data_46Y # _chem_comp.id 46Y _chem_comp.name "4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-12 _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 274.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46Y _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4Y44 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 46Y C4 C4 C 0 1 Y N N 53.806 8.938 73.860 -2.267 -0.078 -0.049 C4 46Y 1 46Y C5 C5 C 0 1 Y N N 54.662 8.115 74.648 -3.290 0.886 -0.041 C5 46Y 2 46Y C6 C6 C 0 1 N N N 56.036 8.447 74.909 -2.978 2.280 -0.137 C6 46Y 3 46Y N2 N2 N 0 1 N N N 54.339 10.047 73.325 -0.946 0.321 -0.148 N2 46Y 4 46Y C14 C14 C 0 1 N N N 50.559 7.247 73.864 -4.079 -3.267 0.251 C14 46Y 5 46Y C1 C1 C 0 1 Y N N 54.114 6.942 75.185 -4.619 0.458 0.061 C1 46Y 6 46Y C C C 0 1 N N N 54.928 6.010 76.033 -5.751 1.452 0.072 C 46Y 7 46Y N N N 0 1 Y N N 52.515 8.655 73.620 -2.561 -1.366 0.045 N 46Y 8 46Y C3 C3 C 0 1 Y N N 51.996 7.523 74.147 -3.806 -1.788 0.148 C3 46Y 9 46Y C2 C2 C 0 1 Y N N 52.776 6.673 74.913 -4.867 -0.900 0.151 C2 46Y 10 46Y H4 H4 H 0 1 N N N 54.167 10.879 73.852 -0.727 1.263 -0.213 H4 46Y 11 46Y H6 H6 H 0 1 N N N 50.146 8.055 73.242 -4.082 -3.563 1.300 H6 46Y 12 46Y H7 H7 H 0 1 N N N 50.468 6.290 73.330 -5.051 -3.489 -0.191 H7 46Y 13 46Y H8 H8 H 0 1 N N N 50.003 7.193 74.811 -3.304 -3.818 -0.280 H8 46Y 14 46Y H9 H9 H 0 1 N N N 54.845 6.307 77.089 -6.085 1.635 -0.949 H9 46Y 15 46Y H10 H10 H 0 1 N N N 54.554 4.983 75.911 -6.579 1.054 0.659 H10 46Y 16 46Y H11 H11 H 0 1 N N N 55.982 6.056 75.721 -5.409 2.388 0.516 H11 46Y 17 46Y H12 H12 H 0 1 N N N 52.332 5.773 75.312 -5.881 -1.264 0.227 H12 46Y 18 46Y N1 N1 N 0 1 N N N ? ? ? -2.731 3.386 -0.214 N1 46Y 19 46Y C7 C7 C 0 1 N N N ? ? ? 0.123 -0.681 -0.156 C7 46Y 20 46Y C8 C8 C 0 1 N N N ? ? ? 1.478 0.020 -0.275 C8 46Y 21 46Y C9 C9 C 0 1 N N N ? ? ? 2.594 -1.027 -0.283 C9 46Y 22 46Y N3 N3 N 0 1 N N N ? ? ? 3.895 -0.354 -0.396 N3 46Y 23 46Y C11 C11 C 0 1 N N N ? ? ? 4.999 -1.298 -0.170 C11 46Y 24 46Y C12 C12 C 0 1 N N N ? ? ? 6.333 -0.571 -0.357 C12 46Y 25 46Y O1 O1 O 0 1 N N N ? ? ? 6.388 0.548 0.532 O1 46Y 26 46Y C15 C15 C 0 1 N N N ? ? ? 5.328 1.489 0.339 C15 46Y 27 46Y C16 C16 C 0 1 N N N ? ? ? 3.984 0.782 0.532 C16 46Y 28 46Y H1 H1 H 0 1 N N N ? ? ? 0.090 -1.255 0.770 H1 46Y 29 46Y H2 H2 H 0 1 N N N ? ? ? -0.014 -1.352 -1.004 H2 46Y 30 46Y H3 H3 H 0 1 N N N ? ? ? 1.511 0.593 -1.201 H3 46Y 31 46Y H5 H5 H 0 1 N N N ? ? ? 1.615 0.691 0.573 H5 46Y 32 46Y H13 H13 H 0 1 N N N ? ? ? 2.562 -1.600 0.644 H13 46Y 33 46Y H14 H14 H 0 1 N N N ? ? ? 