data_L8Y # _chem_comp.id L8Y _chem_comp.name "4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 F N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-14 _chem_comp.pdbx_modified_date 2019-07-19 _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 380.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L8Y _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 6NZE _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 L8Y C13 C1 C 0 1 Y N N 8.606 -2.896 32.109 -4.105 -0.268 0.497 C13 L8Y 1 L8Y C18 C2 C 0 1 Y N N 15.312 -3.748 27.411 4.032 1.457 0.161 C18 L8Y 2 L8Y C17 C3 C 0 1 Y N N 15.031 -4.809 26.542 4.541 2.682 -0.280 C17 L8Y 3 L8Y C16 C4 C 0 1 Y N N 14.194 -5.845 26.937 3.797 3.468 -1.133 C16 L8Y 4 L8Y C15 C5 C 0 1 Y N N 13.599 -5.819 28.174 2.545 3.051 -1.557 C15 L8Y 5 L8Y C19 C6 C 0 1 N N N 16.447 -2.832 27.075 4.820 0.614 1.079 C19 L8Y 6 L8Y C11 C7 C 0 1 Y N N 8.282 -4.947 30.975 -6.354 0.476 0.237 C11 L8Y 7 L8Y C12 C8 C 0 1 Y N N 7.764 -3.929 31.738 -5.460 -0.551 0.515 C12 L8Y 8 L8Y C1 C9 C 0 1 Y N N 14.663 -0.781 31.100 0.407 -1.735 -0.188 C1 L8Y 9 L8Y C2 C10 C 0 1 Y N N 13.789 -0.086 31.934 -0.970 -1.940 -0.289 C2 L8Y 10 L8Y N1 N1 N 0 1 Y N N 12.529 -0.456 32.187 -1.810 -0.936 -0.161 N1 L8Y 11 L8Y C3 C11 C 0 1 Y N N 12.071 -1.549 31.587 -1.395 0.305 0.068 C3 L8Y 12 L8Y C4 C12 C 0 1 Y N N 12.854 -2.318 30.713 -0.042 0.597 0.182 C4 L8Y 13 L8Y C5 C13 C 0 1 Y N N 14.178 -1.946 30.459 0.886 -0.429 0.054 C5 L8Y 14 L8Y N2 N2 N 0 1 N N N 15.014 -2.700 29.600 2.246 -0.177 0.162 N2 L8Y 15 L8Y N3 N3 N 0 1 N N N 10.757 -1.853 31.934 -2.327 1.324 0.194 N3 L8Y 16 L8Y C6 C14 C 0 1 N N N 16.022 -0.236 30.789 1.344 -2.862 -0.326 C6 L8Y 17 L8Y N4 N4 N 0 1 N N N 16.551 0.636 31.648 0.882 -4.086 -0.650 N4 L8Y 18 L8Y O1 O1 O 0 1 N N N 16.598 -0.574 29.764 2.534 -2.689 -0.148 O1 L8Y 19 L8Y C7 C15 C 0 1 N N N 17.754 1.379 31.336 1.814 -5.208 -0.788 C7 L8Y 20 L8Y C8 C16 C 0 1 Y N N 14.692 -3.716 28.678 2.764 1.038 -0.270 C8 L8Y 21 L8Y C9 C17 C 0 1 Y N N 9.926 -2.894 31.624 -3.687 1.026 0.209 C9 L8Y 22 L8Y N5 N5 N 0 1 Y N N 10.420 -3.879 30.870 -4.570 1.978 -0.050 N5 L8Y 23 L8Y C10 C18 C 0 1 Y N N 9.618 -4.909 30.576 -5.867 1.739 -0.047 C10 L8Y 24 L8Y F1 F1 F 0 1 N N N 7.480 -6.002 30.663 -7.685 0.243 0.243 F1 L8Y 25 L8Y C14 C19 C 0 1 Y N N 13.849 -4.770 29.052 2.029 1.845 -1.130 C14 L8Y 26 L8Y N6 N6 N 0 1 N N N 16.355 -2.106 25.959 6.071 0.978 1.422 N6 L8Y 27 L8Y O2 O2 O 0 1 N N N 17.430 -2.765 27.831 4.340 -0.410 1.527 O2 L8Y 28 L8Y H11 H1 H 0 1 N N N 8.257 -2.107 32.758 -3.382 -1.042 0.709 H11 L8Y 29 L8Y H15 H2 H 0 1 N N N 15.469 -4.822 25.555 5.515 3.012 0.048 H15 L8Y 30 L8Y H14 H3 H 0 1 N N N 14.011 -6.674 26.269 4.192 4.414 -1.473 H14 L8Y 31 L8Y H13 H4 H 0 1 N N N 12.933 -6.617 28.467 1.970 3.674 -2.225 H13 L8Y 32 L8Y H10 H5 H 0 1 N N N 6.727 -3.935 32.040 -5.813 -1.546 0.739 H10 L8Y 33 L8Y H1 H6 H 0 1 N N N 14.154 0.813 32.408 -1.349 -2.934 -0.475 H1 L8Y 34 L8Y H2 H7 H 0 1 N N N 12.436 -3.193 30.238 0.285 1.610 