data_4K5 # _chem_comp.id 4K5 _chem_comp.name "(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 F4 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-25 _chem_comp.pdbx_modified_date 2015-05-01 _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 455.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4K5 _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 4YZN _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 4K5 C4 C1 C 0 1 Y N N -8.345 12.579 16.608 4.071 -0.294 -0.130 C4 4K5 1 4K5 C5 C2 C 0 1 Y N N -9.283 11.908 15.733 3.946 1.084 0.063 C5 4K5 2 4K5 C6 C3 C 0 1 Y N N -10.613 12.312 15.876 2.678 1.620 0.179 C6 4K5 3 4K5 N1 N1 N 0 1 Y N N -11.007 13.342 16.687 1.626 0.818 0.104 N1 4K5 4 4K5 N3 N2 N 0 1 Y N N -8.813 13.634 17.346 2.973 -1.039 -0.196 N3 4K5 5 4K5 CAL C4 C 0 1 N N N -5.709 14.353 17.321 6.745 -2.992 -0.027 CAL 4K5 6 4K5 CAM C5 C 0 1 N N N -4.771 13.183 17.296 6.445 -2.802 -1.515 CAM 4K5 7 4K5 CBD C6 C 0 1 N N N -6.247 12.961 17.638 5.442 -2.320 -0.465 CBD 4K5 8 4K5 NAS N3 N 0 1 N N N -7.058 12.282 16.571 5.323 -0.875 -0.257 NAS 4K5 9 4K5 CBF C7 C 0 1 N N N -8.906 10.880 14.860 5.166 1.965 0.144 CBF 4K5 10 4K5 FAE F1 F 0 1 N N N -9.878 10.358 14.093 5.967 1.554 1.215 FAE 4K5 11 4K5 FAF F2 F 0 1 N N N -7.975 11.292 13.910 5.892 1.865 -1.047 FAF 4K5 12 4K5 FAD F3 F 0 1 N N N -8.293 9.845 15.390 4.770 3.292 0.340 FAD 4K5 13 4K5 C2 C8 C 0 1 Y N N -10.091 14.007 17.428 1.775 -0.486 -0.080 C2 4K5 14 4K5 NAR N4 N 0 1 N N N -10.536 15.007 18.155 0.649 -1.290 -0.153 NAR 4K5 15 4K5 CAY C9 C 0 1 Y N N -9.777 15.880 18.953 -0.616 -0.738 0.045 CAY 4K5 16 4K5 CAZ C10 C 0 1 Y N N -10.392 17.108 19.266 -1.609 -1.484 0.685 CAZ 4K5 17 4K5 CAI C11 C 0 1 Y N N -9.798 18.031 20.153 -2.861 -0.940 0.882 CAI 4K5 18 4K5 OAT O1 O 0 1 N N N -11.607 17.334 18.653 -1.341 -2.746 1.113 OAT 4K5 19 4K5 CAA C12 C 0 1 N N N -12.311 18.609 19.030 -2.402 -3.451 1.760 CAA 4K5 20 4K5 CAH C13 C 0 1 Y N N -8.559 15.581 19.581 -0.884 0.553 -0.390 CAH 4K5 21 4K5 CAW C14 C 0 1 Y N N -7.974 16.520 20.444 -2.135 1.104 -0.196 CAW 4K5 22 4K5 FAC F4 F 0 1 N N N -6.801 16.217 20.950 -2.394 2.360 -0.620 FAC 4K5 23 4K5 CBA C15 C 0 1 Y N N -8.554 17.768 20.708 -3.135 0.359 0.440 CBA 4K5 24 4K5 CAV C16 C 0 1 N N N -8.040 18.717 