data_4H6 # _chem_comp.id 4H6 _chem_comp.name "6-{[2-(morpholin-4-yl)benzyl]amino}pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-19 _chem_comp.pdbx_modified_date 2016-03-11 _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 312.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4H6 _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 4YQP _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 4H6 C12 C1 C 0 1 Y N N -20.357 41.327 -13.337 3.790 3.132 0.157 C12 4H6 1 4H6 C13 C2 C 0 1 Y N N -19.591 42.328 -13.870 4.648 2.089 0.456 C13 4H6 2 4H6 C5 C3 C 0 1 Y N N -21.362 40.861 -8.402 -3.426 0.396 -1.170 C5 4H6 3 4H6 C11 C4 C 0 1 Y N N -19.891 40.594 -12.280 2.492 2.872 -0.241 C11 4H6 4 4H6 C14 C5 C 0 1 Y N N -18.355 42.586 -13.346 4.209 0.783 0.358 C14 4H6 5 4H6 C6 C6 C 0 1 Y N N -20.205 40.561 -9.072 -2.096 0.686 -1.026 C6 4H6 6 4H6 C23 C7 C 0 1 Y N N -20.105 42.470 -7.216 -3.548 0.143 1.226 C23 4H6 7 4H6 C4 C8 C 0 1 Y N N -21.292 41.843 -7.455 -4.179 0.119 -0.020 C4 4H6 8 4H6 C10 C9 C 0 1 Y N N -18.656 40.859 -11.751 2.049 1.568 -0.346 C10 4H6 9 4H6 C15 C10 C 0 1 Y N N -17.882 41.856 -12.288 2.905 0.518 -0.042 C15 4H6 10 4H6 C7 C11 C 0 1 Y N N -19.039 41.231 -8.779 -1.533 0.698 0.249 C7 4H6 11 4H6 C2 C12 C 0 1 N N N -22.465 42.233 -6.693 -5.617 -0.193 -0.124 C2 4H6 12 4H6 C17 C13 C 0 1 N N N -15.619 41.303 -12.342 3.262 -1.557 -1.115 C17 4H6 13 4H6 C21 C14 C 0 1 N N N -16.312 43.509 -11.762 2.472 -1.464 1.170 C21 4H6 14 4H6 C18 C15 C 0 1 N N N -14.440 41.456 -11.419 2.703 -2.977 -1.238 C18 4H6 15 4H6 C20 C16 C 0 1 N N N -15.093 43.648 -10.883 1.921 -2.885 1.024 C20 4H6 16 4H6 C9 C17 C 0 1 N N N -18.169 40.056 -10.599 0.633 1.285 -0.779 C9 4H6 17 4H6 N22 N1 N 0 1 Y N N -18.980 42.186 -7.856 -2.268 0.433 1.321 N22 4H6 18 4H6 N16 N2 N 0 1 N N N -16.637 42.114 -11.747 2.459 -0.802 -0.143 N16 4H6 19 4H6 N1 N3 N 0 1 N N N -22.256 43.338 -5.946 -6.332 -0.458 0.988 N1 4H6 20 4H6 N8 N4 N 0 1 N N N -17.869 40.909 -9.475 -0.188 0.991 0.398 N8 4H6 21 4H6 O3 O1 O 0 1 N N N -23.496 41.605 -6.759 -6.158 -0.211 -1.213 O3 4H6 22 4H6 O19 O2 O 0 1 N N N -14.041 42.813 -11.337 2.694 -3.593 0.052 O19 4H6 23 4H6 H1 H1 H 0 1 N N N -21.331 41.115 -13.752 4.134 4.153 0.238 H1 4H6 24 4H6 H2 H2 H 0 1 N N N -19.961 42.911 -14.700 5.661 2.296 0.766 H2 4H6 25 4H6 H3 H3 H 0 1 N N N -22.287 40.345 -8.613 -3.886 0.384 -2.147 H3 4H6 26 4H6 H4 H4 H 0 1 N N N -20.498 39.805 -11.862 1.824 3.689 -0.470 H4 4H6 27 4H6 H5 H5 H 0 1 N N N -17.747 43.372 -13.770 4.880 -0.031 0.591 H5 4H6 28 4H6 H6 H6 H 0 1 N N N -20.208 39.795 -9.834 -1.488 0.903 -1.892 H6 4H6 29 4H6 H7 H7 H 0 1 N N N -20.080 43.243 -6.462 -4.118 -0.068 2.119 H7 4H6 30 4H6 H8 H8 H 0 1 N N N -15.939 40.252 -12.396 4.297 -1.601 -0.776 H8 4H6 31 4H6 H9 H9 H 0 1 N N N -15.373 41.663 -13.352 3.217 -1.063 -2.086 H9 4H6 32 4H6 H10 H10 H 0 1 N N N -16.087 43.840 -12.786 1.851 -0.902 1.867 