data_BGE # _chem_comp.id BGE _chem_comp.name "4-(4-methyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-02 _chem_comp.pdbx_modified_date 2018-08-03 _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 335.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGE _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 6EMH _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 BGE C15 C1 C 0 1 Y N N 6.574 1.988 -15.605 -1.329 0.086 -0.524 C15 BGE 1 BGE C17 C2 C 0 1 Y N N 8.411 0.446 -15.797 -3.546 -0.281 0.315 C17 BGE 2 BGE C21 C3 C 0 1 N N N 9.680 -1.810 -15.876 -5.156 1.267 -0.464 C21 BGE 3 BGE C22 C4 C 0 1 N N N 10.862 -2.475 -16.602 -6.628 1.665 -0.332 C22 BGE 4 BGE C24 C5 C 0 1 N N N 10.126 -1.627 -18.626 -7.227 -0.617 0.086 C24 BGE 5 BGE C01 C6 C 0 1 Y N N 4.580 6.997 -14.926 3.351 1.584 0.020 C01 BGE 6 BGE C02 C7 C 0 1 Y N N 4.657 6.579 -13.618 2.013 1.859 0.190 C02 BGE 7 BGE N03 N1 N 0 1 Y N N 5.283 5.472 -13.288 1.118 0.889 0.228 N03 BGE 8 BGE C04 C8 C 0 1 Y N N 5.860 4.695 -14.191 1.459 -0.385 0.106 C04 BGE 9 BGE C05 C9 C 0 1 Y N N 5.829 5.067 -15.549 2.788 -0.750 -0.069 C05 BGE 10 BGE C06 C10 C 0 1 Y N N 5.189 6.255 -15.931 3.762 0.250 -0.119 C06 BGE 11 BGE C07 C11 C 0 1 Y N N 5.105 6.629 -17.293 5.189 -0.089 -0.304 C07 BGE 12 BGE N08 N2 N 0 1 Y N N 5.265 5.767 -18.302 5.712 -0.989 -1.206 N08 BGE 13 BGE C09 C12 C 0 1 Y N N 5.113 6.393 -19.444 7.051 -0.988 -1.035 C09 BGE 14 BGE N10 N3 N 0 1 Y N N 4.876 7.676 -19.210 7.359 -0.144 -0.087 N10 BGE 15 BGE C11 C13 C 0 1 Y N N 4.851 7.863 -17.906 6.245 0.430 0.380 C11 BGE 16 BGE C12 C14 C 0 1 N N N 4.588 9.238 -17.311 6.171 1.460 1.478 C12 BGE 17 BGE N13 N4 N 0 1 N N N 6.500 3.530 -13.647 0.477 -1.368 0.153 N13 BGE 18 BGE C14 C15 C 0 1 Y N N 7.108 2.474 -14.420 -0.875 -1.005 0.204 C14 BGE 19 BGE C16 C16 C 0 1 Y N N 7.227 0.981 -16.299 -2.661 0.448 -0.469 C16 BGE 20 BGE C18 C17 C 0 1 Y N N 8.941 0.949 -14.618 -3.094 -1.380 1.034 C18 BGE 21 BGE C19 C18 C 0 1 Y N N 8.297 1.960 -13.928 -1.761 -1.737 0.984 C19 BGE 22 BGE N20 N5 N 0 1 N N N 9.109 -0.605 -16.525 -4.897 0.082 0.366 N20 BGE 23 BGE O23 O1 O 0 1 N N N 11.213 -1.846 -17.791 -7.451 0.555 -0.702 O23 BGE 24 BGE C25 C19 C 0 1 N N N 9.141 -0.627 -18.000 -5.758 -1.038 -0.041 C25 BGE 25 BGE H1 H1 H 0 1 N N N 5.649 2.394 -15.987 -0.640 0.656 -1.130 H1 BGE 26 BGE H2 H2 H 0 1 N N N 8.877 -2.557 -15.788 -4.932 1.038 -1.506 H2 BGE 27 BGE H3 H3 H 0 1 N N N 10.023 -1.520 -14.872 -4.525 2.091 -0.129 H3 BGE 28 BGE H4 H4 H 0 1 N N N 10.589 -3.517 -16.827 -6.839 1.946 0.700 H4 BGE 29 BGE H5 H5 H 0 1 N N N 11.734 -2.461 -15.931 -6.838 2.509 -0.989 H5 BGE 30 BGE H6 H6 H 0 1 N N N 9.608 -2.582 -18.799 -7.455 -0.401 1.130 H6 BGE 31 BGE H7 H7 H 0 1 N N N 10.485 -1.225 -19.585 -7.868 -1.423 -0.268 H7 BGE 32 BGE H8 H8 H 0 1 N N N 4.046 7.903 -15.172 4.075 2.384 -0.009 H8 BGE 33 BGE H9 H9 H 0 1 N N N 4.193 7.174 -12.845 1.690 2.885 0.294 H9 BGE 34 BGE H10 H10 H 0 1 N N N 6.296 4.440 -16.294 3.063 -1.790 -0.168 H10 