data_FYO
# 
_chem_comp.id                                    FYO 
_chem_comp.name                                  "4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-08-23 
_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                        296.241 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FYO 
_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        3AM9 
_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 
FYO NAA  NAA  N 0 1 N N N -67.387 25.969 -33.340 6.660  1.968  -0.020 NAA  FYO 1  
FYO OAB  OAB  O 0 1 N N N -71.099 26.290 -45.603 -5.872 1.772  -0.003 OAB  FYO 2  
FYO OAC  OAC  O 0 1 N N N -68.731 22.294 -45.268 -5.019 -2.566 -0.010 OAC  FYO 3  
FYO OAD  OAD  O 0 1 N N N -71.641 28.185 -35.604 4.035  -3.047 0.001  OAD  FYO 4  
FYO CAE  CAE  C 0 1 N N N -67.274 25.874 -34.464 5.771  1.261  -0.012 CAE  FYO 5  
FYO CAF  CAF  C 0 1 N N N -70.225 25.735 -43.417 -3.628 1.251  0.005  CAF  FYO 6  
FYO CAG  CAG  C 0 1 N N N -68.989 23.652 -43.264 -3.116 -1.153 0.002  CAG  FYO 7  
FYO CAH  CAH  C 0 1 N N N -70.552 26.893 -37.350 2.503  -1.365 0.005  CAH  FYO 8  
FYO CAI  CAI  C 0 1 N N N -68.406 25.806 -36.869 3.384  0.879  -0.001 CAI  FYO 9  
FYO NAJ  NAJ  N 0 1 Y N N -68.381 24.144 -40.572 -0.725 1.906  0.009  NAJ  FYO 10 
FYO NAK  NAK  N 0 1 N N N -69.903 24.326 -45.358 -5.460 -0.388 -0.013 NAK  FYO 11 
FYO NAL  NAL  N 0 1 N N N -69.588 27.141 -35.118 4.859  -0.984 0.006  NAL  FYO 12 
FYO NAM  NAM  N 0 1 Y N N -69.833 25.822 -40.268 -0.226 -0.195 0.007  NAM  FYO 13 
FYO NAN  NAN  N 0 1 Y N N -68.378 24.526 -39.215 0.560  1.809  0.011  NAN  FYO 14 
FYO CAO  CAO  C 0 1 N N N -70.409 25.451 -44.785 -5.041 0.884  -0.004 CAO  FYO 15 
FYO CAP  CAP  C 0 1 N N N -69.206 23.416 -44.632 -4.604 -1.427 -0.001 CAP  FYO 16 
FYO CAQ  CAQ  C 0 1 N N N -70.576 27.404 -36.026 3.825  -1.845 0.004  CAQ  FYO 17 
FYO CAR  CAR  C 0 1 N N N -68.359 26.386 -35.530 4.649  0.371  -0.002 CAR  FYO 18 
FYO CAS  CAS  C 0 1 N N N -69.497 24.816 -42.659 -2.670 0.294  0.005  CAS  FYO 19 
FYO CAT  CAT  C 0 1 N N N -69.465 26.118 -37.731 2.278  0.001  0.003  CAT  FYO 20 
FYO CAU  CAU  C 0 1 Y N N -69.255 24.976 -41.194 -1.245 0.648  0.007  CAU  FYO 21 
FYO CAV  CAV  C 0 1 Y N N -69.285 25.531 -39.065 0.895  0.535  0.004  CAV  FYO 22 
FYO HAF  HAF  H 0 1 N N N -70.632 26.631 -42.971 -3.344 2.293  0.007  HAF  FYO 23 
FYO HAG  HAG  H 0 1 N N N -69.450 22.807 -42.732 -2.690 -1.635 0.881  HAG  FYO 24 
FYO HAGA HAGA H 0 0 N N N -67.898 23.691 -43.131 -2.688 -1.632 -0.878 HAGA FYO 25 
FYO HAH  HAH  H 0 1 N N N -71.356 27.101 -38.041 1.672  -2.055 0.004  HAH  FYO 26 
FYO HAI  HAI  H 0 1 N N N -67.624 25.136 -37.195 3.228  1.948  -0.006 HAI  FYO 27 
FYO HNAK HNAK H 0 0 N N N -70.048 24.166 -46.335 -6.414 -0.567 -0.018 HNAK FYO 28 
FYO HNAL HNAL H 0 0 N N N -69.685 27.454 -34.173 5.766  -1.327 0.006  HNAL FYO 29 
FYO HNAJ HNAJ H 0 0 N N N -67.848 23.409 -40.991 -1.233 2.732  0.013  HNAJ FYO 30 
# 
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 
FYO CAE NAA  TRIP N N 1  
FYO OAB CAO  DOUB N N 2  
FYO OAC CAP  DOUB N N 3  
FYO CAQ OAD  DOUB N N 4  
FYO CAR CAE  SING N N 5  
FYO CAO CAF  SING N N 6  
FYO CAF CAS  DOUB N N 7  
FYO CAF HAF  SING N N 8  
FYO CAP CAG  SING N N 9  
FYO CAG CAS  SING N N 10 
FYO CAG HAG  SING N N 11 
FYO CAG HAGA SING N N 12 
FYO CAT CAH  DOUB N N 13 
FYO CAH CAQ  SING N N 14 
FYO CAH HAH  SING N N 15 
FYO CAT CAI  SING N N 16 
FYO CAI CAR  DOUB N N 17 
FYO CAI HAI  SING N N 18 
FYO CAU NAJ  SING Y N 19 
FYO NAJ NAN  SING Y N 20 
FYO NAK CAO  SING N N 21 
FYO NAK CAP  SING N N 22 
FYO NAK HNAK SING N N 23 
FYO CAQ NAL  SING N N 24 
FYO CAR NAL  SING N N 25 
FYO NAL HNAL SING N N 26 
FYO CAU NAM  DOUB Y N 27 
FYO NAM CAV  SING Y N 28 
FYO NAN CAV  DOUB Y N 29 
FYO CAS CAU  SING N N 30 
FYO CAV CAT  SING N N 31 
FYO NAJ HNAJ SING N N 32 
# 
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 
FYO SMILES           ACDLabs              12.01 "O=C3C=C(c1nc(nn1)C=2C=C(C#N)NC(=O)C=2)CC(=O)N3"                                                                                  
FYO SMILES_CANONICAL CACTVS               3.370 "O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N"                                                                                
FYO SMILES           CACTVS               3.370 "O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N"                                                                                
FYO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N"                                                                                
FYO SMILES           "OpenEye OEToolkits" 1.7.0 "C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N"                                                                                
FYO InChI            InChI                1.03  "InChI=1S/C13H8N6O3/c14-5-8-1-6(2-9(20)15-8)12-17-13(19-18-12)7-3-10(21)16-11(22)4-7/h1-3H,4H2,(H,15,20)(H,16,21,22)(H,17,18,19)" 
FYO InChIKey         InChI                1.03  YUNURAZDMHEFGV-UHFFFAOYSA-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 
FYO "SYSTEMATIC NAME" ACDLabs              12.01 "4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile" 
FYO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[5-(2,6-dioxo-3H-pyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1H-pyridine-2-carbonitrile"                        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FYO "Create component"     2010-08-23 PDBJ 
FYO "Modify aromatic_flag" 2011-06-04 RCSB 
FYO "Modify descriptor"    2011-06-04 RCSB 
# 