21.633 -4.472 0.943 0.648 CAV 4K5 25 4K5 OAB O2 O 0 1 N N N -8.524 18.689 22.780 -4.585 2.025 1.191 OAB 4K5 26 4K5 NBE N5 N 0 1 N N N -7.152 19.673 21.332 -5.570 0.278 0.236 NBE 4K5 27 4K5 CAN C17 C 0 1 N N N -6.765 20.624 22.451 -6.919 0.775 0.549 CAN 4K5 28 4K5 CAJ C18 C 0 1 N N N -5.343 21.200 22.317 -7.734 0.814 -0.748 CAJ 4K5 29 4K5 OAU O3 O 0 1 N N N -5.062 21.536 20.919 -7.661 -0.462 -1.389 OAU 4K5 30 4K5 CAK C19 C 0 1 N N N -5.121 20.349 20.030 -6.341 -0.842 -1.786 CAK 4K5 31 4K5 CAO C20 C 0 1 N N N -6.556 19.788 19.974 -5.455 -0.963 -0.546 CAO 4K5 32 4K5 H1 H1 H 0 1 N N N -11.371 11.783 15.317 2.546 2.681 0.329 H1 4K5 33 4K5 H2 H2 H 0 1 N N N -5.627 15.104 18.121 6.679 -4.003 0.375 H2 4K5 34 4K5 H3 H3 H 0 1 N N N -5.992 14.848 16.381 7.513 -2.359 0.417 H3 4K5 35 4K5 H4 H4 H 0 1 N N N -4.369 12.822 16.338 7.016 -2.044 -2.051 H4 4K5 36 4K5 H5 H5 H 0 1 N N N -4.005 13.077 18.078 6.182 -3.689 -2.092 H5 4K5 37 4K5 H6 H6 H 0 1 N N N -6.493 12.741 18.687 4.519 -2.889 -0.351 H6 4K5 38 4K5 H7 H7 H 0 1 N N N -6.960 11.293 16.682 6.120 -0.325 -0.208 H7 4K5 39 4K5 H8 H8 H 0 1 N N N -11.523 15.164 18.139 0.742 -2.237 -0.341 H8 4K5 40 4K5 H9 H9 H 0 1 N N N -10.314 18.947 20.401 -3.629 -1.516 1.376 H9 4K5 41 4K5 H10 H10 H 0 1 N N N -13.262 18.679 18.482 -2.056 -4.443 2.051 H10 4K5 42 4K5 H11 H11 H 0 1 N N N -12.510 18.612 20.112 -2.716 -2.901 2.647 H11 4K5 43 4K5 H12 H12 H 0 1 N N N -11.675 19.469 18.772 -3.245 -3.547 1.075 H12 4K5 44 4K5 H13 H13 H 0 1 N N N -8.074 14.633 19.401 -0.113 1.128 -0.881 H13 4K5 45 4K5 H14 H14 H 0 1 N N N -7.479 21.461 22.456 -7.399 0.107 1.265 H14 4K5 46 4K5 H15 H15 H 0 1 N N N -6.830 20.081 23.405 -6.852 1.778 0.971 H15 4K5 47 4K5 H16 H16 H 0 1 N N N -4.614 20.453 22.665 -8.774 1.047 -0.519 H16 4K5 48 4K5 H17 H17 H 0 1 N N N -5.259 22.108 22.933 -7.327 1.578 -1.411 H17 4K5 49 4K5 H18 H18 H 0 1 N N N -4.444 19.573 20.416 -6.379 -1.801 -2.303 H18 4K5 50 4K5 H19 H19 H 0 1 N N N -4.806 20.639 19.017 -5.929 -0.085 -2.453 H19 4K5 51 4K5 H20 H20 H 0 1 N N N -7.179 20.461 19.366 -4.418 -1.113 -0.849 H20 4K5 52 4K5 H21 H21 H 0 1 N N N -6.532 18.791 19.509 -5.786 -1.805 0.061 H21 4K5 53 # 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 4K5 FAF CBF SING N N 1 4K5 FAE CBF SING N N 2 4K5 