data_6K7 # _chem_comp.id 6K7 _chem_comp.name "[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 Cl F3 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-21 _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 458.865 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6K7 _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 5JHA _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 6K7 C4 C1 C 0 1 Y N N 22.278 -3.469 22.195 -1.793 -1.736 0.322 C4 6K7 1 6K7 C5 C2 C 0 1 Y N N 23.546 -4.007 21.845 -2.158 -0.403 0.508 C5 6K7 2 6K7 C6 C3 C 0 1 Y N N 24.429 -3.202 21.082 -1.168 0.573 0.417 C6 6K7 3 6K7 N1 N1 N 0 1 Y N N 24.024 -1.961 20.722 0.086 0.202 0.156 N1 6K7 4 6K7 N3 N2 N 0 1 Y N N 21.957 -2.212 21.785 -0.520 -2.029 0.070 N3 6K7 5 6K7 FAB F1 F 0 1 N N N 24.207 -3.484 18.270 -1.045 1.531 -2.241 FAB 6K7 6 6K7 CAG C4 C 0 1 N N N 25.498 -3.138 18.197 -0.352 2.549 -1.577 CAG 6K7 7 6K7 FAF F2 F 0 1 N N N 26.007 -3.616 17.059 0.915 2.085 -1.207 FAF 6K7 8 6K7 FAK F3 F 0 1 N N N 25.611 -1.801 18.200 -0.215 3.652 -2.427 FAK 6K7 9 6K7 CAH C5 C 0 1 Y N N 26.302 -3.698 19.340 -1.117 2.956 -0.345 CAH 6K7 10 6K7 CAC C6 C 0 1 Y N N 27.601 -4.205 19.085 -1.457 4.276 -0.128 CAC 6K7 11 6K7 CAD C7 C 0 1 Y N N 28.348 -4.717 20.139 -2.165 4.616 1.022 CAD 6K7 12 6K7 NAA N3 N 0 1 N N N 29.660 -5.233 19.888 -2.512 5.941 1.247 NAA 6K7 13 6K7 NAE N4 N 0 1 Y N N 27.867 -4.733 21.370 -2.512 3.691 1.905 NAE 6K7 14 6K7 CAJ C8 C 0 1 Y N N 26.655 -4.266 21.658 -2.205 2.421 1.735 CAJ 6K7 15 6K7 CAI C9 C 0 1 Y N N 25.827 -3.730 20.677 -1.505 2.004 0.606 CAI 6K7 16 6K7 C2 C10 C 0 1 Y N N 22.819 -1.499 21.072 0.394 -1.074 -0.015 C2 6K7 17 6K7 NAU N5 N 0 1 N N N 22.450 -0.148 20.641 1.706 -1.420 -0.284 NAU 6K7 18 6K7 CAZ C11 C 0 1 N N N 23.049 0.863 19.754 2.329 -2.088 0.880 CAZ 6K7 19 6K7 CAV C12 C 0 1 N N N 21.405 0.825 20.986 2.605 -0.256 -0.122 CAV 6K7 20 6K7 CBA C13 C 0 1 N N N 21.818 1.652 19.844 3.570 -1.230 0.579 CBA 6K7 21 6K7 CBD C14 C 0 1 N N N 20.940 1.489 18.595 4.568 -1.900 -0.368 CBD 6K7 22 6K7 CL CL1 CL 0 0 N N N 19.242 1.732 18.924 5.970 -0.800 -0.641 CLBE 6K7 23 6K7 CBB C15 C 0 1 N N N 22.098 3.084 20.208 4.234 -0.646 1.828 CBB 6K7 24 6K7 OBC O1 O 0 1 N N N 20.891 3.713 20.583 5.371 0.130 1.445 OBC 6K7 25 6K7 NAR N6 N 0 1 N N N 21.354 -4.254 22.971 -2.742 -2.742 0.404 NAR 6K7 26 6K7 CAS C16 C 0 