2.457 -1.698 -1.131 H14 46Y 34 46Y H15 H15 H 0 1 N N N ? ? ? 4.938 -1.693 0.844 H15 46Y 35 46Y H16 H16 H 0 1 N N N ? ? ? 4.928 -2.118 -0.885 H16 46Y 36 46Y H17 H17 H 0 1 N N N ? ? ? 7.153 -1.253 -0.134 H17 46Y 37 46Y H18 H18 H 0 1 N N N ? ? ? 6.417 -0.223 -1.386 H18 46Y 38 46Y H19 H19 H 0 1 N N N ? ? ? 5.422 2.297 1.064 H19 46Y 39 46Y H20 H20 H 0 1 N N N ? ? ? 5.383 1.897 -0.670 H20 46Y 40 46Y H21 H21 H 0 1 N N N ? ? ? 3.172 1.482 0.330 H21 46Y 41 46Y H22 H22 H 0 1 N N N ? ? ? 3.907 0.421 1.558 H22 46Y 42 # 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 46Y N2 C4 SING N N 1 46Y N C4 SING Y N 2 46Y N C3 DOUB Y N 3 46Y C4 C5 DOUB Y N 4 46Y C14 C3 SING N N 5 46Y C3 C2 SING Y N 6 46Y C5 C6 SING N N 7 46Y C5 C1 SING Y N 8 46Y C2 C1 DOUB Y N 9 46Y C1 C SING N N 10 46Y N2 H4 SING N N 11 46Y C14 H6 SING N N 12 46Y C14 H7 SING N N 13 46Y C14 H8 SING N N 14 46Y C H9 SING N N 15 46Y C H10 SING N N 16 46Y C H11 SING N N 17 46Y C2 H12 SING N N 18 46Y C6 N1 TRIP N N 19 46Y N2 C7 SING N N 20 46Y C7 C8 SING N N 21 46Y C8 C9 SING N N 22 46Y C9 N3 SING N N 23 46Y N3 C11 SING N N 24 46Y C11 C12 SING N N 25 46Y C12 O1 SING N N 26 46Y O1 C15 SING N N 27 46Y C15 C16 SING N N 28 46Y C16 N3 SING N N 29 46Y C7 H1 SING N N 30 46Y C7 H2 SING N N 31 46Y C8 H3 SING N N 32 46Y C8 H5 SING N N 33 46Y C9 H13 SING N N 34 46Y C9 H14 SING N N 35 46Y C11 H15 SING N N 36 46Y C11 H16 SING N N 37 46Y C12 H17 SING N N 38 46Y C12 H18 SING N N 39 46Y C15 H19 SING N N 40 46Y C15 H20 SING N N 41 46Y C16 H21 SING N N 42 46Y C16 H22 SING N N 43 # 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 46Y SMILES ACDLabs 12.01 "N#Cc1c(cc(nc1NCCCN2CCOCC2)C)C" 46Y InChI InChI 1.03 "InChI=1S/C15H22N4O/c1-12-10-13(2)18-15(14(12)11-16)17-4-3-5-19-6-8-20-9-7-19/h10H,3-9H2,1-2H3,(H,17,18)" 46Y InChIKey InChI 1.03 IFGDZGMJCVOVLP-UHFFFAOYSA-N 46Y SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1" 46Y SMILES CACTVS 3.385 "Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1" 46Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(nc(c1C#N)NCCCN2CCOCC2)C" 46Y SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(nc(c1C#N)NCCCN2CCOCC2)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 46Y "SYSTEMATIC NAME" ACDLabs 12.01 "4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile" 46Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4,6-dimethyl-2-(3-morpholin-4-ylpropylamino)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 46Y "Create component" 2015-02-11 EBI 46Y "Initial release" 2016-02-17 RCSB #