CBF FAD SING N N 3 4K5 CBF C5 SING N N 4 4K5 C5 C6 DOUB Y N 5 4K5 C5 C4 SING Y N 6 4K5 C6 N1 SING Y N 7 4K5 NAS C4 SING N N 8 4K5 NAS CBD SING N N 9 4K5 C4 N3 DOUB Y N 10 4K5 N1 C2 DOUB Y N 11 4K5 CAM CAL SING N N 12 4K5 CAM CBD SING N N 13 4K5 CAL CBD SING N N 14 4K5 N3 C2 SING Y N 15 4K5 C2 NAR SING N N 16 4K5 NAR CAY SING N N 17 4K5 OAT CAA SING N N 18 4K5 OAT CAZ SING N N 19 4K5 CAY CAZ DOUB Y N 20 4K5 CAY CAH SING Y N 21 4K5 CAZ CAI SING Y N 22 4K5 CAH CAW DOUB Y N 23 4K5 CAO CAK SING N N 24 4K5 CAO NBE SING N N 25 4K5 CAK OAU SING N N 26 4K5 CAI CBA DOUB Y N 27 4K5 CAW CBA SING Y N 28 4K5 CAW FAC SING N N 29 4K5 CBA CAV SING N N 30 4K5 OAU CAJ SING N N 31 4K5 NBE CAV SING N N 32 4K5 NBE CAN SING N N 33 4K5 CAV OAB DOUB N N 34 4K5 CAJ CAN SING N N 35 4K5 C6 H1 SING N N 36 4K5 CAL H2 SING N N 37 4K5 CAL H3 SING N N 38 4K5 CAM H4 SING N N 39 4K5 CAM H5 SING N N 40 4K5 CBD H6 SING N N 41 4K5 NAS H7 SING N N 42 4K5 NAR H8 SING N N 43 4K5 CAI H9 SING N N 44 4K5 CAA H10 SING N N 45 4K5 CAA H11 SING N N 46 4K5 CAA H12 SING N N 47 4K5 CAH H13 SING N N 48 4K5 CAN H14 SING N N 49 4K5 CAN H15 SING N N 50 4K5 CAJ H16 SING N N 51 4K5 CAJ H17 SING N N 52 4K5 CAK H18 SING N N 53 4K5 CAK H19 SING N N 54 4K5 CAO H20 SING N N 55 4K5 CAO H21 SING N N 56 # 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 4K5 SMILES ACDLabs 12.01 "c1(nc(ncc1C(F)(F)F)Nc2c(cc(c(c2)F)C(=O)N3CCOCC3)OC)NC4CC4" 4K5 InChI InChI 1.03 "InChI=1S/C20H21F4N5O3/c1-31-16-8-12(18(30)29-4-6-32-7-5-29)14(21)9-15(16)27-19-25-10-13(20(22,23)24)17(28-19)26-11-2-3-11/h8-11H,2-7H2,1H3,(H2,25,26,27,28)" 4K5 InChIKey InChI 1.03 FKNAWDCGDQUZRV-UHFFFAOYSA-N 4K5 SMILES_CANONICAL CACTVS 3.385 "COc1cc(c(F)cc1Nc2ncc(c(NC3CC3)n2)C(F)(F)F)C(=O)N4CCOCC4" 4K5 SMILES CACTVS 3.385 "COc1cc(c(F)cc1Nc2ncc(c(NC3CC3)n2)C(F)(F)F)C(=O)N4CCOCC4" 4K5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(c(cc1Nc2ncc(c(n2)NC3CC3)C(F)(F)F)F)C(=O)N4CCOCC4" 4K5 SMILES "OpenEye OEToolkits" 1.9.2 "COc1cc(c(cc1Nc2ncc(c(n2)NC3CC3)C(F)(F)F)F)C(=O)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 4K5 "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone" 4K5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4K5 "Create component" 2015-03-25 EBI 4K5 "Initial release" 2015-05-06 RCSB #