data_7NG # _chem_comp.id 7NG _chem_comp.name "5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-03-10 _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 488.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7NG _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 5TWM _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 7NG C13 C1 C 0 1 Y N N 11.200 -20.888 25.028 -1.908 -1.665 -0.162 C13 7NG 1 7NG C17 C2 C 0 1 N N N 10.963 -21.455 28.694 -2.629 1.882 0.724 C17 7NG 2 7NG C15 C3 C 0 1 Y N N 13.180 -21.399 26.221 -0.070 -0.253 0.545 C15 7NG 3 7NG C20 C4 C 0 1 N N N 10.575 -20.714 30.983 -2.485 4.255 0.191 C20 7NG 4 7NG C21 C5 C 0 1 Y N N 15.339 -21.727 25.046 2.225 -1.233 0.650 C21 7NG 5 7NG C22 C6 C 0 1 Y N N 15.866 -22.568 24.061 2.958 -0.189 0.095 C22 7NG 6 7NG C23 C7 C 0 1 Y N N 17.194 -22.988 24.086 4.324 -0.091 0.354 C23 7NG 7 7NG C24 C8 C 0 1 Y N N 18.014 -22.557 25.131 4.947 -1.040 1.168 C24 7NG 8 7NG C11 C9 C 0 1 Y N N 13.127 -20.991 23.806 0.223 -2.565 -0.066 C11 7NG 9 7NG C27 C10 C 0 1 N N N 17.620 -23.960 23.026 5.112 1.015 -0.231 C27 7NG 10 7NG C33 C11 C 0 1 N N N 19.137 -24.778 20.424 6.649 3.543 -0.077 C33 7NG 11 7NG C1 C12 C 0 1 Y N N 6.396 -21.712 28.378 -6.711 1.888 0.046 C1 7NG 12 7NG C2 C13 C 0 1 Y N N 5.527 -21.006 27.590 -7.697 1.007 -0.369 C2 7NG 13 7NG C3 C14 C 0 1 Y N N 5.930 -20.258 26.517 -7.375 -0.304 -0.687 C3 7NG 14 7NG C4 C15 C 0 1 Y N N 7.275 -20.239 26.198 -6.070 -0.738 -0.593 C4 7NG 15 7NG C5 C16 C 0 1 Y N N 8.198 -20.959 26.953 -5.071 0.146 -0.175 C5 7NG 16 7NG C6 C17 C 0 1 Y N N 7.741 -21.694 28.047 -5.401 1.468 0.139 C6 7NG 17 7NG C7 C18 C 0 1 Y N N 9.616 -20.970 26.579 -3.673 -0.311 -0.072 C7 7NG 18 7NG C8 C19 C 0 1 Y N N 10.779 -21.208 27.246 -2.601 0.470 0.328 C8 7NG 19 7NG F9 F1 F 0 1 N N N 4.195 -21.080 27.859 -8.978 1.426 -0.462 F9 7NG 20 7NG C10 C20 C 0 1 Y N N 13.897 -21.346 25.024 0.772 -1.349 0.373 C10 7NG 21 7NG N12 N1 N 0 1 Y N N 11.798 -20.792 23.855 -1.068 -2.682 -0.316 N12 7NG 22 7NG C14 C21 C 0 1 Y N N 11.804 -21.165 26.225 -1.426 -0.420 0.272 C14 7NG 23 7NG O16 O1 O 0 1 Y N N 9.853 -20.756 25.233 -3.239 -1.551 -0.352 O16 7NG 24 7NG N18 N2 N 0 1 N N N 10.502 -20.539 29.541 -2.457 2.845 -0.204 N18 7NG 25 7NG O19 O2 O 0 1 N N N 11.549 -22.470 29.055 -2.808 2.184 1.889 O19 7NG 26 7NG C25 C22 C 0 1 Y N N 17.515 -21.704 26.106 4.213 -2.073 1.714 C25 7NG 27 7NG C26 C23 C 0 1 Y N N 16.187 -21.283 26.058 2.858 -2.175 1.460 C26 7NG 28 7NG O28 O3 O 0 1 N N N 16.787 -24.636 22.412 4.568 1.840 -0.939 O28 7NG 29 7NG C29 C24 C 0 1 N N N 21.106 -24.753 21.945 8.673 2.079 -0.120 C29 7NG 30 7NG C30 C25 C 0 1 N N N 19.608 -25.016 21.854 7.213 2.205 -0.559 C30 7NG 31 7NG N31 N3 N 0 1 N N N 18.943 -24.048 22.767 6.433 1.109 0.021 N31 7NG 32 7NG C32 C26 C 0 1 N N N 19.311 -26.451 22.275 7.132 2.137 -2.085 C32 7NG 33 7NG N34 N4 N 0 1 N N N 13.758 -20.820 22.632 1.054 -3.662 -0.245 N34 7NG 34 7NG C35 C27 C 0 1 N N N 13.067 -20.881 21.316 0.496 -4.936 -0.706 C35 7NG 35 7NG C36 C28 C 0 1 N N N 12.781 -22.304 20.911 1.616 -5.972 -0.818 C36 7NG 36 7NG H41 H1 H 0 1 N N N 13.691 -21.622 27.146 0.316 0.698 0.879 H41 7NG 37 7NG H45 H2 H 0 1 N N N 10.137 -19.837 31.482 -3.452 4.489 0.637 H45 7NG 38 7NG H43 H3 H 0 1 N N N 10.017 -21.617 31.271 -1.695 4.445 0.918 H43 7NG 39 7NG H44 H4 H 0 1 N N N 11.627 -20.821 31.286 -2.329 4.882 -0.687 H44 7NG 40 7NG H46 H5 H 0 1 N N N 15.225 -22.901 23.258 2.472 0.542 -0.534 H46 7NG 41 7NG H47 H6 H 0 1 N N N 19.041 -22.889 25.181 6.005 -0.965 1.370 H47 7NG 42 7NG H59 H7 H 0 1 N N N 18.056 -24.968 20.357 7.230 4.358 -0.509 H59 7NG 43 7NG H57 H8 H 0 1 N N N 19.345 -23.736 20.138 5.609 3.633 -0.390 H57 7NG 44 7NG H58 H9 H 0 1 N N N 19.671 -25.458 19.744 6.707 3.592 1.010 H58 7NG 45 7NG H37 H10 H 0 1 N N N 6.043 -22.268 29.234 -6.968 2.908 0.293 H37 7NG 46 7NG H38 H11 H 0 1 N N N 5.215 -19.697 25.934 -8.147 -0.986 -1.009 H38 7NG 47 7NG H39 H12 H 0 1 N N N 7.614 -19.659 25.353 -5.820 -1.758 -0.841 H39 7NG 48 7NG H40 H13 H 0 1 N N N 8.445 -22.256 28.643 -4.634 2.155 0.462 H40 7NG 49 7NG H42 H14 H 0 1 N N N 10.092 -19.704 29.175 -2.315 2.604 -1.132 H42 7NG 50 7NG H48 H15 H 0 1 N N N 18.158 -21.365 26.905 4.698 -2.805 2.342 H48 7NG 51 7NG H49 H16 H 0 1 N N N 15.812 -20.607 26.812 2.289 -2.985 1.891 H49 7NG 52 7NG H52 H17 H 0 1 N N N 21.447 -24.924 22.977 8.731 2.127 0.967 H52 7NG 53 7NG H50 H18 H 0 1 N N N 21.640 -25.433 21.265 9.075 1.126 -0.463 H50 7NG 54 7NG H51 H19 H 0 1 N N N 21.313 -23.711 21.659 9.254 2.894 -0.552 H51 7NG 55 7NG H53 H20 H 0 1 N N N 19.536 -23.395 23.238 6.866 0.451 0.586 H53 7NG 56 7NG H56 H21 H 0 1 N N N 19.655 -26.609 23.308 7.712 2.952 -2.517 H56 7NG 57 7NG H55 H22 H 0 1 N N N 18.228 -26.633 22.218 7.533 1.183 -2.428 H55 7NG 58 7NG H54 H23 H 0 1 N N N 19.835 -27.146 21.603 6.091 2.226 -2.398 H54 7NG 59 7NG H60 H24 H 0 1 N N N 14.471 -21.520 22.600 2.004 -3.586 -0.064 H60 7NG 60 7NG H61 H25 H 0 1 N N N 13.707 -20.414 20.553 -0.252 -5.285 0.007 H61 7NG 61 7NG H62 H26 H 0 1 N N N 12.117 -20.331 21.385 0.031 -4.797 -1.682 H62 7NG 62 7NG H65 H27 H 0 1 N N N 12.271 -22.313 19.936 1.201 -6.920 -1.161 H65 7NG 63 7NG H64 H28 H 0 1 N N N 13.727 -22.861 20.835 2.363 -5.624 -1.531 H64 7NG 64 7NG H63 H29 H 0 1 N N N 12.136 -22.778 21.666 2.081 -6.111 0.157 H63 7NG 65 # 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 7NG C33 C30 SING N N 1 7NG C36 C35 SING N N 2 7NG C35 N34 SING N N 3 7NG C30 C29 SING N N 4 7NG C30 C32 SING N N 5 7NG C30 N31 SING N