1 N N N 21.811 -5.355 23.723 -2.134 -4.061 0.175 CAS 6K7 27 6K7 CAT C17 C 0 1 N N N 20.925 -5.690 24.904 -3.204 -5.144 0.333 CAT 6K7 28 6K7 OAY O2 O 0 1 N N N 19.546 -5.728 24.565 -4.280 -4.880 -0.570 OAY 6K7 29 6K7 CAX C18 C 0 1 N N N 19.137 -4.525 23.925 -4.896 -3.605 -0.375 CAX 6K7 30 6K7 CAW C19 C 0 1 N N N 19.972 -4.249 22.693 -3.844 -2.505 -0.540 CAW 6K7 31 6K7 H5 H1 H 0 1 N N N 23.829 -5.003 22.152 -3.182 -0.135 0.718 H5 6K7 32 6K7 HAC H2 H 0 1 N N N 28.005 -4.193 18.084 -1.178 5.036 -0.843 HAC 6K7 33 6K7 H5T H3 H 0 1 N N N 30.060 -5.559 20.745 -2.261 6.623 0.604 H5T 6K7 34 6K7 HAA H4 H 0 1 N N N 29.601 -5.991 19.238 -3.004 6.185 2.046 HAA 6K7 35 6K7 HAJ H5 H 0 1 N N N 26.305 -4.304 22.679 -2.505 1.695 2.477 HAJ 6K7 36 6K7 HAZ2 H6 H 0 0 N N N 23.277 0.497 18.742 1.850 -1.850 1.830 HAZ2 6K7 37 6K7 HAZ1 H7 H 0 0 N N N 23.936 1.361 20.172 2.489 -3.157 0.739 HAZ1 6K7 38 6K7 HAV1 H8 H 0 0 N N N 21.543 1.307 21.965 2.987 0.139 -1.064 HAV1 6K7 39 6K7 HAV2 H9 H 0 0 N N N 20.380 0.432 20.911 2.207 0.518 0.533 HAV2 6K7 40 6K7 HBD1 H10 H 0 0 N N N 21.079 0.473 18.198 4.918 -2.833 0.074 HBD1 6K7 41 6K7 HBD2 H11 H 0 0 N N N 21.261 2.224 17.842 4.080 -2.110 -1.320 HBD2 6K7 42 6K7 HBB2 H12 H 0 0 N N N 22.807 3.118 21.048 3.521 -0.012 2.355 HBB2 6K7 43 6K7 HBB1 H13 H 0 0 N N N 22.531 3.606 19.342 4.552 -1.458 2.483 HBB1 6K7 44 6K7 HBC H14 H 0 1 N N N 21.064 4.618 20.814 5.841 0.531 2.188 HBC 6K7 45 6K7 HAS2 H15 H 0 0 N N N 21.857 -6.233 23.062 -1.722 -4.101 -0.833 HAS2 6K7 46 6K7 HAS1 H16 H 0 0 N N N 22.819 -5.126 24.098 -1.338 -4.226 0.901 HAS1 6K7 47 6K7 HAT2 H17 H 0 0 N N N 21.218 -6.676 25.295 -2.770 -6.119 0.108 HAT2 6K7 48 6K7 HAT1 H18 H 0 0 N N N 21.074 -4.928 25.683 -3.577 -5.140 1.357 HAT1 6K7 49 6K7 HAX1 H19 H 0 0 N N N 19.249 -3.688 24.630 -5.687 -3.466 -1.112 HAX1 6K7 50 6K7 HAX2 H20 H 0 0 N N N 18.081 -4.617 23.630 -5.320 -3.555 0.628 HAX2 6K7 51 6K7 HAW1 H21 H 0 0 N N N 19.695 -3.263 22.292 -4.296 -1.535 -0.336 HAW1 6K7 52 6K7 HAW2 H22 H 0 0 N N N 19.760 -5.023 21.941 -3.459 -2.520 -1.560 HAW2 6K7 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 6K7 FAF CAG SING N N 1 6K7 CAG FAK SING N N 2 6K7 CAG FAB SING N N 3 6K7 CAG CAH SING N N 4 6K7 CBD CL SING N N 5 6K7 CBD CBA SING N N 6 6K7 CAC CAH DOUB Y N 7 6K7 CAC CAD SING Y N 8 6K7 CAH CAI SING Y N 9 6K7 CAZ CBA SING N N 10 6K7 CAZ NAU SING N N 11 6K7 CBA CBB SING N N 12 6K7 CBA CAV SING N N 13 6K7 NAA CAD SING N N 14 6K7 CAD NAE DOUB Y N 15 6K7 CBB OBC SING N N 16 6K7 NAU CAV SING N N 17 6K7 NAU C2 SING N N 18 6K7 CAI C6 SING N N 19 6K7 CAI CAJ DOUB Y N 20 6K7 N1 C2 DOUB Y N 21 6K7 N1 C6 SING Y N 22 6K7 C2 N3 SING Y N 23 6K7 C6 C5 DOUB Y N 24 6K7 NAE CAJ SING Y N 25 6K7 N3 C4 DOUB Y N 26 6K7 C5 C4 SING Y N 27 6K7 C4 NAR SING N N 28 6K7 CAW NAR SING N N 29 6K7 CAW CAX SING N N 30 6K7 NAR CAS SING N N 31 6K7 CAS CAT SING N N 32 6K7 CAX OAY SING N N 33 6K7 OAY CAT SING N N 34 6K7 C5 H5 SING N N 35 6K7 CAC HAC SING N N 36 6K7 NAA H5T SING N N 37 6K7 NAA HAA SING N N 38 6K7 CAJ HAJ SING N N 39 6K7 CAZ HAZ2 SING N N 40 6K7 CAZ HAZ1 SING N N 41 6K7 CAV HAV1 SING N N 42 6K7 CAV HAV2 SING N N 43 6K7 CBD HBD1 SING N N 44 6K7 CBD HBD2 SING N N 45 6K7 CBB HBB2 SING N N 46 6K7 CBB HBB1 SING N N 47 6K7 OBC HBC SING N N 48 6K7 CAS HAS2 SING N N 49 6K7 CAS HAS1 SING N N 50 6K7 CAT HAT2 SING N N 51 6K7 CAT HAT1 SING N N 52 6K7 CAX HAX1 SING N N 53 6K7 CAX HAX2 SING N N 54 6K7 CAW HAW1 SING N N 55 6K7 CAW HAW2 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 6K7 SMILES ACDLabs 12.01 "c2(N1CCOCC1)cc(nc(n2)N3CC(C3)(CO)CCl)c4c(C(F)(F)F)cc(nc4)N" 6K7 InChI InChI 1.03 "InChI=1S/C19H22ClF3N6O2/c20-8-18(11-30)9-29(10-18)17-26-14(6-16(27-17)28-1-3-31-4-2-28)12-7-25-15(24)5-13(12)19(21,22)23/h5-7,30H,1-4,8-11H2,(H2,24,25)" 6K7 InChIKey InChI 1.03 JQPAIKDXQCXSKJ-UHFFFAOYSA-N 6K7 SMILES_CANONICAL CACTVS 3.385 "Nc1cc(c(cn1)c2cc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F" 6K7 SMILES CACTVS 3.385 "Nc1cc(c(cn1)c2cc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F" 6K7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(c(cnc1N)c2cc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F" 6K7 SMILES "OpenEye OEToolkits" 2.0.4 "c1c(c(cnc1N)c2cc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)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 6K7 "SYSTEMATIC NAME" ACDLabs 12.01 "[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol" 6K7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[1-[4-[6-azanyl-4-(trifluoromethyl)pyridin-3-yl]-6-morpholin-4-yl-pyrimidin-2-yl]-3-(chloromethyl)azetidin-3-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6K7 "Create component" 2016-04-21 EBI 6K7 "Initial release" 2017-03-15 RCSB #