data_AK7 # _chem_comp.id AK7 _chem_comp.name "1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 Br F3 N7 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-24 _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 502.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AK7 _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 3DJ7 _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 AK7 N29 N29 N 0 1 N N N 3.388 32.823 6.687 9.066 1.857 -0.187 N29 AK7 1 AK7 C24 C24 C 0 1 Y N N 11.388 20.940 7.764 -5.960 -1.140 -1.207 C24 AK7 2 AK7 C23 C23 C 0 1 Y N N 11.743 19.785 7.075 -7.043 -0.910 -2.033 C23 AK7 3 AK7 C22 C22 C 0 1 Y N N 12.772 18.984 7.555 -8.097 -0.131 -1.592 C22 AK7 4 AK7 C16 C16 C 0 1 N N N 10.750 23.331 9.317 -3.596 -0.923 0.389 C16 AK7 5 AK7 O18 O18 O 0 1 N N N 9.920 23.062 8.463 -3.437 -0.892 -0.816 O18 AK7 6 AK7 C20 C20 C 0 1 Y N N 13.092 20.504 9.407 -6.987 0.199 0.504 C20 AK7 7 AK7 C12 C12 C 0 1 Y N N 9.971 25.500 9.873 -1.254 -1.159 0.671 C12 AK7 8 AK7 C14 C14 C 0 1 Y N N 9.355 27.488 10.277 0.298 -1.248 -0.928 C14 AK7 9 AK7 C10 C10 C 0 1 Y N N 8.922 27.335 9.103 1.133 -1.366 0.106 C10 AK7 10 AK7 C9 C9 C 0 1 N N N 8.177 28.420 8.354 2.631 -1.507 0.021 C9 AK7 11 AK7 C8 C8 C 0 1 N N N 6.754 27.947 8.058 3.276 -0.119 0.046 C8 AK7 12 AK7 C4 C4 C 0 1 Y N N 4.422 31.004 9.578 5.751 3.167 0.053 C4 AK7 13 AK7 C6 C6 C 0 1 Y N N 5.360 29.938 7.706 5.536 0.874 -0.031 C6 AK7 14 AK7 C2 C2 C 0 1 Y N N 3.986 31.886 7.462 7.683 1.921 -0.106 C2 AK7 15 AK7 C1 C1 C 0 1 Y N N 4.755 30.888 6.886 6.921 0.756 -0.109 C1 AK7 16 AK7 BR30 BR30 BR 0 0 N N N 4.941 30.873 5.009 7.745 -0.942 -0.223 BR30 AK7 17 AK7 N5 N5 N 0 1 Y N N 5.173 30.027 9.046 4.995 2.088 0.048 N5 AK7 18 AK7 N3 N3 N 0 1 Y N N 3.833 31.926 8.803 7.064 3.097 -0.024 N3 AK7 19 AK7 N7 N7 N 0 1 N N N 6.130 28.941 7.190 4.732 -0.256 -0.036 N7 AK7 20 AK7 N13 N13 N 0 1 Y N N 9.929 26.517 10.728 -0.975 -1.138 -0.595 N13 AK7 21 AK7 S11 S11 S 0 1 Y N N 9.225 25.843 8.427 0.180 -1.326 1.587 S11 AK7 22 AK7 N15 N15 N 0 1 N N N 10.553 24.335 10.177 -2.533 -1.056 1.206 N15 AK7 23 AK7 N17 N17 N 0 1 N N N 11.721 22.473 9.644 -4.836 -0.823 0.908 N17 AK7 24 AK7 C19 C19 C 0 1 Y N N 12.057 21.307 8.932 -5.930 -0.587 0.067 C19 AK7 25 AK7 C21 C21 C 0 1 Y N N 13.449 19.344 8.717 -8.070 0.421 -0.325 C21 AK7 26 AK7 C25 C25 C 0 1 N N N 14.560 18.466 9.210 -9.221 1.269 0.152 C25 AK7 27 AK7 F26 F26 F 0 1 N N N 14.038 17.370 9.729 -10.187 1.353 -0.857 F26 AK7 28 AK7 F27 F27 F 0 1 N N N 15.338 18.149 8.191 -9.786 0.690 1.293 F27 AK7 29 AK7 F28 F28 F 0 1 N N N 15.279 19.098 10.123 -8.758 2.553 0.461 F28 AK7 30 AK7 HN29 HN29 H 0 0 N N N 3.241 33.655 7.222 9.590 2.674 -0.184 HN29 AK7 31 AK7 HN2A HN2A H 0 0 N N N 3.974 33.031 5.904 9.510 0.996 -0.242 HN2A AK7 32 AK7 H24 H24 H 0 1 N N N 10.586 21.559 7.391 -5.139 -1.752 -1.551 H24 AK7 33 AK7 H23 H23 H 0 1 N N N 11.221 19.512 6.170 -7.066 -1.339 -3.024 H23 AK7 34 AK7 H22 H22 H 0 1 N N N 13.046 18.083 7.027 -8.943 