data_6K5 # _chem_comp.id 6K5 _chem_comp.name "[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 Cl F3 N7 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 459.853 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6K5 _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 5JHB _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 6K5 FAB F1 F 0 1 N N N 24.802 -5.047 16.933 -4.576 1.857 -0.361 FAB 6K5 1 6K5 CAG C1 C 0 1 N N N 24.286 -4.707 18.128 -3.323 1.249 -0.221 CAG 6K5 2 6K5 FAF F2 F 0 1 N N N 22.990 -5.040 18.057 -3.349 0.374 0.871 FAF 6K5 3 6K5 FAK F3 F 0 1 N N N 24.278 -3.351 18.083 -3.019 0.534 -1.384 FAK 6K5 4 6K5 CAH C2 C 0 1 Y N N 24.988 -5.320 19.335 -2.275 2.306 0.008 CAH 6K5 5 6K5 CAC C3 C 0 1 Y N N 26.306 -5.794 19.105 -2.617 3.642 0.058 CAC 6K5 6 6K5 CAD C4 C 0 1 Y N N 27.039 -6.375 20.172 -1.621 4.592 0.271 CAD 6K5 7 6K5 NAA N1 N 0 1 N N N 28.332 -6.863 20.022 -1.957 5.937 0.324 NAA 6K5 8 6K5 NAE N2 N 0 1 Y N N 26.416 -6.446 21.406 -0.356 4.228 0.425 NAE 6K5 9 6K5 CAJ C5 C 0 1 Y N N 25.156 -5.967 21.544 0.012 2.964 0.383 CAJ 6K5 10 6K5 CAI C6 C 0 1 Y N N 24.315 -5.363 20.582 -0.929 1.957 0.180 CAI 6K5 11 6K5 CAM C7 C 0 1 Y N N 22.859 -4.855 20.918 -0.511 0.536 0.141 CAM 6K5 12 6K5 NAN N3 N 0 1 Y N N 22.106 -5.640 21.780 -1.416 -0.418 -0.059 NAN 6K5 13 6K5 NAL N4 N 0 1 Y N N 22.380 -3.674 20.370 0.770 0.215 0.300 NAL 6K5 14 6K5 CAO C8 C 0 1 Y N N 21.071 -3.273 20.713 1.145 -1.060 0.264 CAO 6K5 15 6K5 NAU N5 N 0 1 N N N 20.457 -2.051 20.197 2.474 -1.394 0.430 NAU 6K5 16 6K5 CAZ C9 C 0 1 N N N 19.788 -0.848 20.841 3.300 -0.189 0.631 CAZ 6K5 17 6K5 CAV C10 C 0 1 N N N 19.941 -1.622 18.861 3.141 -1.566 -0.874 CAV 6K5 18 6K5 CBA C11 C 0 1 N N N 19.258 -0.312 19.451 4.352 -0.825 -0.289 CBA 6K5 19 6K5 CBD C12 C 0 1 N N N 17.735 -0.275 19.196 5.013 0.158 -1.258 CBD 6K5 20 6K5 CL CL1 CL 0 0 N N N 16.648 -0.714 20.671 6.412 0.953 -0.445 CLBE 6K5 21 6K5 CBB C13 C 0 1 N N N 19.918 1.002 18.920 5.351 -1.730 0.434 CBB 6K5 22 6K5 OBC O1 O 0 1 N N N 19.638 2.055 19.806 6.432 -0.941 0.936 OBC 6K5 23 6K5 NAP N6 N 0 1 Y N N 20.294 -4.034 21.570 0.239 -2.014 0.070 NAP 6K5 24 6K5 CAQ C14 C 0 1 Y N N 20.835 -5.206 22.084 -1.040 -1.693 -0.094 CAQ 6K5 25 6K5 NAR N7 N 0 1 N N N 19.909 -5.932 23.000 -1.979 -2.683 -0.301 NAR 6K5 26 6K5 