BGE 35 BGE H11 H11 H 0 1 N N N 5.469 4.793 -18.201 5.213 -1.522 -1.843 H11 BGE 36 BGE H12 H12 H 0 1 N N N 5.172 5.936 -20.421 7.754 -1.592 -1.590 H12 BGE 37 BGE H14 H14 H 0 1 N N N 4.439 9.966 -18.122 6.246 2.458 1.045 H14 BGE 38 BGE H15 H15 H 0 1 N N N 3.686 9.199 -16.683 5.221 1.364 2.003 H15 BGE 39 BGE H16 H16 H 0 1 N N N 5.449 9.543 -16.698 6.991 1.305 2.178 H16 BGE 40 BGE H17 H17 H 0 1 N N N 6.526 3.444 -12.651 0.727 -2.305 0.149 H17 BGE 41 BGE H18 H18 H 0 1 N N N 6.818 0.612 -17.228 -3.013 1.297 -1.035 H18 BGE 42 BGE H19 H19 H 0 1 N N N 9.867 0.547 -14.234 -3.782 -1.946 1.644 H19 BGE 43 BGE H20 H20 H 0 1 N N N 8.718 2.346 -13.012 -1.408 -2.586 1.550 H20 BGE 44 BGE H21 H21 H 0 1 N N N 9.414 0.380 -18.348 -5.569 -1.896 0.604 H21 BGE 45 BGE H22 H22 H 0 1 N N N 8.131 -0.877 -18.357 -5.544 -1.304 -1.076 H22 BGE 46 # 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 BGE C09 N10 DOUB Y N 1 BGE C09 N08 SING Y N 2 BGE N10 C11 SING Y N 3 BGE C24 C25 SING N N 4 BGE C24 O23 SING N N 5 BGE N08 C07 SING Y N 6 BGE C25 N20 SING N N 7 BGE C11 C12 SING N N 8 BGE C11 C07 DOUB Y N 9 BGE O23 C22 SING N N 10 BGE C07 C06 SING N N 11 BGE C22 C21 SING N N 12 BGE N20 C21 SING N N 13 BGE N20 C17 SING N N 14 BGE C16 C17 DOUB Y N 15 BGE C16 C15 SING Y N 16 BGE C06 C05 DOUB Y N 17 BGE C06 C01 SING Y N 18 BGE C17 C18 SING Y N 19 BGE C15 C14 DOUB Y N 20 BGE C05 C04 SING Y N 21 BGE C01 C02 DOUB Y N 22 BGE C18 C19 DOUB Y N 23 BGE C14 C19 SING Y N 24 BGE C14 N13 SING N N 25 BGE C04 N13 SING N N 26 BGE C04 N03 DOUB Y N 27 BGE C02 N03 SING Y N 28 BGE C15 H1 SING N N 29 BGE C21 H2 SING N N 30 BGE C21 H3 SING N N 31 BGE C22 H4 SING N N 32 BGE C22 H5 SING N N 33 BGE C24 H6 SING N N 34 BGE C24 H7 SING N N 35 BGE C01 H8 SING N N 36 BGE C02 H9 SING N N 37 BGE C05 H10 SING N N 38 BGE N08 H11 SING N N 39 BGE C09 H12 SING N N 40 BGE C12 H14 SING N N 41 BGE C12 H15 SING N N 42 BGE C12 H16 SING N N 43 BGE N13 H17 SING N N 44 BGE C16 H18 SING N N 45 BGE C18 H19 SING N N 46 BGE C19 H20 SING N N 47 BGE C25 H21 SING N N 48 BGE C25 H22 SING N N 49 # 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 BGE InChI InChI 1.03 "InChI=1S/C19H21N5O/c1-14-19(22-13-21-14)15-6-7-20-18(12-15)23-16-2-4-17(5-3-16)24-8-10-25-11-9-24/h2-7,12-13H,8-11H2,1H3,(H,20,23)(H,21,22)" BGE InChIKey InChI 1.03 KJQAULYFYNEAHK-UHFFFAOYSA-N BGE SMILES_CANONICAL CACTVS 3.385 "Cc1nc[nH]c1c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2" BGE SMILES CACTVS 3.385 "Cc1nc[nH]c1c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2" BGE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c([nH]cn1)c2ccnc(c2)Nc3ccc(cc3)N4CCOCC4" BGE SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c([nH]cn1)c2ccnc(c2)Nc3ccc(cc3)N4CCOCC4" # 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 BGE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(4-methyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BGE "Create component" 2017-10-02 EBI BGE "Initial release" 2018-08-08 RCSB #