data_NKY # _chem_comp.id NKY _chem_comp.name "3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-triazol-3-yl]amino}-N-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 F N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-20 _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 384.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NKY _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 6P12 _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 NKY C18 C1 C 0 1 Y N N 37.900 -18.535 11.096 -3.177 0.475 0.414 C18 NKY 1 NKY C19 C2 C 0 1 Y N N 37.429 -17.983 12.287 -4.559 0.485 0.231 C19 NKY 2 NKY C25 C3 C 0 1 Y N N 37.018 -15.928 11.041 -4.536 2.889 0.200 C25 NKY 3 NKY C22 C4 C 0 1 N N N 36.598 -19.698 15.809 -7.383 -2.037 -0.106 C22 NKY 4 NKY C15 C5 C 0 1 Y N N 38.504 -18.112 7.347 -0.327 0.642 0.137 C15 NKY 5 NKY C12 C6 C 0 1 Y N N 38.857 -18.109 5.135 0.195 -1.172 -0.934 C12 NKY 6 NKY C10 C7 C 0 1 N N N 37.990 -15.736 4.724 2.593 -1.131 -0.575 C10 NKY 7 NKY O28 O1 O 0 1 N N N 38.206 -15.782 3.536 2.787 -2.106 -1.274 O28 NKY 8 NKY C02 C8 C 0 1 Y N N 36.037 -14.390 5.671 4.146 -0.965 1.366 C02 NKY 9 NKY C03 C9 C 0 1 Y N N 35.441 -13.264 6.288 5.205 -0.356 2.010 C03 NKY 10 NKY C04 C10 C 0 1 Y N N 36.268 -12.199 6.639 5.848 0.723 1.430 C04 NKY 11 NKY C05 C11 C 0 1 Y N N 37.649 -12.262 6.381 5.438 1.204 0.200 C05 NKY 12 NKY C06 C12 C 0 1 Y N N 38.221 -13.396 5.768 4.378 0.607 -0.463 C06 NKY 13 NKY C08 C13 C 0 1 N N N 40.469 -12.548 6.096 4.691 2.198 -2.198 C08 NKY 14 NKY C09 C14 C 0 1 Y N N 37.420 -14.492 5.378 3.721 -0.488 0.120 C09 NKY 15 NKY C17 C15 C 0 1 Y N N 37.954 -17.868 9.869 -2.484 1.674 0.495 C17 NKY 16 NKY C20 C16 C 0 1 N N N 37.438 -18.877 13.523 -5.306 -0.788 0.151 C20 NKY 17 NKY C24 C17 C 0 1 Y N N 36.979 -16.655 12.248 -5.236 1.702 0.124 C24 NKY 18 NKY C26 C18 C 0 1 Y N N 37.500 -16.526 9.854 -3.167 2.879 0.393 C26 NKY 19 NKY F01 F1 F 0 1 N N N 35.242 -15.380 5.349 3.524 -2.022 1.934 F01 NKY 20 NKY N11 N1 N 0 1 Y N N 38.311 -16.864 5.530 1.347 -0.638 -0.436 N11 NKY 21 NKY N13 N2 N 0 1 N N N 39.180 -18.400 3.821 0.091 -2.328 -1.679 N13 NKY 22 NKY N14 N3 N 0 1 Y N N 38.990 -18.899 6.241 -0.798 -0.388 -0.576 N14 NKY 23 NKY N16 N4 N 0 1 N N N 38.470 -18.566 8.686 -1.098 1.669 0.679 N16 NKY 24 NKY N21 N5 N 0 1 N N N 36.558 -18.783 14.640 -6.642 -0.776 -0.026 N21 NKY 25 NKY N27 N6 N 0 1 Y N N 38.103 -16.894 6.915 0.974 0.530 0.251 N27 NKY 26 NKY O07 O2 O 0 1 N N N 39.574 -13.487 5.503 3.976 1.079 -1.669 O07 NKY 27 NKY O23 O3 O 0 1 N N N 38.264 -19.788 13.547 -4.715 -1.846 0.244 O23 NKY 28 NKY H1 H1 H 0 1 N N N 38.250 -19.556 11.124 -2.648 -0.463 0.498 H1 NKY 29 NKY H2 H2 H 0 1 N N N 36.676 -14.904 11.023 -5.062 3.829 0.117 H2 NKY 30 NKY H3 H3 H 0 1 N N N 35.816 -19.410 16.527 -7.245 -2.599 0.818 H3 NKY 31 NKY H4 H4 H 0 1 N N N 36.424 -20.731 15.472 -8.443 -1.828 -0.250 H4 NKY 32 NKY H5 H5 H 0 1 N N N 37.583 -19.631 16.293 -7.011 -2.624 -0.946 H5 NKY 33 NKY H6 H6 H 0 1 N N N 34.379 -13.231 6.481 5.533 -0.724 2.971 H6 NKY 34 NKY H7 H7 H 0 1 N N N 35.847 -11.323 7.110 6.675 1.193 