 
TOM C5  C4   DOUB Y N 15 
TOM C5  H5   SING N N 16 
TOM C4  C3   SING Y N 17 
TOM C4  H4   SING N N 18 
TOM C3  C2   DOUB Y N 19 
TOM C3  H3   SING N N 20 
TOM C2  O2   SING N N 21 
TOM O2  C11  SING N N 22 
TOM C11 H111 SING N N 23 
TOM C11 H112 SING N N 24 
TOM C11 H113 SING N N 25 
# 
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 
TOM SMILES           ACDLabs              10.04 O=C(O)C(=O)/C=C\c1ccccc1OC                                                                
TOM InChI            InChI                1.02b InChI=1/C11H10O4/c1-15-10-5-3-2-4-8(10)6-7-9(12)11(13)14/h2-7H,1H3,(H,13,14)/b7-6-/f/h13H 
TOM InChIKey         InChI                1.02b QGTBUESLYPYXRT-PXGVPJLCDR                                                                 
TOM SMILES_CANONICAL CACTVS               3.341 COc1ccccc1\C=C/C(=O)C(O)=O                                                                
TOM SMILES           CACTVS               3.341 COc1ccccc1C=CC(=O)C(O)=O                                                                  
TOM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccccc1C=CC(=O)C(=O)O                                                                  
TOM SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccccc1C=CC(=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 
TOM "SYSTEMATIC NAME" ACDLabs              10.04 "(3Z)-4-(2-methoxyphenyl)-2-oxobut-3-enoic acid" 
TOM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-methoxyphenyl)-2-oxo-but-3-enoic acid"     
# 
