data_A1Y
# 
_chem_comp.id                                    A1Y 
_chem_comp.name                                  "4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-05 
_chem_comp.pdbx_modified_date                    2017-09-08 
_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                        217.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1Y 
_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        5WBO 
_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 
A1Y N3  N1  N 0 1 N N N -3.061 -0.675 17.917 1.136  -0.155 0.000  N3  A1Y 1  
A1Y C4  C1  C 0 1 Y N N -5.694 -0.200 20.318 -1.875 1.755  0.002  C4  A1Y 2  
A1Y N2  N2  N 0 1 N N N -2.194 -4.177 19.484 -0.427 -3.341 0.004  N2  A1Y 3  
A1Y C7  C2  C 0 1 N N N -2.933 -3.301 19.529 -0.754 -2.253 0.004  C7  A1Y 4  
A1Y C6  C3  C 0 1 Y N N -3.902 -2.256 19.661 -1.166 -0.882 0.003  C6  A1Y 5  
A1Y C9  C4  C 0 1 N N N -2.295 -1.212 15.656 3.267  -0.054 -1.199 C9  A1Y 6  
A1Y C8  C5  C 0 1 N N N -3.223 -1.596 16.768 1.793  0.359  -1.210 C8  A1Y 7  
A1Y C1  C6  C 0 1 N N N -5.096 -3.853 21.274 -3.584 -1.617 -0.006 C1  A1Y 8  
A1Y C2  C7  C 0 1 Y N N -4.937 -2.487 20.645 -2.524 -0.546 -0.002 C2  A1Y 9  
A1Y C3  C8  C 0 1 Y N N -5.829 -1.445 20.977 -2.870 0.794  -0.002 C3  A1Y 10 
A1Y N1  N3  N 0 1 Y N N -4.767 0.040  19.365 -0.600 1.418  0.001  N1  A1Y 11 
A1Y C5  C9  C 0 1 Y N N -3.838 -0.948 18.955 -0.213 0.152  0.001  C5  A1Y 12 
A1Y O1  O1  O 0 1 N N N -2.545 0.112  15.234 3.883  0.429  -0.002 O1  A1Y 13 
A1Y C10 C10 C 0 1 N N N -2.246 1.008  16.301 3.269  -0.052 1.196  C10 A1Y 14 
A1Y C11 C11 C 0 1 N N N -3.104 0.762  17.520 1.795  0.360  1.209  C11 A1Y 15 
A1Y C12 C12 C 0 1 N N N -6.609 0.937  20.634 -2.255 3.213  0.002  C12 A1Y 16 
A1Y H7  H1  H 0 1 N N N -2.445 -1.896 14.808 3.341  -1.140 -1.234 H7  A1Y 17 
A1Y H8  H2  H 0 1 N N N -1.256 -1.289 16.010 3.771  0.373  -2.066 H8  A1Y 18 
A1Y H5  H3  H 0 1 N N N -4.261 -1.546 16.407 1.306  -0.055 -2.093 H5  A1Y 19 
A1Y H6  H4  H 0 1 N N N -2.996 -2.623 17.091 1.720  1.446  -1.230 H6  A1Y 20 
A1Y H3  H5  H 0 1 N N N -4.494 -3.906 22.193 -3.843 -1.876 1.021  H3  A1Y 21 
A1Y H2  H6  H 0 1 N N N -6.155 -4.023 21.519 -4.471 -1.249 -0.522 H2  A1Y 22 
A1Y H1  H7  H 0 1 N N N -4.755 -4.624 20.567 -3.205 -2.501 -0.519 H1  A1Y 23 
A1Y H4  H8  H 0 1 N N N -6.599 -1.595 21.719 -3.910 1.088  -0.005 H4  A1Y 24 
A1Y H10 H9  H 0 1 N N N -1.190 0.882  16.582 3.343  -1.139 1.231  H10 A1Y 25 
A1Y H9  H10 H 0 1 N N N -2.413 2.038  15.954 3.775  0.376  2.062  H9  A1Y 26 
A1Y H11 H11 H 0 1 N N N -2.732 1.377  18.353 1.722  1.448  1.228  H11 A1Y 27 
A1Y H12 H12 H 0 1 N N N -4.143 1.042  17.292 1.309  -0.053 2.093  H12 A1Y 28 
A1Y H14 H13 H 0 1 N N N -6.351 1.802  20.005 -2.350 3.564  1.030  H14 A1Y 29 
A1Y H13 H14 H 0 1 N N N -7.648 0.637  20.435 -1.484 3.789  -0.509 H13 A1Y 30 
A1Y H15 H15 H 0 1 N N N -6.502 1.210  21.694 -3.206 3.341  -0.515 H15 A1Y 31 
# 
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 
A1Y O1  C9  SING N N 1  
A1Y O1  C10 SING N N 2  
A1Y C9  C8  SING N N 3  
A1Y C10 C11 SING N N 4  
A1Y C8  N3  SING N N 5  
A1Y C11 N3  SING N N 6  
A1Y N3  C5  SING N N 7  
A1Y C5  N1  DOUB Y N 8  
A1Y C5  C6  SING Y N 9  
A1Y N1  C4  SING Y N 10 
A1Y N2  C7  TRIP N N 11 
A1Y C7  C6  SING N N 12 
A1Y C6  C2  DOUB Y N 13 
A1Y C4  C12 SING N N 14 
A1Y C4  C3  DOUB Y N 15 
A1Y C2  C3  SING Y N 16 
A1Y C2  C1  SING N N 17 
A1Y C9  H7  SING N N 18 
A1Y C9  H8  SING N N 19 
A1Y C8  H5  SING N N 20 
A1Y C8  H6  SING N N 21 
A1Y C1  H3  SING N N 22 
A1Y C1  H2  SING N N 23 
A1Y C1  H1  SING N N 24 
A1Y C3  H4  SING N N 25 
A1Y C10 H10 SING N N 26 
A1Y C10 H9  SING N N 27 
A1Y C11 H11 SING N N 28 
A1Y C11 H12 SING N N 29 
A1Y C12 H14 SING N N 30 
A1Y C12 H13 SING N N 31 
A1Y C12 H15 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 
A1Y SMILES           ACDLabs              12.01 "N2(c1c(C#N)c(C)cc(C)n1)CCOCC2"                                                   
A1Y InChI            InChI                1.03  "InChI=1S/C12H15N3O/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3" 
A1Y InChIKey         InChI                1.03  LUTZBWBXBMVIOV-UHFFFAOYSA-N                                                       
A1Y SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c(C#N)c(n1)N2CCOCC2"                                                     
A1Y SMILES           CACTVS               3.385 "Cc1cc(C)c(C#N)c(n1)N2CCOCC2"                                                     
A1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1C#N)N2CCOCC2)C"                                                       
A1Y SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1C#N)N2CCOCC2)C"                                                       
# 
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 
A1Y "SYSTEMATIC NAME" ACDLabs              12.01 "4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile" 
A1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 4,6-dimethyl-2-morpholin-4-yl-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 
A1Y "Create component" 2017-07-05 RCSB 
A1Y "Initial release"  2017-09-13 RCSB 
# 