N 6 7NG O28 C27 DOUB N N 7 7NG N34 C11 SING N N 8 7NG N31 C27 SING N N 9 7NG C27 C23 SING N N 10 7NG C11 N12 DOUB Y N 11 7NG C11 C10 SING Y N 12 7NG N12 C13 SING Y N 13 7NG C22 C23 DOUB Y N 14 7NG C22 C21 SING Y N 15 7NG C23 C24 SING Y N 16 7NG C10 C21 SING N N 17 7NG C10 C15 DOUB Y N 18 7NG C13 O16 SING Y N 19 7NG C13 C14 DOUB Y N 20 7NG C21 C26 DOUB Y N 21 7NG C24 C25 DOUB Y N 22 7NG O16 C7 SING Y N 23 7NG C26 C25 SING Y N 24 7NG C4 C3 DOUB Y N 25 7NG C4 C5 SING Y N 26 7NG C15 C14 SING Y N 27 7NG C14 C8 SING Y N 28 7NG C3 C2 SING Y N 29 7NG C7 C5 SING N N 30 7NG C7 C8 DOUB Y N 31 7NG C5 C6 DOUB Y N 32 7NG C8 C17 SING N N 33 7NG C2 F9 SING N N 34 7NG C2 C1 DOUB Y N 35 7NG C6 C1 SING Y N 36 7NG C17 O19 DOUB N N 37 7NG C17 N18 SING N N 38 7NG N18 C20 SING N N 39 7NG C15 H41 SING N N 40 7NG C20 H45 SING N N 41 7NG C20 H43 SING N N 42 7NG C20 H44 SING N N 43 7NG C22 H46 SING N N 44 7NG C24 H47 SING N N 45 7NG C33 H59 SING N N 46 7NG C33 H57 SING N N 47 7NG C33 H58 SING N N 48 7NG C1 H37 SING N N 49 7NG C3 H38 SING N N 50 7NG C4 H39 SING N N 51 7NG C6 H40 SING N N 52 7NG N18 H42 SING N N 53 7NG C25 H48 SING N N 54 7NG C26 H49 SING N N 55 7NG C29 H52 SING N N 56 7NG C29 H50 SING N N 57 7NG C29 H51 SING N N 58 7NG N31 H53 SING N N 59 7NG C32 H56 SING N N 60 7NG C32 H55 SING N N 61 7NG C32 H54 SING N N 62 7NG N34 H60 SING N N 63 7NG C35 H61 SING N N 64 7NG C35 H62 SING N N 65 7NG C36 H65 SING N N 66 7NG C36 H64 SING N N 67 7NG C36 H63 SING N N 68 # 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 7NG SMILES ACDLabs 12.01 "c24oc(c1ccc(cc1)F)c(C(=O)NC)c2cc(c3cccc(c3)C(=O)NC(C)(C)C)c(n4)NCC" 7NG InChI InChI 1.03 "InChI=1S/C28H29FN4O3/c1-6-31-24-20(17-8-7-9-18(14-17)25(34)33-28(2,3)4)15-21-22(26(35)30-5)23(36-27(21)32-24)16-10-12-19(29)13-11-16/h7-15H,6H2,1-5H3,(H,30,35)(H,31,32)(H,33,34)" 7NG InChIKey InChI 1.03 WDGCNGHMLOOKQZ-UHFFFAOYSA-N 7NG SMILES_CANONICAL CACTVS 3.385 "CCNc1nc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC(C)(C)C" 7NG SMILES CACTVS 3.385 "CCNc1nc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC(C)(C)C" 7NG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNc1c(cc2c(c(oc2n1)c3ccc(cc3)F)C(=O)NC)c4cccc(c4)C(=O)NC(C)(C)C" 7NG SMILES "OpenEye OEToolkits" 2.0.6 "CCNc1c(cc2c(c(oc2n1)c3ccc(cc3)F)C(=O)NC)c4cccc(c4)C(=O)NC(C)(C)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 7NG "SYSTEMATIC NAME" ACDLabs 12.01 "5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide" 7NG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[3-(~{tert}-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-~{N}-methyl-furo[2,3-b]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 7NG "Create component" 2016-11-21 RCSB 7NG "Initial release" 2017-03-15 RCSB #