data_6OH
# 
_chem_comp.id                                    6OH 
_chem_comp.name                                  "(2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-06 
_chem_comp.pdbx_modified_date                    2014-05-16 
_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                        142.109 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6OH 
_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        4I2R 
_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 
6OH CA6 CA6 C 0 1 N N N -35.123 -14.396 3.553 -3.191 -0.458 -0.098 CA6 6OH 1  
6OH OA4 OA4 O 0 1 N N N -34.921 -13.289 4.072 -4.356 -0.138 0.033  OA4 6OH 2  
6OH CA5 CA5 C 0 1 N N N -35.942 -15.355 4.277 -2.175 0.509  0.040  CA5 6OH 3  
6OH CA4 CA4 C 0 1 N N N -36.343 -14.691 5.324 -0.871 0.151  -0.107 CA4 6OH 4  
6OH CA3 CA3 C 0 1 N N N -37.112 -15.210 6.370 0.147  1.119  0.032  CA3 6OH 5  
6OH CA2 CA2 C 0 1 N N N -37.188 -14.438 7.438 1.451  0.740  0.017  CA2 6OH 6  
6OH OA3 OA3 O 0 1 N N N -37.884 -14.867 8.462 2.428  1.677  -0.011 OA3 6OH 7  
6OH CA1 CA1 C 0 1 N N N -36.630 -13.122 7.384 1.804  -0.694 0.031  CA1 6OH 8  
6OH OA2 OA2 O 0 1 N N N -36.924 -12.398 8.277 3.091  -1.073 -0.092 OA2 6OH 9  
6OH OA1 OA1 O 0 1 N N N -35.895 -12.637 6.319 0.933  -1.532 0.153  OA1 6OH 10 
6OH H1  H1  H 0 1 N N N -34.702 -14.642 2.589 -2.934 -1.484 -0.316 H1  6OH 11 
6OH H2  H2  H 0 1 N N N -36.165 -16.377 4.010 -2.431 1.534  0.263  H2  6OH 12 
6OH H4  H4  H 0 1 N N N -36.057 -13.652 5.389 -0.615 -0.874 -0.329 H4  6OH 13 
6OH H6  H6  H 0 1 N N N -37.606 -16.169 6.309 -0.112 2.161  0.149  H6  6OH 14 
6OH H9  H9  H 0 1 N N N -37.857 -14.220 9.157 3.324  1.312  -0.019 H9  6OH 15 
6OH H10 H10 H 0 1 N N N -36.581 -11.529 8.107 3.273  -2.022 -0.077 H10 6OH 16 
# 
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 
6OH CA6 OA4 DOUB N N 1  
6OH CA6 CA5 SING N N 2  
6OH CA5 CA4 DOUB N E 3  
6OH CA4 CA3 SING N N 4  
6OH OA1 CA1 DOUB N N 5  
6OH CA3 CA2 DOUB N E 6  
6OH CA1 CA2 SING N N 7  
6OH CA1 OA2 SING N N 8  
6OH CA2 OA3 SING N N 9  
6OH CA6 H1  SING N N 10 
6OH CA5 H2  SING N N 11 
6OH CA4 H4  SING N N 12 
6OH CA3 H6  SING N N 13 
6OH OA3 H9  SING N N 14 
6OH OA2 H10 SING N N 15 
# 
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 
6OH SMILES           ACDLabs              12.01 "O=C(O)C(/O)=C\C=C\C=O"                                             
6OH InChI            InChI                1.03  "InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3+" 
6OH InChIKey         InChI                1.03  KGLCZTRXNNGESL-NRNIAZNESA-N                                         
6OH SMILES_CANONICAL CACTVS               3.370 "OC(=O)C(\O)=C/C=C/C=O"                                             
6OH SMILES           CACTVS               3.370 "OC(=O)C(O)=CC=CC=O"                                                
6OH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(=C/C=O)\C=C(/C(=O)O)\O"                                          
6OH SMILES           "OpenEye OEToolkits" 1.7.6 "C(=CC=O)C=C(C(=O)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 
6OH "SYSTEMATIC NAME" ACDLabs              12.01 "(2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid"             
6OH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E)-2-oxidanyl-6-oxidanylidene-hexa-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 
6OH "Create component" 2012-12-06 RCSB 
6OH "Initial release"  2014-05-21 RCSB 
#