0.048 -2.240 H22 AK7 35 AK7 H20 H20 H 0 1 N N N 13.618 20.779 10.309 -6.967 0.630 1.494 H20 AK7 36 AK7 H14 H14 H 0 1 N N N 9.227 28.404 10.834 0.636 -1.241 -1.953 H14 AK7 37 AK7 H9 H9 H 0 1 N N N 8.141 29.332 8.969 2.990 -2.089 0.870 H9 AK7 38 AK7 H9A H9A H 0 1 N N N 8.696 28.637 7.409 2.897 -2.015 -0.906 H9A AK7 39 AK7 H8 H8 H 0 1 N N N 6.778 26.968 7.556 2.917 0.463 -0.803 H8 AK7 40 AK7 H8A H8A H 0 1 N N N 6.182 27.837 8.991 3.010 0.388 0.973 H8A AK7 41 AK7 H4 H4 H 0 1 N N N 4.290 31.048 10.649 5.280 4.137 0.118 H4 AK7 42 AK7 HN7 HN7 H 0 1 N N N 6.882 29.397 6.714 5.134 -1.137 -0.094 HN7 AK7 43 AK7 HN15 HN15 H 0 0 N N N 10.864 24.205 11.118 -2.660 -1.081 2.167 HN15 AK7 44 AK7 HN17 HN17 H 0 0 N N N 12.254 22.677 10.465 -4.971 -0.914 1.864 HN17 AK7 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 AK7 N29 C2 SING N N 1 AK7 N29 HN29 SING N N 2 AK7 N29 HN2A SING N N 3 AK7 C23 C24 DOUB Y N 4 AK7 C24 C19 SING Y N 5 AK7 C24 H24 SING N N 6 AK7 C23 C22 SING Y N 7 AK7 C23 H23 SING N N 8 AK7 C22 C21 DOUB Y N 9 AK7 C22 H22 SING N N 10 AK7 O18 C16 DOUB N N 11 AK7 C16 N17 SING N N 12 AK7 C16 N15 SING N N 13 AK7 C21 C20 SING Y N 14 AK7 C19 C20 DOUB Y N 15 AK7 C20 H20 SING N N 16 AK7 S11 C12 SING Y N 17 AK7 C12 N15 SING N N 18 AK7 C12 N13 DOUB Y N 19 AK7 C10 C14 DOUB Y N 20 AK7 C14 N13 SING Y N 21 AK7 C14 H14 SING N N 22 AK7 C9 C10 SING N N 23 AK7 S11 C10 SING Y N 24 AK7 C8 C9 SING N N 25 AK7 C9 H9 SING N N 26 AK7 C9 H9A SING N N 27 AK7 N7 C8 SING N N 28 AK7 C8 H8 SING N N 29 AK7 C8 H8A SING N N 30 AK7 N3 C4 DOUB Y N 31 AK7 N5 C4 SING Y N 32 AK7 C4 H4 SING N N 33 AK7 C1 C6 SING Y N 34 AK7 N7 C6 SING N N 35 AK7 C6 N5 DOUB Y N 36 AK7 C1 C2 DOUB Y N 37 AK7 C2 N3 SING Y N 38 AK7 BR30 C1 SING N N 39 AK7 N7 HN7 SING N N 40 AK7 N15 HN15 SING N N 41 AK7 C19 N17 SING N N 42 AK7 N17 HN17 SING N N 43 AK7 C21 C25 SING N N 44 AK7 F27 C25 SING N N 45 AK7 C25 F26 SING N N 46 AK7 C25 F28 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 AK7 SMILES ACDLabs 10.04 "O=C(Nc1ncc(s1)CCNc2ncnc(N)c2Br)Nc3cccc(c3)C(F)(F)F" AK7 SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F)F)nc2)c1Br" AK7 SMILES CACTVS 3.341 "Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F)F)nc2)c1Br" AK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c(c(ncn3)N)Br)C(F)(F)F" AK7 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c(c(ncn3)N)Br)C(F)(F)F" AK7 InChI InChI 1.03 "InChI=1S/C17H15BrF3N7OS/c18-12-13(22)25-8-26-14(12)23-5-4-11-7-24-16(30-11)28-15(29)27-10-3-1-2-9(6-10)17(19,20)21/h1-3,6-8H,4-5H2,(H3,22,23,25,26)(H2,24,27,28,29)" AK7 InChIKey InChI 1.03 RLZZNXXMMUZRIT-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 AK7 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea" AK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[5-[2-[(6-amino-5-bromo-pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AK7 "Create component" 2008-06-24 RCSB AK7 "Modify aromatic_flag" 2011-06-04 RCSB AK7 "Modify descriptor" 2011-06-04 RCSB #