data_J8Y
#

_chem_comp.id                                   J8Y
_chem_comp.name                                 "2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H9 F3 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-23
_chem_comp.pdbx_modified_date                   2019-03-29
_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                       350.255
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J8Y
_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       6M93
_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
J8Y  C14  C1   C  0  1  Y  N  N   8.856  -0.496  19.016  -4.589   1.700   0.100  C14  J8Y   1  
J8Y  C11  C2   C  0  1  Y  N  N   8.892  -1.585  16.366  -1.943   0.898   0.344  C11  J8Y   2  
J8Y  C12  C3   C  0  1  Y  N  N   9.575  -0.398  16.677  -2.273   2.248   0.364  C12  J8Y   3  
J8Y  C13  C4   C  0  1  Y  N  N   9.550   0.127  17.970  -3.592   2.643   0.242  C13  J8Y   4  
J8Y  C02  C5   C  0  1  N  N  N   8.488  -4.112  12.602   2.043  -0.611   0.159  C02  J8Y   5  
J8Y  C04  C6   C  0  1  N  N  N   8.752  -4.664  10.330   4.344  -0.179  -0.054  C04  J8Y   6  
J8Y  C05  C7   C  0  1  N  N  N   9.401  -3.455  10.102   4.120   1.138  -0.298  C05  J8Y   7  
J8Y  C06  C8   C  0  1  N  N  N   9.589  -2.550  11.173   2.816   1.634  -0.315  C06  J8Y   8  
J8Y  C07  C9   C  0  1  N  N  N   9.158  -2.785  12.474   1.758   0.758  -0.085  C07  J8Y   9  
J8Y  C08  C10  C  0  1  N  N  N   9.296  -1.930  13.697   0.369   1.243  -0.095  C08  J8Y  10  
J8Y  C15  C11  C  0  1  Y  N  N   8.144  -1.690  18.818  -4.269   0.342   0.085  C15  J8Y  11  
J8Y  C16  C12  C  0  1  Y  N  N   8.218  -2.157  17.487  -2.939  -0.057   0.208  C16  J8Y  12  
J8Y  C17  C13  C  0  1  Y  N  N   7.380  -2.405  19.913  -5.338  -0.672  -0.060  C17  J8Y  13  
J8Y  C22  C14  C  0  1  N  N  N   8.544  -5.651   9.223   5.760  -0.696  -0.033  C22  J8Y  14  
J8Y  F23  F1   F  0  1  N  N  N   8.322  -5.170   8.003   5.911  -1.680  -1.015  F23  J8Y  15  
J8Y  F24  F2   F  0  1  N  N  N   7.406  -6.467   9.378   6.645   0.357  -0.287  F24  J8Y  16  
J8Y  F25  F3   F  0  1  N  N  N   9.479  -6.583   9.071   6.037  -1.244   1.224  F25  J8Y  17  
J8Y  N03  N1   N  0  1  N  N  N   8.321  -4.984  11.476   3.320  -1.036   0.170  N03  J8Y  18  
J8Y  N10  N2   N  0  1  N  N  N   8.873  -2.208  15.036  -0.607   0.503   0.467  N10  J8Y  19  
J8Y  N18  N3   N  0  1  Y  N  N   6.221  -1.924  20.529  -6.665  -0.430  -0.193  N18  J8Y  20  
J8Y  N19  N4   N  0  1  Y  N  N   5.838  -2.834  21.426  -7.262  -1.698  -0.296  N19  J8Y  21  
J8Y  N20  N5   N  0  1  Y  N  N   6.696  -3.881  21.405  -6.312  -2.566  -0.223  N20  J8Y  22  
J8Y  N21  N6   N  0  1  Y  N  N   7.641  -3.663  20.499  -5.178  -1.978  -0.091  N21  J8Y  23  
J8Y  O01  O1   O  0  1  N  N  N   8.015  -4.583  13.618   1.135  -1.397   0.363  O01  J8Y  24  
J8Y  O09  O2   O  0  1  N  N  N   9.856  -0.834  13.578   0.102   2.311  -0.611  O09  J8Y  25  
J8Y  H1   H1   H  0  1  N  N  N   8.869  -0.047  19.998  -5.619   2.013   0.006  H1   J8Y  26  
J8Y  H2   H2   H  0  1  N  N  N  10.128   0.116  15.904  -1.496   2.991   0.470  H2   J8Y  27  
