data_6OD
# 
_chem_comp.id                                    6OD 
_chem_comp.name                                  "(2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N O3" 
_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                        141.125 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6OD 
_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        4I25 
_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 
6OD O2 O2 O 0 1 N N N -35.307 5.982 38.814 0.961  1.530  -0.190 O2 6OD 1  
6OD C5 C5 C 0 1 N N N -35.081 6.698 39.790 1.824  0.690  -0.036 C5 6OD 2  
6OD O1 O1 O 0 1 N N N -34.471 6.204 40.900 3.108  1.065  0.129  O1 6OD 3  
6OD C4 C4 C 0 1 N N N -35.528 8.028 39.667 1.466  -0.744 -0.023 C4 6OD 4  
6OD N  N  N 0 1 N N N -36.100 8.410 38.541 2.458  -1.703 0.014  N  6OD 5  
6OD C3 C3 C 0 1 N N N -35.534 8.885 40.683 0.157  -1.119 -0.046 C3 6OD 6  
6OD C2 C2 C 0 1 N N N -34.807 8.254 41.785 -0.856 -0.151 0.096  C2 6OD 7  
6OD C1 C1 C 0 1 N N N -34.448 8.838 42.886 -2.163 -0.508 -0.038 C1 6OD 8  
6OD C  C  C 0 1 N N N -33.806 7.784 43.618 -3.175 0.460  0.103  C  6OD 9  
6OD O  O  O 0 1 N N N -33.630 6.711 43.029 -4.341 0.141  -0.017 O  6OD 10 
6OD H1 H1 H 0 1 N N N -34.277 5.283 40.772 3.293  2.014  0.117  H1 6OD 11 
6OD H2 H2 H 0 1 N N N -36.360 9.373 38.609 3.390  -1.436 0.030  H2 6OD 12 
6OD H3 H3 H 0 1 N N N -35.990 9.864 40.693 -0.105 -2.159 -0.173 H3 6OD 13 
6OD H5 H5 H 0 1 N N N -34.547 7.212 41.672 -0.595 0.875  0.311  H5 6OD 14 
6OD H7 H7 H 0 1 N N N -34.596 9.867 43.180 -2.424 -1.533 -0.254 H7 6OD 15 
6OD H9 H9 H 0 1 N N N -33.489 7.922 44.641 -2.914 1.485  0.319  H9 6OD 16 
6OD H4 H4 H 0 1 N N N -35.458 8.291 37.784 2.223  -2.644 0.022  H4 6OD 17 
# 
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 
6OD N  C4 SING N N 1  
6OD O2 C5 DOUB N N 2  
6OD C4 C5 SING N N 3  
6OD C4 C3 DOUB N E 4  
6OD C5 O1 SING N N 5  
6OD C3 C2 SING N N 6  
6OD C2 C1 DOUB N E 7  
6OD C1 C  SING N N 8  
6OD O  C  DOUB N N 9  
6OD O1 H1 SING N N 10 
6OD N  H2 SING N N 11 
6OD C3 H3 SING N N 12 
6OD C2 H5 SING N N 13 
6OD C1 H7 SING N N 14 
6OD C  H9 SING N N 15 
6OD N  H4 SING N N 16 
# 
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 
6OD SMILES           ACDLabs              12.01 "O=C(O)C(=C\C=C\C=O)/N"                                                
6OD InChI            InChI                1.03  "InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1+,5-3+" 
6OD InChIKey         InChI                1.03  QCGTZPZKJPTAEP-NRNIAZNESA-N                                            
6OD SMILES_CANONICAL CACTVS               3.370 "NC(=C/C=C/C=O)/C(O)=O"                                                
6OD SMILES           CACTVS               3.370 "NC(=CC=CC=O)C(O)=O"                                                   
6OD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(=C/C=O)\C=C(/C(=O)O)\N"                                             
6OD SMILES           "OpenEye OEToolkits" 1.7.6 "C(=CC=O)C=C(C(=O)O)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 
6OD "SYSTEMATIC NAME" ACDLabs              12.01 "(2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid"             
6OD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E)-2-azanyl-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 
6OD "Create component" 2012-12-06 RCSB 
6OD "Initial release"  2014-05-21 RCSB 
# 
