data_JNY
# 
_chem_comp.id                                    JNY 
_chem_comp.name                                  "6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 F3 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        202.133 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JNY 
_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        5QF6 
_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 
JNY C01  C1 C 0 1 N N N 18.840 -26.156 -24.464 3.175  2.102  0.001  C01  JNY 1  
JNY C02  C2 C 0 1 N N N 20.295 -26.083 -24.788 2.113  1.033  0.001  C02  JNY 2  
JNY C03  C3 C 0 1 N N N 21.106 -25.140 -24.243 0.805  1.393  -0.000 C03  JNY 3  
JNY C04  C4 C 0 1 N N N 22.445 -25.039 -24.555 -0.191 0.416  0.000  C04  JNY 4  
JNY C05  C5 C 0 1 N N N 22.976 -25.874 -25.353 0.180  -0.926 0.001  C05  JNY 5  
JNY C06  C6 C 0 1 N N N 24.172 -25.845 -25.643 -0.813 -1.957 0.001  C06  JNY 6  
JNY N07  N1 N 0 1 N N N 25.206 -25.821 -25.896 -1.602 -2.775 0.001  N07  JNY 7  
JNY C08  C7 C 0 1 N N N 22.196 -26.910 -25.986 1.561  -1.254 0.002  C08  JNY 8  
JNY O09  O1 O 0 1 N N N 22.614 -27.709 -26.808 1.913  -2.421 -0.002 O09  JNY 9  
JNY N10  N2 N 0 1 N N N 20.807 -26.958 -25.617 2.482  -0.271 -0.003 N10  JNY 10 
JNY C11  C8 C 0 1 N N N 23.311 -23.968 -23.886 -1.647 0.807  -0.000 C11  JNY 11 
JNY F12  F1 F 0 1 N N N 22.782 -23.337 -23.084 -1.926 1.566  1.142  F12  JNY 12 
JNY F13  F2 F 0 1 N N N 23.667 -23.235 -24.557 -1.926 1.565  -1.143 F13  JNY 13 
JNY F14  F3 F 0 1 N N N 24.278 -24.375 -23.350 -2.439 -0.345 -0.000 F14  JNY 14 
JNY H011 H1 H 0 0 N N N 18.580 -25.353 -23.758 3.430  2.361  1.029  H011 JNY 15 
JNY H012 H2 H 0 0 N N N 18.253 -26.038 -25.387 4.063  1.732  -0.512 H012 JNY 16 
JNY H013 H3 H 0 0 N N N 18.614 -27.131 -24.008 2.800  2.987  -0.514 H013 JNY 17 
JNY H031 H4 H 0 0 N N N 20.685 -24.440 -23.536 0.534  2.439  -0.001 H031 JNY 18 
JNY H101 H5 H 0 0 N N N 20.222 -27.672 -26.000 3.425  -0.500 -0.002 H101 JNY 19 
# 
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 
JNY O09 C08  DOUB N N 1  
JNY C08 N10  SING N N 2  
JNY C08 C05  SING N N 3  
JNY N07 C06  TRIP N N 4  
JNY C06 C05  SING N N 5  
JNY N10 C02  SING N N 6  
JNY C05 C04  DOUB N N 7  
JNY C02 C01  SING N N 8  
JNY C02 C03  DOUB N N 9  
JNY F13 C11  SING N N 10 
JNY C04 C03  SING N N 11 
JNY C04 C11  SING N N 12 
JNY C11 F14  SING N N 13 
JNY C11 F12  SING N N 14 
JNY C01 H011 SING N N 15 
JNY C01 H012 SING N N 16 
JNY C01 H013 SING N N 17 
JNY C03 H031 SING N N 18 
JNY N10 H101 SING N N 19 
# 
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 
JNY SMILES           ACDLabs              12.01 "CC1=CC(C(F)(F)F)=C(C#N)C(N1)=O"                                           
JNY InChI            InChI                1.03  "InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)" 
JNY InChIKey         InChI                1.03  IMPQPQKUDMOZHV-UHFFFAOYSA-N                                                
JNY SMILES_CANONICAL CACTVS               3.385 "CC1=CC(=C(C#N)C(=O)N1)C(F)(F)F"                                           
JNY SMILES           CACTVS               3.385 "CC1=CC(=C(C#N)C(=O)N1)C(F)(F)F"                                           
JNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F"                                           
JNY SMILES           "OpenEye OEToolkits" 2.0.6 "CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F"                                           
# 
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 
JNY "SYSTEMATIC NAME" ACDLabs              12.01 "6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile"      
JNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-methyl-2-oxidanylidene-4-(trifluoromethyl)-1~{H}-pyridine-3-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 
JNY "Create component" 2018-09-11 RCSB 
JNY "Initial release"  2018-10-10 RCSB 
# 
