data_AK1 # _chem_comp.id AK1 _chem_comp.name "1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 F3 N6 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-05 _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 464.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AK1 _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 3D14 _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 AK1 C31 C31 C 0 1 Y N N -9.059 27.557 76.628 0.794 -0.480 -1.201 C31 AK1 1 AK1 C27 C27 C 0 1 Y N N -8.738 27.502 77.938 1.609 -1.096 -0.343 C27 AK1 2 AK1 C23 C23 C 0 1 N N N -14.261 18.446 78.112 -9.023 -0.149 0.042 C23 AK1 3 AK1 C17 C17 C 0 1 Y N N -12.955 20.597 77.859 -6.565 -0.083 0.504 C17 AK1 4 AK1 C20 C20 C 0 1 Y N N -12.673 20.777 80.627 -6.212 1.989 -1.299 C20 AK1 5 AK1 C15 C15 C 0 1 Y N N -12.257 21.679 78.414 -5.299 0.446 0.293 C15 AK1 6 AK1 C12 C12 C 0 1 N N N -7.954 28.594 78.672 3.068 -1.398 -0.569 C12 AK1 7 AK1 C14 C14 C 0 1 N N N -10.970 23.659 77.979 -2.994 -0.135 0.393 C14 AK1 8 AK1 C11 C11 C 0 1 N N N -6.675 28.064 79.330 3.915 -0.226 -0.067 C11 AK1 9 AK1 C9 C9 C 0 1 Y N N -5.137 30.038 79.603 6.297 0.401 0.090 C9 AK1 10 AK1 C7 C7 C 0 1 Y N N -4.061 30.959 77.586 6.865 2.433 1.014 C7 AK1 11 AK1 C4 C4 C 0 1 Y N N -4.524 30.978 80.386 7.661 0.132 -0.115 C4 AK1 12 AK1 C3 C3 C 0 1 Y N N -3.699 31.879 79.857 8.602 1.085 0.279 C3 AK1 13 AK1 C2 C2 C 0 1 Y N N -3.195 32.703 80.674 9.920 0.681 0.012 C2 AK1 14 AK1 C1 C1 C 0 1 Y N N -3.577 32.506 81.877 10.054 -0.508 -0.555 C1 AK1 15 AK1 F26 F26 F 0 1 N N N -14.625 18.703 76.870 -9.779 -0.028 -1.129 F26 AK1 16 AK1 N30 N30 N 0 1 Y N N -9.725 26.536 76.238 -0.444 -0.327 -0.769 N30 AK1 17 AK1 C29 C29 C 0 1 Y N N -9.961 25.687 77.236 -0.713 -0.785 0.414 C29 AK1 18 AK1 S28 S28 S 0 1 Y N N -9.302 26.184 78.584 0.682 -1.494 1.101 S28 AK1 19 AK1 N6 N6 N 0 1 Y N N -3.478 31.880 78.541 8.146 2.227 0.843 N6 AK1 20 AK1 N10 N10 N 0 1 N N N -5.980 29.124 80.099 5.333 -0.519 -0.287 N10 AK1 21 AK1 N8 N8 N 0 1 Y N N -4.935 30.015 78.275 5.949 1.550 0.656 N8 AK1 22 AK1 S5 S5 S 0 1 Y N N -4.621 31.209 82.052 8.485 -1.253 -0.815 S5 AK1 23 AK1 F24 F24 F 0 1 N N N -13.509 17.365 78.136 -9.653 0.548 1.079 F24 AK1 24 AK1 F25 F25 F 0 1 N N N -15.339 18.221 78.832 -8.912 -1.500 0.389 F25 AK1 25 AK1 C18 C18 C 0 1 Y N N -13.503 19.611 78.687 -7.648 0.425 -0.186 C18 AK1 26 AK1 C19 C19 C 0 1 Y N N -13.361 19.704 80.068 -7.472 1.460 -1.086 C19 AK1 27 AK1 C21 C21 C 0 1 Y N N -12.125 21.759 79.805 -5.125 1.485 -0.612 C21 AK1 28 AK1 N22 N22 N 0 1 N N N -11.735 22.624 77.593 -4.199 -0.066 0.991 N22 AK1 29 AK1 N13 N13 N 0 1 N N N -10.687 24.572 77.043 -1.957 -0.714 1.031 N13 AK1 30 AK1 O16 O16 O 0 1 N N N -10.541 23.765 79.123 -2.841 0.324 -0.723 O16 AK1 31 AK1 H31 H31 H 0 1 N N N -8.783 28.375 75.979 1.121 -0.131 -2.169 H31 AK1 32 AK1 H17 H17 H 0 1 N N N -13.070 20.524 76.788 -6.702 -0.894 1.204 H17 AK1 33 AK1 H20 H20 H 0 1 N N N -12.564 20.848 81.699 -6.078 2.796 -2.003 H20 AK1 34 AK1 H12 H12 H 0 1 N N N -7.674 29.370 77.944 3.341 -2.302 -0.026 H12 AK1 35 AK1 H12A H12A H 0 0 N N N -8.600 28.990 79.469 3.248 -1.546 -1.634 H12A AK1 36 AK1 H11 H11 H 0 1 N N N -6.942 27.246 80.015 3.642 0.678 -0.611 H11 AK1 37 AK1 H11A H11A H 0 0 N N N -5.999 27.711 78.537 3.735 -0.078 0.998 H11A AK1 38 AK1 H7 H7 H 0 1 N N N -3.876 30.970 76.522 6.544 3.356 1.472 H7 AK1 39 AK1 H2 H2 H 0 1 N N N -2.514 33.490 80.385 10.771 1.300 0.255 H2 AK1 40 AK1 H1 H1 H 0 1 N N N -3.256 33.120 82.705 10.999 -0.957 -0.822 H1 AK1 41 AK1 HN10 HN10 H 0 0 N N N -6.721 29.664 80.498 5.597 -1.358 -0.697 HN10 AK1 42 AK1 H19 H19 H 0 1 N N N -13.785 18.943 80.707 -8.321 1.855 -1.625 H19 AK1 43 AK1 H21 H21 H 0 1 N N N -11.593 22.590 80.245 -4.142 1.899 -0.778 H21 AK1 44 AK1 HN22 HN22 H 0 0 N N N -11.937 22.544 76.617 -4.305 -0.372 1.906 HN22 AK1 45 AK1 HN13 HN13 H 0 0 N N N -11.045 24.412 76.123 -2.078 -1.080 1.921 HN13 AK1 46 # 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 AK1 N30 C31 SING Y N 1 AK1 C31 C27 DOUB Y N 2 AK1 C31 H31 SING N N 3 AK1 C27 S28 SING Y N 4 AK1 C27 C12 SING N N 5 AK1 F26 C23 SING N N 6 AK1 C23 F24 SING N N 7 AK1 C23 C18 SING N N 8 AK1 C23 F25 SING N N 9 AK1 C17 C15 DOUB Y N 10 AK1 C17 C18 SING Y N 11 AK1 C17 H17 SING N N 12 AK1 C21 C20 DOUB Y N 13 AK1 C19 C20 SING Y N 14 AK1 C20 H20 SING N N 15 AK1 N22 C15 SING N N 16 AK1 C15 C21 SING Y N 17 AK1 C12 C11 SING N N 18 AK1 C12 H12 SING N N 19 AK1 C12 H12A SING N N 20 AK1 N13 C14 SING N N 21 AK1 N22 C14 SING N N 22 AK1 C14 O16 DOUB N N 23 AK1 C11 N10 SING N N 24 AK1 C11 H11 SING N N 25 AK1 C11 H11A SING N N 26 AK1 N8 C9 DOUB Y N 27 AK1 C9 N10 SING N N 28 AK1 C9 C4 SING Y N 29 AK1 C7 N8 SING Y N 30 AK1 C7 N6 DOUB Y N 31 AK1 C7 H7 SING N N 32 AK1 C3 C4 DOUB Y N 33 AK1 C4 S5 SING Y N 34 AK1 N6 C3 SING Y N 35 AK1 C3 C2 SING Y N 36 AK1 C2 C1 DOUB Y N 37 AK1 C2 H2 SING N N 38 AK1 C1 S5 SING Y N 39 AK1 C1 H1 SING N N 40 AK1 N30 C29 DOUB Y N 41 AK1 N13 C29 SING N N 42 AK1 C29 S28 SING Y N 43 AK1 N10 HN10 SING N N 44 AK1 C18 C19 DOUB Y N 45 AK1 C19 H19 SING N N 46 AK1 C21 H21 SING N N 47 AK1 N22 HN22 SING N N 48 AK1 N13 HN13 SING N N 49 # 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 AK1 SMILES ACDLabs 10.04 "FC(F)(F)c1cc(ccc1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3" AK1 SMILES_CANONICAL CACTVS 3.341 "FC(F)(F)c1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1" AK1 SMILES CACTVS 3.341 "FC(F)(F)c1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1" AK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F" AK1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F" AK1 InChI InChI 1.03 "InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)" AK1 InChIKey InChI 1.03 JJHXPDTVQKWKHA-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 AK1 "SYSTEMATIC NAME" ACDLabs 10.04 "1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea" AK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[5-[2-(thieno[2,3-e]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[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 AK1 "Create component" 2008-05-05 RCSB AK1 "Modify aromatic_flag" 2011-06-04 RCSB AK1 "Modify descriptor" 2011-06-04 RCSB #