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 #