0.368 H2 L8Y 35 L8Y H3 H8 H 0 1 N N N 15.987 -2.476 29.657 2.835 -0.850 0.538 H3 L8Y 36 L8Y H4 H9 H 0 1 N N N 10.335 -1.171 32.532 -2.031 2.245 0.271 H4 L8Y 37 L8Y H5 H10 H 0 1 N N N 16.105 0.781 32.531 -0.068 -4.224 -0.792 H5 L8Y 38 L8Y H6 H11 H 0 1 N N N 18.010 2.036 32.181 1.261 -6.109 -1.051 H6 L8Y 39 L8Y H7 H12 H 0 1 N N N 18.581 0.677 31.154 2.539 -4.984 -1.571 H7 L8Y 40 L8Y H8 H13 H 0 1 N N N 17.585 1.989 30.436 2.336 -5.365 0.156 H8 L8Y 41 L8Y H9 H14 H 0 1 N N N 10.018 -5.738 30.011 -6.558 2.540 -0.264 H9 L8Y 42 L8Y H12 H15 H 0 1 N N N 13.390 -4.768 30.029 1.053 1.527 -1.465 H12 L8Y 43 L8Y H16 H16 H 0 1 N N N 17.094 -1.481 25.707 6.454 1.794 1.065 H16 L8Y 44 L8Y H17 H17 H 0 1 N N N 15.547 -2.187 25.375 6.589 0.423 2.026 H17 L8Y 45 # # 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 L8Y N6 C19 SING N N 1 L8Y C17 C16 DOUB Y N 2 L8Y C17 C18 SING Y N 3 L8Y C16 C15 SING Y N 4 L8Y C19 C18 SING N N 5 L8Y C19 O2 DOUB N N 6 L8Y C18 C8 DOUB Y N 7 L8Y C15 C14 DOUB Y N 8 L8Y C8 C14 SING Y N 9 L8Y C8 N2 SING N N 10 L8Y N2 C5 SING N N 11 L8Y O1 C6 DOUB N N 12 L8Y C5 C4 DOUB Y N 13 L8Y C5 C1 SING Y N 14 L8Y C10 N5 DOUB Y N 15 L8Y C10 C11 SING Y N 16 L8Y F1 C11 SING N N 17 L8Y C4 C3 SING Y N 18 L8Y C6 C1 SING N N 19 L8Y C6 N4 SING N N 20 L8Y N5 C9 SING Y N 21 L8Y C11 C12 DOUB Y N 22 L8Y C1 C2 DOUB Y N 23 L8Y C7 N4 SING N N 24 L8Y C3 N3 SING N N 25 L8Y C3 N1 DOUB Y N 26 L8Y C9 N3 SING N N 27 L8Y C9 C13 DOUB Y N 28 L8Y C12 C13 SING Y N 29 L8Y C2 N1 SING Y N 30 L8Y C13 H11 SING N N 31 L8Y C17 H15 SING N N 32 L8Y C16 H14 SING N N 33 L8Y C15 H13 SING N N 34 L8Y C12 H10 SING N N 35 L8Y C2 H1 SING N N 36 L8Y C4 H2 SING N N 37 L8Y N2 H3 SING N N 38 L8Y N3 H4 SING N N 39 L8Y N4 H5 SING N N 40 L8Y C7 H6 SING N N 41 L8Y C7 H7 SING N N 42 L8Y C7 H8 SING N N 43 L8Y C10 H9 SING N N 44 L8Y C14 H12 SING N N 45 L8Y N6 H16 SING N N 46 L8Y N6 H17 SING N N 47 # # 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 L8Y SMILES ACDLabs 12.01 "c1cc(cnc1Nc2ncc(c(c2)Nc3c(cccc3)C(=O)N)C(NC)=O)F" L8Y InChI InChI 1.03 "InChI=1S/C19H17FN6O2/c1-22-19(28)13-10-24-17(26-16-7-6-11(20)9-23-16)8-15(13)25-14-5-3-2-4-12(14)18(21)27/h2-10H,1H3,(H2,21,27)(H,22,28)(H2,23,24,25,26)" L8Y InChIKey InChI 1.03 FFYLSLMDLCQSRS-UHFFFAOYSA-N L8Y SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc3ccccc3C(N)=O" L8Y SMILES CACTVS 3.385 "CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc3ccccc3C(N)=O" L8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cnc(cc1Nc2ccccc2C(=O)N)Nc3ccc(cn3)F" L8Y SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cnc(cc1Nc2ccccc2C(=O)N)Nc3ccc(cn3)F" # # 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 L8Y "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide" L8Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(2-aminocarbonylphenyl)amino]-6-[(5-fluoranylpyridin-2-yl)amino]-~{N}-methyl-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 L8Y "Create component" 2019-02-14 RCSB L8Y "Initial release" 2019-07-24 RCSB ##