CAS C15 C 0 1 N N N 20.184 -7.356 23.400 -3.324 -2.111 -0.456 CAS 6K5 27 6K5 CAT C16 C 0 1 N N N 19.264 -7.814 24.573 -4.322 -3.236 -0.742 CAT 6K5 28 6K5 OAY O2 O 0 1 N N N 17.908 -7.590 24.327 -4.262 -4.199 0.313 OAY 6K5 29 6K5 CAX C17 C 0 1 N N N 17.613 -6.259 24.015 -2.967 -4.778 0.492 CAX 6K5 30 6K5 CAW C18 C 0 1 N N N 18.429 -5.771 22.788 -1.955 -3.668 0.791 CAW 6K5 31 6K5 HAC1 H1 H 0 0 N N N 26.749 -5.713 18.123 -3.646 3.947 -0.066 HAC1 6K5 32 6K5 HAA1 H2 H 0 0 N N N 28.656 -7.225 20.896 -2.882 6.210 0.212 HAA1 6K5 33 6K5 HAA2 H3 H 0 0 N N N 28.336 -7.592 19.337 -1.269 6.603 0.472 HAA2 6K5 34 6K5 HAJ1 H4 H 0 0 N N N 24.733 -6.060 22.533 1.052 2.706 0.512 HAJ1 6K5 35 6K5 HAZ2 H5 H 0 0 N N N 20.494 -0.165 21.335 2.854 0.717 0.220 HAZ2 6K5 36 6K5 HAZ1 H6 H 0 0 N N N 18.985 -1.116 21.544 3.640 -0.063 1.659 HAZ1 6K5 37 6K5 HAV1 H7 H 0 0 N N N 19.222 -2.330 18.422 3.348 -2.608 -1.121 HAV1 6K5 38 6K5 HAV2 H8 H 0 0 N N N 20.737 -1.409 18.133 2.654 -1.028 -1.686 HAV2 6K5 39 6K5 HBD1 H9 H 0 0 N N N 17.471 0.743 18.873 5.362 -0.380 -2.139 HBD1 6K5 40 6K5 HBD2 H10 H 0 0 N N N 17.510 -0.986 18.387 4.288 0.915 -1.558 HBD2 6K5 41 6K5 HBB1 H11 H 0 0 N N N 21.007 0.863 18.848 4.853 -2.233 1.263 HBB1 6K5 42 6K5 HBB2 H12 H 0 0 N N N 19.512 1.241 17.926 5.738 -2.474 -0.263 HBB2 6K5 43 6K5 HBC1 H13 H 0 0 N N N 20.038 2.854 19.485 7.105 -1.451 1.407 HBC1 6K5 44 6K5 HAS2 H14 H 0 0 N N N 20.008 -8.010 22.533 -3.609 -1.596 0.462 HAS2 6K5 45 6K5 HAS1 H15 H 0 0 N N N 21.234 -7.441 23.717 -3.325 -1.403 -1.286 HAS1 6K5 46 6K5 HAT2 H16 H 0 0 N N N 19.416 -8.891 24.737 -5.329 -2.822 -0.801 HAT2 6K5 47 6K5 HAT1 H17 H 0 0 N N N 19.551 -7.261 25.479 -4.069 -3.715 -1.688 HAT1 6K5 48 6K5 HAX1 H18 H 0 0 N N N 17.856 -5.626 24.881 -2.994 -5.479 1.326 HAX1 6K5 49 6K5 HAX2 H19 H 0 0 N N N 16.540 -6.174 23.788 -2.674 -5.303 -0.417 HAX2 6K5 50 6K5 HAW1 H20 H 0 0 N N N 18.208 -4.708 22.614 -0.957 -4.098 0.871 HAW1 6K5 51 6K5 HAW2 H21 H 0 0 N N N 18.130 -6.357 21.906 -2.218 -3.178 1.728 HAW2 6K5 52 # 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 6K5 FAB CAG SING N N 1 6K5 FAF CAG SING N N 2 6K5 FAK CAG SING N N 3 6K5 CAG CAH SING N N 4 6K5 CAV CBA SING N N 5 6K5 CAV NAU SING N N 6 6K5 CBB CBA SING N N 7 6K5 CBB OBC SING N N 8 6K5 CAC CAH DOUB Y N 9 6K5 CAC CAD SING