data_8UY
# 
_chem_comp.id                                    8UY 
_chem_comp.name                                  "4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-06 
_chem_comp.pdbx_modified_date                    2017-06-16 
_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                        220.229 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8UY 
_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        5V1B 
_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 
8UY N1  N1  N 0 1 N N N 16.056 26.189 -7.758 5.825  -0.466 0.041  N1  8UY 1  
8UY C4  C1  C 0 1 Y N N 13.986 26.618 -4.957 2.693  0.721  1.000  C4  8UY 2  
8UY C5  C2  C 0 1 Y N N 13.401 26.358 -3.731 1.342  0.949  0.974  C5  8UY 3  
8UY C6  C3  C 0 1 Y N N 13.772 25.195 -3.021 0.562  0.414  -0.056 C6  8UY 4  
8UY C7  C4  C 0 1 Y N N 14.732 24.313 -3.558 1.162  -0.352 -1.060 C7  8UY 5  
8UY C8  C5  C 0 1 Y N N 15.321 24.581 -4.773 2.513  -0.579 -1.035 C8  8UY 6  
8UY C10 C6  C 0 1 Y N N 11.810 24.839 -1.498 -1.372 1.938  -0.259 C10 8UY 7  
8UY C13 C7  C 0 1 Y N N 13.566 24.224 0.581  -3.113 -0.177 0.030  C13 8UY 8  
8UY C15 C8  C 0 1 Y N N 15.745 24.158 0.668  -2.782 -2.302 0.314  C15 8UY 9  
8UY C2  C9  C 0 1 N N N 15.571 25.982 -6.753 4.705  -0.278 0.020  C2  8UY 10 
8UY C3  C10 C 0 1 Y N N 14.953 25.734 -5.487 3.293  -0.041 -0.007 C3  8UY 11 
8UY C9  C11 C 0 1 Y N N 13.186 24.863 -1.703 -0.893 0.659  -0.084 C9  8UY 12 
8UY C11 C12 C 0 1 Y N N 11.315 24.503 -0.225 -2.750 2.170  -0.286 C11 8UY 13 
8UY C12 C13 C 0 1 Y N N 12.167 24.194 0.805  -3.615 1.125  -0.143 C12 8UY 14 
8UY N14 N2  N 0 1 Y N N 14.624 23.986 1.358  -3.702 -1.357 0.191  N14 8UY 15 
8UY N16 N3  N 0 1 Y N N 15.449 24.507 -0.558 -1.586 -1.764 0.255  N16 8UY 16 
8UY N17 N4  N 0 1 Y N N 14.046 24.561 -0.662 -1.763 -0.386 0.064  N17 8UY 17 
8UY H1  H1  H 0 1 N N N 13.703 27.500 -5.512 3.295  1.135  1.796  H1  8UY 18 
8UY H2  H2  H 0 1 N N N 12.668 27.037 -3.321 0.878  1.541  1.749  H2  8UY 19 
8UY H3  H3  H 0 1 N N N 15.007 23.422 -3.013 0.559  -0.765 -1.856 H3  8UY 20 
8UY H4  H4  H 0 1 N N N 16.063 23.908 -5.176 2.976  -1.171 -1.810 H4  8UY 21 
8UY H5  H5  H 0 1 N N N 11.132 25.075 -2.305 -0.683 2.762  -0.371 H5  8UY 22 
8UY H6  H6  H 0 1 N N N 16.744 24.030 1.057  -2.985 -3.353 0.456  H6  8UY 23 
8UY H7  H7  H 0 1 N N N 10.248 24.488 -0.056 -3.128 3.172  -0.418 H7  8UY 24 
8UY H8  H8  H 0 1 N N N 11.776 23.931 1.776  -4.681 1.297  -0.171 H8  8UY 25 
# 
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 
8UY N1  C2  TRIP N N 1  
8UY C2  C3  SING N N 2  
8UY C3  C4  DOUB Y N 3  
8UY C3  C8  SING Y N 4  
8UY C4  C5  SING Y N 5  
8UY C8  C7  DOUB Y N 6  
8UY C5  C6  DOUB Y N 7  
8UY C7  C6  SING Y N 8  
8UY C6  C9  SING N N 9  
8UY C9  C10 DOUB Y N 10 
8UY C9  N17 SING Y N 11 
8UY C10 C11 SING Y N 12 
8UY N17 N16 SING Y N 13 
8UY N17 C13 SING Y N 14 
8UY N16 C15 DOUB Y N 15 
8UY C11 C12 DOUB Y N 16 
8UY C13 C12 SING Y N 17 
8UY C13 N14 DOUB Y N 18 
8UY C15 N14 SING Y N 19 
8UY C4  H1  SING N N 20 
8UY C5  H2  SING N N 21 
8UY C7  H3  SING N N 22 
8UY C8  H4  SING N N 23 
8UY C10 H5  SING N N 24 
8UY C15 H6  SING N N 25 
8UY C11 H7  SING N N 26 
8UY C12 H8  SING N N 27 
# 
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 
8UY SMILES           ACDLabs              12.01 "N#Cc3ccc(c2cccc1ncnn12)cc3"                                                   
8UY InChI            InChI                1.03  "InChI=1S/C13H8N4/c14-8-10-4-6-11(7-5-10)12-2-1-3-13-15-9-16-17(12)13/h1-7,9H" 
8UY InChIKey         InChI                1.03  DEYMFBHALUHGST-UHFFFAOYSA-N                                                    
8UY SMILES_CANONICAL CACTVS               3.385 "N#Cc1ccc(cc1)c2cccc3ncnn23"                                                   
8UY SMILES           CACTVS               3.385 "N#Cc1ccc(cc1)c2cccc3ncnn23"                                                   
8UY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(n2c(c1)ncn2)c3ccc(cc3)C#N"                                               
8UY SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(n2c(c1)ncn2)c3ccc(cc3)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 
8UY "SYSTEMATIC NAME" ACDLabs              12.01 "4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile"        
8UY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8UY "Create component" 2017-03-06 RCSB 
8UY "Initial release"  2017-06-21 RCSB 
# 
