data_M3P
# 
_chem_comp.id                                    M3P 
_chem_comp.name                                  "(2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-10 
_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                        156.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M3P 
_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        3HQ0 
_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 
M3P C1  C1  C 0 1 N N N -14.833 -39.617 27.884 -1.804 0.747  0.000  C1  M3P 1  
M3P C2  C2  C 0 1 N N N -13.633 -40.797 28.115 -2.052 -0.706 -0.067 C2  M3P 2  
M3P C3  C3  C 0 1 N N N -15.610 -39.174 32.840 2.915  -0.109 0.034  C3  M3P 3  
M3P C4  C4  C 0 1 N N N -15.380 -38.811 31.179 1.829  0.785  -0.063 C4  M3P 4  
M3P C5  C5  C 0 1 N N N -15.971 -39.574 30.338 0.557  0.326  0.076  C5  M3P 5  
M3P C6  C6  C 0 1 N N N -15.739 -39.142 28.691 -0.531 1.221  -0.021 C6  M3P 6  
M3P C   C   C 0 1 N N N -16.994 -38.938 33.481 4.325  0.399  -0.120 C   M3P 7  
M3P O1  O1  O 0 1 N N N -14.796 -39.121 26.570 -2.846 1.609  0.078  O1  M3P 8  
M3P O2  O2  O 0 1 N N N -12.808 -41.096 26.999 -3.302 -1.185 0.091  O2  M3P 9  
M3P O3  O3  O 0 1 N N N -13.490 -41.382 29.161 -1.130 -1.472 -0.266 O3  M3P 10 
M3P O4  O4  O 0 1 N N N -14.676 -39.579 33.496 2.714  -1.288 0.243  O4  M3P 11 
M3P H4  H4  H 0 1 N N N -14.768 -37.981 30.859 2.008  1.833  -0.248 H4  M3P 12 
M3P H5  H5  H 0 1 N N N -16.568 -40.422 30.640 0.378  -0.723 0.262  H5  M3P 13 
M3P H6  H6  H 0 1 N N N -16.412 -38.402 28.284 -0.350 2.282  -0.112 H6  M3P 14 
M3P H   H   H 0 1 N N N -16.887 -38.882 34.574 4.306  1.474  -0.300 H   M3P 15 
M3P HA  HA  H 0 1 N N N -17.416 -37.994 33.105 4.887  0.193  0.791  HA  M3P 16 
M3P HB  HB  H 0 1 N N N -17.665 -39.770 33.220 4.802  -0.102 -0.962 HB  M3P 17 
M3P HO1 HO1 H 0 1 N N N -14.788 -38.171 26.590 -2.584 2.539  0.118  HO1 M3P 18 
M3P HO2 HO2 H 0 1 N N N -12.192 -41.779 27.234 -3.415 -2.144 0.039  HO2 M3P 19 
# 
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 
M3P C1 C2  SING N N 1  
M3P C1 C6  DOUB N E 2  
M3P C1 O1  SING N N 3  
M3P C2 O2  SING N N 4  
M3P C2 O3  DOUB N N 5  
M3P C3 C4  SING N N 6  
M3P C3 C   SING N N 7  
M3P C3 O4  DOUB N N 8  
M3P C4 C5  DOUB N E 9  
M3P C5 C6  SING N N 10 
M3P C4 H4  SING N N 11 
M3P C5 H5  SING N N 12 
M3P C6 H6  SING N N 13 
M3P C  H   SING N N 14 
M3P C  HA  SING N N 15 
M3P C  HB  SING N N 16 
M3P O1 HO1 SING N N 17 
M3P O2 HO2 SING N N 18 
# 
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 
M3P SMILES           ACDLabs              10.04 "O=C(\C=C\C=C(\O)C(=O)O)C"                                                  
M3P SMILES_CANONICAL CACTVS               3.341 "CC(=O)\C=C\C=C(O)/C(O)=O"                                                  
M3P SMILES           CACTVS               3.341 "CC(=O)C=CC=C(O)C(O)=O"                                                     
M3P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)\C=C\C=C(/C(=O)O)\O"                                                 
M3P SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)C=CC=C(C(=O)O)O"                                                     
M3P InChI            InChI                1.03  "InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b3-2+,6-4+" 
M3P InChIKey         InChI                1.03  HVZGWILTESYJSP-WJPDYIDTSA-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 
M3P "SYSTEMATIC NAME" ACDLabs              10.04 "(2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid"  
M3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2E,4E)-2-hydroxy-6-oxo-hepta-2,4-dienoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
M3P "Create component"  2009-06-10 PDBJ 
M3P "Modify descriptor" 2011-06-04 RCSB 
# 