1.941 H7 NKY 35 NKY H8 H8 H 0 1 N N N 38.280 -11.430 6.656 5.946 2.047 -0.244 H8 NKY 36 NKY H9 H9 H 0 1 N N N 41.498 -12.770 5.777 4.608 3.040 -1.512 H9 NKY 37 NKY H10 H10 H 0 1 N N N 40.198 -11.531 5.777 5.740 1.932 -2.323 H10 NKY 38 NKY H11 H11 H 0 1 N N N 40.401 -12.619 7.192 4.268 2.474 -3.165 H11 NKY 39 NKY H12 H12 H 0 1 N N N 36.601 -16.188 13.146 -6.305 1.714 -0.026 H12 NKY 40 NKY H13 H13 H 0 1 N N N 37.522 -15.959 8.935 -2.626 3.812 0.455 H13 NKY 41 NKY H14 H14 H 0 1 N N N 39.551 -19.327 3.766 0.887 -2.841 -1.892 H14 NKY 42 NKY H15 H15 H 0 1 N N N 38.359 -18.336 3.254 -0.777 -2.628 -1.990 H15 NKY 43 NKY H16 H16 H 0 1 N N N 38.845 -19.479 8.847 -0.674 2.380 1.183 H16 NKY 44 NKY H17 H17 H 0 1 N N N 35.871 -18.056 14.636 -7.114 0.069 -0.101 H17 NKY 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 NKY O28 C10 DOUB N N 1 NKY N13 C12 SING N N 2 NKY C10 C09 SING N N 3 NKY C10 N11 SING N N 4 NKY C12 N11 SING Y N 5 NKY C12 N14 DOUB Y N 6 NKY F01 C02 SING N N 7 NKY C09 C02 DOUB Y N 8 NKY C09 C06 SING Y N 9 NKY O07 C06 SING N N 10 NKY O07 C08 SING N N 11 NKY N11 N27 SING Y N 12 NKY C02 C03 SING Y N 13 NKY C06 C05 DOUB Y N 14 NKY N14 C15 SING Y N 15 NKY C03 C04 DOUB Y N 16 NKY C05 C04 SING Y N 17 NKY N27 C15 DOUB Y N 18 NKY C15 N16 SING N N 19 NKY N16 C17 SING N N 20 NKY C26 C17 DOUB Y N 21 NKY C26 C25 SING Y N 22 NKY C17 C18 SING Y N 23 NKY C25 C24 DOUB Y N 24 NKY C18 C19 DOUB Y N 25 NKY C24 C19 SING Y N 26 NKY C19 C20 SING N N 27 NKY C20 O23 DOUB N N 28 NKY C20 N21 SING N N 29 NKY N21 C22 SING N N 30 NKY C18 H1 SING N N 31 NKY C25 H2 SING N N 32 NKY C22 H3 SING N N 33 NKY C22 H4 SING N N 34 NKY C22 H5 SING N N 35 NKY C03 H6 SING N N 36 NKY C04 H7 SING N N 37 NKY C05 H8 SING N N 38 NKY C08 H9 SING N N 39 NKY C08 H10 SING N N 40 NKY C08 H11 SING N N 41 NKY C24 H12 SING N N 42 NKY C26 H13 SING N N 43 NKY N13 H14 SING N N 44 NKY N13 H15 SING N N 45 NKY N16 H16 SING N N 46 NKY N21 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 NKY SMILES ACDLabs 12.01 "c1c(C(=O)NC)cccc1Nc3nc(n(C(c2c(cccc2OC)F)=O)n3)N" NKY InChI InChI 1.03 "InChI=1S/C18H17FN6O3/c1-21-15(26)10-5-3-6-11(9-10)22-18-23-17(20)25(24-18)16(27)14-12(19)7-4-8-13(14)28-2/h3-9H,1-2H3,(H,21,26)(H3,20,22,23,24)" NKY InChIKey InChI 1.03 IKMWNWITXAECMQ-UHFFFAOYSA-N NKY SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cccc(Nc2nn(c(N)n2)C(=O)c3c(F)cccc3OC)c1" NKY SMILES CACTVS 3.385 "CNC(=O)c1cccc(Nc2nn(c(N)n2)C(=O)c3c(F)cccc3OC)c1" NKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cccc(c1)Nc2nc(n(n2)C(=O)c3c(cccc3F)OC)N" NKY SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cccc(c1)Nc2nc(n(n2)C(=O)c3c(cccc3F)OC)N" # # 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 NKY "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-triazol-3-yl]amino}-N-methylbenzamide" NKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[5-azanyl-1-(2-fluoranyl-6-methoxy-phenyl)carbonyl-1,2,4-triazol-3-yl]amino]-~{N}-methyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NKY "Create component" 2019-05-20 RCSB NKY "Initial release" 2019-07-24 RCSB ##