data_6HY
# 
_chem_comp.id                                    6HY 
_chem_comp.name                                  "4-oxidanylidene-4-(6-oxidanylidene-1~{H}-pyridin-3-yl)butanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-24 
_chem_comp.pdbx_modified_date                    2016-12-16 
_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                        195.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6HY 
_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        5FGL 
_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 
6HY O3 O1 O 0 1 N N N 14.669 -4.663  -11.111 -5.180 -0.034 0.000  O3 6HY 1  
6HY C8 C1 C 0 1 N N N 14.821 -5.609  -11.843 -3.909 0.400  0.000  C8 6HY 2  
6HY O2 O2 O 0 1 N N N 14.191 -6.652  -11.788 -3.676 1.585  0.001  O2 6HY 3  
6HY C3 C2 C 0 1 N N N 15.790 -5.388  -12.962 -2.775 -0.592 -0.000 C3 6HY 4  
6HY C  C3 C 0 1 N N N 16.765 -6.516  -13.074 -1.441 0.158  -0.000 C  6HY 5  
6HY C1 C4 C 0 1 N N N 16.405 -7.465  -14.186 -0.307 -0.833 -0.001 C1 6HY 6  
6HY O  O3 O 0 1 N N N 15.349 -7.364  -14.747 -0.541 -2.024 -0.001 O  6HY 7  
6HY C2 C5 C 0 1 N N N 17.343 -8.409  -14.569 1.081  -0.360 -0.001 C2 6HY 8  
6HY C5 C6 C 0 1 N N N 18.588 -8.511  -13.971 1.363  1.031  -0.000 C5 6HY 9  
6HY C6 C7 C 0 1 N N N 19.489 -9.454  -14.378 2.658  1.440  -0.000 C6 6HY 10 
6HY C7 C8 C 0 1 N N N 19.126 -10.278 -15.405 3.690  0.481  -0.001 C7 6HY 11 
6HY O1 O4 O 0 1 N N N 19.868 -11.129 -15.811 4.853  0.844  -0.000 O1 6HY 12 
6HY N  N1 N 0 1 N N N 17.908 -10.161 -15.959 3.401  -0.834 -0.001 N  6HY 13 
6HY C4 C9 C 0 1 N N N 17.056 -9.280  -15.574 2.128  -1.265 0.004  C4 6HY 14 
6HY H1 H1 H 0 1 N N N 13.982 -4.855  -10.484 -5.873 0.640  0.001  H1 6HY 15 
6HY H2 H2 H 0 1 N N N 16.343 -4.455  -12.777 -2.839 -1.219 0.889  H2 6HY 16 
6HY H3 H3 H 0 1 N N N 15.232 -5.303  -13.906 -2.839 -1.218 -0.891 H3 6HY 17 
6HY H4 H4 H 0 1 N N N 16.777 -7.070  -12.124 -1.377 0.785  -0.890 H4 6HY 18 
6HY H5 H5 H 0 1 N N N 17.765 -6.103  -13.270 -1.377 0.784  0.890  H5 6HY 19 
6HY H6 H6 H 0 1 N N N 18.851 -7.835  -13.171 0.560  1.753  0.000  H6 6HY 20 
6HY H7 H7 H 0 1 N N N 20.455 -9.545  -13.904 2.896  2.493  0.000  H7 6HY 21 
6HY H9 H9 H 0 1 N N N 16.092 -9.230  -16.058 1.921  -2.325 0.004  H9 6HY 22 
6HY H8 H8 H 0 1 N N N 17.655 -10.784 -16.699 4.124  -1.480 0.003  H8 6HY 23 
# 
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 
6HY N  C4 SING N N 1  
6HY N  C7 SING N N 2  
6HY O1 C7 DOUB N N 3  
6HY C4 C2 DOUB N N 4  
6HY C7 C6 SING N N 5  
6HY O  C1 DOUB N N 6  
6HY C2 C1 SING N N 7  
6HY C2 C5 SING N N 8  
6HY C6 C5 DOUB N N 9  
6HY C1 C  SING N N 10 
6HY C  C3 SING N N 11 
6HY C3 C8 SING N N 12 
6HY C8 O2 DOUB N N 13 
6HY C8 O3 SING N N 14 
6HY O3 H1 SING N N 15 
6HY C3 H2 SING N N 16 
6HY C3 H3 SING N N 17 
6HY C  H4 SING N N 18 
6HY C  H5 SING N N 19 
6HY C5 H6 SING N N 20 
6HY C6 H7 SING N N 21 
6HY C4 H9 SING N N 22 
6HY N  H8 SING N N 23 
# 
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 
6HY InChI            InChI                1.03  "InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)" 
6HY InChIKey         InChI                1.03  OMAJIMAYOJBLJF-UHFFFAOYSA-N                                                             
6HY SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCC(=O)C1=CNC(=O)C=C1"                                                           
6HY SMILES           CACTVS               3.385 "OC(=O)CCC(=O)C1=CNC(=O)C=C1"                                                           
6HY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1=CC(=O)NC=C1C(=O)CCC(=O)O"                                                           
6HY SMILES           "OpenEye OEToolkits" 2.0.4 "C1=CC(=O)NC=C1C(=O)CCC(=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 
6HY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-oxidanylidene-4-(6-oxidanylidene-1~{H}-pyridin-3-yl)butanoic 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 
6HY "Create component" 2015-12-24 RCSB 
6HY "Initial release"  2016-12-21 RCSB 
# 
