data_FU5 # _chem_comp.id FU5 _chem_comp.name "4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 Cl F3 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 345.747 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FU5 _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 3R4N _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 FU5 C1 C1 C 0 1 Y N N 12.913 39.175 41.712 1.815 -1.000 -0.075 C1 FU5 1 FU5 C2 C2 C 0 1 Y N N 14.155 38.837 40.951 2.018 0.467 -0.055 C2 FU5 2 FU5 C3 C3 C 0 1 Y N N 12.889 39.082 43.159 0.521 -1.532 -0.045 C3 FU5 3 FU5 C4 C4 C 0 1 Y N N 11.734 39.602 40.995 2.913 -1.860 -0.129 C4 FU5 4 FU5 C5 C5 C 0 1 Y N N 14.625 37.531 40.964 1.297 1.295 -0.921 C5 FU5 5 FU5 N6 N6 N 0 1 Y N N 14.818 39.841 40.252 2.886 1.018 0.791 N6 FU5 6 FU5 C7 C7 C 0 1 Y N N 11.673 39.416 43.863 0.341 -2.906 -0.063 C7 FU5 7 FU5 O8 O8 O 0 1 N N N 14.064 38.669 43.773 -0.554 -0.704 0.003 O8 FU5 8 FU5 C9 C9 C 0 1 Y N N 10.548 39.926 41.720 2.717 -3.227 -0.153 C9 FU5 9 FU5 CL10 CL10 CL 0 0 N N N 11.707 39.738 39.268 4.523 -1.211 -0.167 CL10 FU5 10 FU5 C11 C11 C 0 1 Y N N 15.768 37.288 40.258 1.521 2.658 -0.866 C11 FU5 11 FU5 C12 C12 C 0 1 Y N N 15.939 39.530 39.576 3.069 2.329 0.810 C12 FU5 12 FU5 C13 C13 C 0 1 Y N N 10.513 39.834 43.146 1.436 -3.748 -0.111 C13 FU5 13 FU5 C14 C14 C 0 1 N N N 14.276 38.509 45.077 -1.844 -1.318 0.032 C14 FU5 14 FU5 N15 N15 N 0 1 Y N N 16.428 38.277 39.565 2.404 3.136 -0.003 N15 FU5 15 FU5 C16 C16 C 0 1 N N N 16.334 35.883 40.237 0.768 3.591 -1.780 C16 FU5 16 FU5 N17 N17 N 0 1 N N N 16.612 40.535 38.875 3.979 2.870 1.702 N17 FU5 17 FU5 C18 C18 C 0 1 N N N 15.711 38.040 45.367 -2.923 -0.234 0.084 C18 FU5 18 FU5 C19 C19 C 0 1 N N N 16.068 36.840 44.465 -4.305 -0.891 0.114 C19 FU5 19 FU5 C20 C20 C 0 1 N N N 17.496 36.307 44.662 -5.384 0.192 0.167 C20 FU5 20 FU5 F21 F21 F 0 1 N N N 17.730 35.971 45.981 -5.280 1.008 -0.965 F21 FU5 21 FU5 F22 F22 F 0 1 N N N 17.688 35.180 43.889 -6.647 -0.409 0.195 F22 FU5 22 FU5 F23 F23 F 0 1 N N N 18.423 37.253 44.280 -5.211 0.967 1.319 F23 FU5 23 FU5 H5 H5 H 0 1 N N N 14.113 36.748 41.504 0.583 0.879 -1.616 H5 FU5 24 FU5 H7 H7 H 0 1 N N N 11.642 39.349 44.940 -0.657 -3.319 -0.040 H7 FU5 25 FU5 H9 H9 H 0 1 N N N 9.666 40.245 41.184 3.567 -3.891 -0.195 H9 FU5 26 FU5 H13 H13 H 0 1 N N N 9.608 40.081 43.681 1.290 -4.818 -0.130 H13 FU5 27 FU5 H14 H14 H 0 1 N N N 14.110 39.472 45.582 -1.979 -1.922 -0.866 H14 FU5 28 FU5 H14A H14A H 0 0 N N N 13.574 37.753 45.459 -1.925 -1.954 0.913 H14A FU5 29 FU5 H16 H16 H 0 1 N N N 17.250 35.865 39.629 -0.155 3.908 -1.294 H16 FU5 30 FU5 H16A H16A H 0 0 N N N 16.570 35.567 41.264 1.384 4.463 -1.996 H16A FU5 31 FU5 H16B H16B H 0 0 N N N 15.593 35.196 39.803 0.530 3.074 -2.710 H16B FU5 32 FU5 HN17 HN17 H 0 0 N N N 16.127 41.402 38.986 4.473 2.290 2.303 HN17 FU5 33 FU5 HN1A HN1A H 0 0 N N N 17.542 40.625 39.232 4.122 3.829 1.727 HN1A FU5 34 FU5 H18 H18 H 0 1 N N N 16.410 38.865 45.167 -2.789 0.370 0.981 H18 FU5 35 FU5 H18A H18A H 0 0 N N N 15.788 37.737 46.422 -2.843 0.402 -0.798 H18A FU5 36 FU5 H19 H19 H 0 1 N N N 15.367 36.024 44.694 -4.440 -1.495 -0.783 H19 FU5 37 FU5 H19A H19A H 0 0 N N N 15.968 37.162 43.418 -4.385 -1.527 0.996 H19A FU5 38 # 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 FU5 C2 C1 SING Y N 1 FU5 C4 C1 DOUB Y N 2 FU5 C1 C3 SING Y N 3 FU5 N6 C2 DOUB Y N 4 FU5 C2 C5 SING Y N 5 FU5 C3 O8 SING N N 6 FU5 C3 C7 DOUB Y N 7 FU5 CL10 C4 SING N N 8 FU5 C4 C9 SING Y N 9 FU5 C11 C5 DOUB Y N 10 FU5 C5 H5 SING N N 11 FU5 C12 N6 SING Y N 12 FU5 C13 C7 SING Y N 13 FU5 C7 H7 SING N N 14 FU5 O8 C14 SING N N 15 FU5 C9 C13 DOUB Y N 16 FU5 C9 H9 SING N N 17 FU5 N15 C11 SING Y N 18 FU5 C16 C11 SING N N 19 FU5 N17 C12 SING N N 20 FU5 N15 C12 DOUB Y N 21 FU5 C13 H13 SING N N 22 FU5 C14 C18 SING N N 23 FU5 C14 H14 SING N N 24 FU5 C14 H14A SING N N 25 FU5 C16 H16 SING N N 26 FU5 C16 H16A SING N N 27 FU5 C16 H16B SING N N 28 FU5 N17 HN17 SING N N 29 FU5 N17 HN1A SING N N 30 FU5 C19 C18 SING N N 31 FU5 C18 H18 SING N N 32 FU5 C18 H18A SING N N 33 FU5 C19 C20 SING N N 34 FU5 C19 H19 SING N N 35 FU5 C19 H19A SING N N 36 FU5 F22 C20 SING N N 37 FU5 F23 C20 SING N N 38 FU5 C20 F21 SING N N 39 # 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 FU5 SMILES ACDLabs 12.01 "FC(F)(F)CCCOc1c(c(Cl)ccc1)c2nc(nc(c2)C)N" FU5 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(nc(N)n1)c2c(Cl)cccc2OCCCC(F)(F)F" FU5 SMILES CACTVS 3.370 "Cc1cc(nc(N)n1)c2c(Cl)cccc2OCCCC(F)(F)F" FU5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(n1)N)c2c(cccc2Cl)OCCCC(F)(F)F" FU5 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(n1)N)c2c(cccc2Cl)OCCCC(F)(F)F" FU5 InChI InChI 1.03 "InChI=1S/C15H15ClF3N3O/c1-9-8-11(22-14(20)21-9)13-10(16)4-2-5-12(13)23-7-3-6-15(17,18)19/h2,4-5,8H,3,6-7H2,1H3,(H2,20,21,22)" FU5 InChIKey InChI 1.03 SHQYMCWXQPPEMC-UHFFFAOYSA-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 FU5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine" FU5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FU5 "Create component" 2011-03-21 RCSB FU5 "Modify aromatic_flag" 2011-06-04 RCSB FU5 "Modify descriptor" 2011-06-04 RCSB #