Y N 10 6K5 CBD CBA SING N N 11 6K5 CBD CL SING N N 12 6K5 CAH CAI SING Y N 13 6K5 CBA CAZ SING N N 14 6K5 NAA CAD SING N N 15 6K5 CAD NAE DOUB Y N 16 6K5 NAU CAO SING N N 17 6K5 NAU CAZ SING N N 18 6K5 NAL CAO DOUB Y N 19 6K5 NAL CAM SING Y N 20 6K5 CAI CAM SING N N 21 6K5 CAI CAJ DOUB Y N 22 6K5 CAO NAP SING Y N 23 6K5 CAM NAN DOUB Y N 24 6K5 NAE CAJ SING Y N 25 6K5 NAP CAQ DOUB Y N 26 6K5 NAN CAQ SING Y N 27 6K5 CAQ NAR SING N N 28 6K5 CAW NAR SING N N 29 6K5 CAW CAX SING N N 30 6K5 NAR CAS SING N N 31 6K5 CAS CAT SING N N 32 6K5 CAX OAY SING N N 33 6K5 OAY CAT SING N N 34 6K5 CAC HAC1 SING N N 35 6K5 NAA HAA1 SING N N 36 6K5 NAA HAA2 SING N N 37 6K5 CAJ HAJ1 SING N N 38 6K5 CAZ HAZ2 SING N N 39 6K5 CAZ HAZ1 SING N N 40 6K5 CAV HAV1 SING N N 41 6K5 CAV HAV2 SING N N 42 6K5 CBD HBD1 SING N N 43 6K5 CBD HBD2 SING N N 44 6K5 CBB HBB1 SING N N 45 6K5 CBB HBB2 SING N N 46 6K5 OBC HBC1 SING N N 47 6K5 CAS HAS2 SING N N 48 6K5 CAS HAS1 SING N N 49 6K5 CAT HAT2 SING N N 50 6K5 CAT HAT1 SING N N 51 6K5 CAX HAX1 SING N N 52 6K5 CAX HAX2 SING N N 53 6K5 CAW HAW1 SING N N 54 6K5 CAW HAW2 SING N N 55 # 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 6K5 SMILES ACDLabs 12.01 "FC(c1c(cnc(c1)N)c2nc(nc(n2)N3CC(C3)(CCl)CO)N4CCOCC4)(F)F" 6K5 InChI InChI 1.03 "InChI=1S/C18H21ClF3N7O2/c19-7-17(10-30)8-29(9-17)16-26-14(25-15(27-16)28-1-3-31-4-2-28)11-6-24-13(23)5-12(11)18(20,21)22/h5-6,30H,1-4,7-10H2,(H2,23,24)" 6K5 InChIKey InChI 1.03 LKZNXFAHMCIKNB-UHFFFAOYSA-N 6K5 SMILES_CANONICAL CACTVS 3.385 "Nc1cc(c(cn1)c2nc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F" 6K5 SMILES CACTVS 3.385 "Nc1cc(c(cn1)c2nc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F" 6K5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(c(cnc1N)c2nc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F" 6K5 SMILES "OpenEye OEToolkits" 2.0.4 "c1c(c(cnc1N)c2nc(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 6K5 "SYSTEMATIC NAME" ACDLabs 12.01 "[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol" 6K5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[1-[4-[6-azanyl-4-(trifluoromethyl)pyridin-3-yl]-6-morpholin-4-yl-1,3,5-triazin-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 6K5 "Create component" 2016-04-21 EBI 6K5 "Initial release" 2017-03-15 RCSB #