J8Y  H3   H3   H  0  1  N  N  N  10.083   1.044  18.171  -3.843   3.694   0.258  H3   J8Y  28  
J8Y  H4   H4   H  0  1  N  N  N   9.759  -3.209   9.113   4.952   1.803  -0.474  H4   J8Y  29  
J8Y  H6   H6   H  0  1  N  N  N  10.098  -1.620  10.968   2.630   2.680  -0.507  H6   J8Y  30  
J8Y  H7   H7   H  0  1  N  N  N   7.689  -3.078  17.289  -2.685  -1.106   0.192  H7   J8Y  31  
J8Y  H8   H8   H  0  1  N  N  N   8.427  -3.102  15.079  -0.383  -0.303   0.957  H8   J8Y  32  
J8Y  H9   H9   H  0  1  N  N  N   5.763  -1.057  20.333  -7.108   0.433  -0.212  H9   J8Y  33  
J8Y  H5   H5   H  0  1  N  N  N   7.856  -5.861  11.599   3.510  -1.972   0.342  H5   J8Y  34  
#   #
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
J8Y  F23  C22  SING  N  N   1  
J8Y  F25  C22  SING  N  N   2  
J8Y  C22  F24  SING  N  N   3  
J8Y  C22  C04  SING  N  N   4  
J8Y  C05  C04  DOUB  N  N   5  
J8Y  C05  C06  SING  N  N   6  
J8Y  C04  N03  SING  N  N   7  
J8Y  C06  C07  DOUB  N  N   8  
J8Y  N03  C02  SING  N  N   9  
J8Y  C07  C02  SING  N  N  10  
J8Y  C07  C08  SING  N  N  11  
J8Y  C02  O01  DOUB  N  N  12  
J8Y  O09  C08  DOUB  N  N  13  
J8Y  C08  N10  SING  N  N  14  
J8Y  N10  C11  SING  N  N  15  
J8Y  C11  C12  DOUB  Y  N  16  
J8Y  C11  C16  SING  Y  N  17  
J8Y  C12  C13  SING  Y  N  18  
J8Y  C16  C15  DOUB  Y  N  19  
J8Y  C13  C14  DOUB  Y  N  20  
J8Y  C15  C14  SING  Y  N  21  
J8Y  C15  C17  SING  N  N  22  
J8Y  C17  N21  DOUB  Y  N  23  
J8Y  C17  N18  SING  Y  N  24  
J8Y  N21  N20  SING  Y  N  25  
J8Y  N18  N19  SING  Y  N  26  
J8Y  N20  N19  DOUB  Y  N  27  
J8Y  C14  H1   SING  N  N  28  
J8Y  C12  H2   SING  N  N  29  
J8Y  C13  H3   SING  N  N  30  
J8Y  C05  H4   SING  N  N  31  
J8Y  C06  H6   SING  N  N  32  
J8Y  C16  H7   SING  N  N  33  
J8Y  N10  H8   SING  N  N  34  
J8Y  N18  H9   SING  N  N  35  
J8Y  N03  H5   SING  N  N  36  
#   #
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
J8Y  SMILES            ACDLabs               12.01  "c1ccc(cc1c2nnnn2)NC(C=3C(=O)NC(=CC=3)C(F)(F)F)=O"  
J8Y  InChI             InChI                 1.03   "InChI=1S/C14H9F3N6O2/c15-14(16,17)10-5-4-9(13(25)19-10)12(24)18-8-3-1-2-7(6-8)11-20-22-23-21-11/h1-6H,(H,18,24)(H,19,25)(H,20,21,22,23)"  
J8Y  InChIKey          InChI                 1.03   IAVMZDPIQIVLOG-UHFFFAOYSA-N  
J8Y  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)C1=CC=C(C(=O)Nc2cccc(c2)c3[nH]nnn3)C(=O)N1"  
J8Y  SMILES            CACTVS                3.385  "FC(F)(F)C1=CC=C(C(=O)Nc2cccc(c2)c3[nH]nnn3)C(=O)N1"  
J8Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c3[nH]nnn3"  
J8Y  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c3[nH]nnn3"  
#   #
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
J8Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide"  
J8Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-oxidanylidene-~{N}-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
J8Y  "Create component"    2018-08-23  RCSB  
J8Y  "Modify value order"  2018-08-27  RCSB  
J8Y  "Initial release"     2019-04-03  RCSB  
##