H10 4H6 33 4H6 H11 H11 H 0 1 N N N -17.146 44.102 -11.359 3.495 -1.507 1.546 H11 4H6 34 4H6 H12 H12 H 0 1 N N N -14.718 41.100 -10.416 1.686 -2.935 -1.628 H12 4H6 35 4H6 H13 H13 H 0 1 N N N -13.602 40.856 -11.802 3.329 -3.557 -1.915 H13 4H6 36 4H6 H14 H14 H 0 1 N N N -14.755 44.694 -10.900 1.982 -3.399 1.983 H14 4H6 37 4H6 H15 H15 H 0 1 N N N -15.358 43.365 -9.853 0.881 -2.840 0.701 H15 4H6 38 4H6 H16 H16 H 0 1 N N N -18.946 39.334 -10.307 0.230 2.156 -1.294 H16 4H6 39 4H6 H17 H17 H 0 1 N N N -17.258 39.515 -10.895 0.623 0.428 -1.452 H17 4H6 40 4H6 H18 H18 H 0 1 N N N -22.994 43.706 -5.380 -5.901 -0.443 1.857 H18 4H6 41 4H6 H19 H19 H 0 1 N N N -21.363 43.789 -5.959 -7.278 -0.663 0.919 H19 4H6 42 4H6 H20 H20 H 0 1 N N N -17.240 40.434 -8.860 0.211 1.001 1.283 H20 4H6 43 # 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 4H6 C13 C14 DOUB Y N 1 4H6 C13 C12 SING Y N 2 4H6 C14 C15 SING Y N 3 4H6 C12 C11 DOUB Y N 4 4H6 C17 N16 SING N N 5 4H6 C17 C18 SING N N 6 4H6 C15 C10 DOUB Y N 7 4H6 C15 N16 SING N N 8 4H6 C11 C10 SING Y N 9 4H6 C21 N16 SING N N 10 4H6 C21 C20 SING N N 11 4H6 C10 C9 SING N N 12 4H6 C18 O19 SING N N 13 4H6 O19 C20 SING N N 14 4H6 C9 N8 SING N N 15 4H6 N8 C7 SING N N 16 4H6 C6 C7 DOUB Y N 17 4H6 C6 C5 SING Y N 18 4H6 C7 N22 SING Y N 19 4H6 C5 C4 DOUB Y N 20 4H6 N22 C23 DOUB Y N 21 4H6 C4 C23 SING Y N 22 4H6 C4 C2 SING N N 23 4H6 O3 C2 DOUB N N 24 4H6 C2 N1 SING N N 25 4H6 C12 H1 SING N N 26 4H6 C13 H2 SING N N 27 4H6 C5 H3 SING N N 28 4H6 C11 H4 SING N N 29 4H6 C14 H5 SING N N 30 4H6 C6 H6 SING N N 31 4H6 C23 H7 SING N N 32 4H6 C17 H8 SING N N 33 4H6 C17 H9 SING N N 34 4H6 C21 H10 SING N N 35 4H6 C21 H11 SING N N 36 4H6 C18 H12 SING N N 37 4H6 C18 H13 SING N N 38 4H6 C20 H14 SING N N 39 4H6 C20 H15 SING N N 40 4H6 C9 H16 SING N N 41 4H6 C9 H17 SING N N 42 4H6 N1 H18 SING N N 43 4H6 N1 H19 SING N N 44 4H6 N8 H20 SING N N 45 # 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 4H6 SMILES ACDLabs 12.01 "c2cc(CNc1ccc(cn1)C(N)=O)c(cc2)N3CCOCC3" 4H6 InChI InChI 1.03 "InChI=1S/C17H20N4O2/c18-17(22)14-5-6-16(20-12-14)19-11-13-3-1-2-4-15(13)21-7-9-23-10-8-21/h1-6,12H,7-11H2,(H2,18,22)(H,19,20)" 4H6 InChIKey InChI 1.03 OCZBFCMTTLGFND-UHFFFAOYSA-N 4H6 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(NCc2ccccc2N3CCOCC3)nc1" 4H6 SMILES CACTVS 3.385 "NC(=O)c1ccc(NCc2ccccc2N3CCOCC3)nc1" 4H6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)N3CCOCC3" 4H6 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)N3CCOCC3" # 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 4H6 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[2-(morpholin-4-yl)benzyl]amino}pyridine-3-carboxamide" 4H6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[(2-morpholin-4-ylphenyl)methylamino]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 4H6 "Create component" 2015-03-19 RCSB 4H6 "Initial release" 2016-03-16 RCSB #