data_FYX
# 
_chem_comp.id                                    FYX 
_chem_comp.name                                  4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CARBONITRILE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-01-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        248.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FYX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1V97 
_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 
FYX CPO CPO C 0 1 Y N N 151.787 46.680 35.813 -1.019 0.644  3.601  CPO FYX 1  
FYX CPR CPR C 0 1 Y N N 151.456 46.926 34.465 -1.314 0.578  4.948  CPR FYX 2  
FYX NPS NPS N 0 1 Y N N 152.243 47.778 33.762 -0.514 -0.053 5.786  NPS FYX 3  
FYX CPT CPT C 0 1 Y N N 153.337 48.425 34.225 0.593  -0.646 5.384  CPT FYX 4  
FYX CPQ CPQ C 0 1 Y N N 153.726 48.221 35.568 0.961  -0.633 4.054  CPQ FYX 5  
FYX CPP CPP C 0 1 Y N N 152.928 47.333 36.359 0.145  0.029  3.131  CPP FYX 6  
FYX CPM CPM C 0 1 Y N N 153.260 47.104 37.695 0.502  0.074  1.695  CPM FYX 7  
FYX NPJ NPJ N 0 1 Y N N 152.610 46.296 38.605 -0.334 -0.039 0.686  NPJ FYX 8  
FYX NPN NPN N 0 1 Y N N 154.314 47.639 38.399 1.746  0.244  1.189  NPN FYX 9  
FYX NPL NPL N 0 1 Y N N 154.314 47.218 39.595 1.613  0.221  -0.208 NPL FYX 10 
FYX CPK CPK C 0 1 Y N N 153.262 46.358 39.815 0.335  0.044  -0.467 CPK FYX 11 
FYX CPH CPH C 0 1 Y N N 152.921 45.693 41.001 -0.266 -0.042 -1.821 CPH FYX 12 
FYX CPG CPG C 0 1 Y N N 152.085 44.534 40.987 0.527  0.063  -2.965 CPG FYX 13 
FYX CPI CPI C 0 1 Y N N 153.427 46.198 42.225 -1.641 -0.233 -1.984 CPI FYX 14 
FYX CPF CPF C 0 1 Y N N 153.102 45.548 43.442 -2.165 -0.310 -3.261 CPF FYX 15 
FYX NPE NPE N 0 1 Y N N 152.315 44.462 43.385 -1.391 -0.200 -4.320 NPE FYX 16 
FYX CPD CPD C 0 1 Y N N 151.794 43.927 42.231 -0.079 -0.024 -4.215 CPD FYX 17 
FYX CPB CPB C 0 1 N N N 150.990 42.790 42.318 0.718  0.082  -5.400 CPB FYX 18 
FYX NPC NPC N 0 1 N N N 150.298 41.781 42.413 1.351  0.167  -6.339 NPC FYX 19 
FYX HPO HPO H 0 1 N N N 151.171 45.996 36.422 -1.678 1.163  2.921  HPO FYX 20 
FYX HPR HPR H 0 1 N N N 150.591 46.457 33.966 -2.211 1.049  5.321  HPR FYX 21 
FYX HPT HPT H 0 1 N N N 153.887 49.089 33.537 1.218  -1.151 6.105  HPT FYX 22 
FYX HPQ HPQ H 0 1 N N N 154.612 48.731 35.980 1.869  -1.120 3.732  HPQ FYX 23 
FYX HPN HPN H 0 1 N N N 155.028 48.286 38.065 2.567  0.360  1.693  HPN FYX 24 
FYX HPG HPG H 0 1 N N N 151.678 44.122 40.048 1.593  0.210  -2.881 HPG FYX 25 
FYX HPI HPI H 0 1 N N N 154.071 47.093 42.230 -2.286 -0.320 -1.122 HPI FYX 26 
FYX HPF HPF H 0 1 N N N 153.460 45.885 44.429 -3.227 -0.457 -3.391 HPF FYX 27 
# 
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 
FYX CPO CPR SING Y N 1  
FYX CPO CPP DOUB Y N 2  
FYX CPO HPO SING N N 3  
FYX CPR NPS DOUB Y N 4  
FYX CPR HPR SING N N 5  
FYX NPS CPT SING Y N 6  
FYX CPT CPQ DOUB Y N 7  
FYX CPT HPT SING N N 8  
FYX CPQ CPP SING Y N 9  
FYX CPQ HPQ SING N N 10 
FYX CPP CPM SING N N 11 
FYX CPM NPJ DOUB Y N 12 
FYX CPM NPN SING Y N 13 
FYX NPJ CPK SING Y N 14 
FYX NPN NPL SING Y N 15 
FYX NPN HPN SING N N 16 
FYX NPL CPK DOUB Y N 17 
FYX CPK CPH SING N N 18 
FYX CPH CPG DOUB Y N 19 
FYX CPH CPI SING Y N 20 
FYX CPG CPD SING Y N 21 
FYX CPG HPG SING N N 22 
FYX CPI CPF DOUB Y N 23 
FYX CPI HPI SING N N 24 
FYX CPF NPE SING Y N 25 
FYX CPF HPF SING N N 26 
FYX NPE CPD DOUB Y N 27 
FYX CPD CPB SING N N 28 
FYX CPB NPC TRIP N N 29 
# 
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 
FYX SMILES           ACDLabs              10.04 N#Cc3nccc(c2nc(c1ccncc1)nn2)c3                                                                     
FYX InChI            InChI                1.02b InChI=1/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)/f/h18H 
FYX InChIKey         InChI                1.02b UBVZQGOVTLIHLH-GPQMBLKYCX                                                                          
FYX SMILES_CANONICAL CACTVS               3.341 N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3                                                                  
FYX SMILES           CACTVS               3.341 N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3                                                                  
FYX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N                                                                  
FYX SMILES           "OpenEye OEToolkits" 1.5.0 c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#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 
FYX "SYSTEMATIC NAME" ACDLabs              10.04 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile 
FYX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile 
# 
