data_1UX # _chem_comp.id 1UX _chem_comp.name "1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N5 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-13 _chem_comp.pdbx_modified_date 2013-09-13 _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 475.627 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1UX _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 4L5B _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 1UX CAC CAC C 0 1 N N N -35.265 7.972 0.970 5.176 4.033 0.721 CAC 1UX 1 1UX CBF CBF C 0 1 N N N -36.171 8.112 -0.260 4.319 3.733 -0.510 CBF 1UX 2 1UX CAD CAD C 0 1 N N N -37.481 8.799 0.152 3.238 4.806 -0.653 CAD 1UX 3 1UX OAG OAG O 0 1 N N N -36.467 6.823 -0.825 5.144 3.730 -1.676 OAG 1UX 4 1UX CAN CAN C 0 1 N N N -35.461 8.952 -1.320 3.658 2.362 -0.349 CAN 1UX 5 1UX OAT OAT O 0 1 N N N -36.394 9.906 -1.820 4.662 1.376 -0.100 OAT 1UX 6 1UX CBB CBB C 0 1 Y N N -35.887 10.796 -2.708 4.239 0.094 0.069 CBB 1UX 7 1UX CAK CAK C 0 1 Y N N -34.531 11.118 -2.819 2.891 -0.205 -0.005 CAK 1UX 8 1UX CBA CBA C 0 1 Y N N -36.838 11.387 -3.537 5.165 -0.918 0.309 CBA 1UX 9 1UX OAS OAS O 0 1 N N N -38.127 11.003 -3.352 6.490 -0.623 0.377 OAS 1UX 10 1UX CAB CAB C 0 1 N N N -39.012 11.969 -3.953 7.385 -1.710 0.627 CAB 1UX 11 1UX CAI CAI C 0 1 Y N N -36.470 12.327 -4.494 4.738 -2.227 0.481 CAI 1UX 12 1UX CAH CAH C 0 1 Y N N -35.126 12.652 -4.588 3.394 -2.531 0.413 CAH 1UX 13 1UX CAY CAY C 0 1 Y N N -34.158 12.059 -3.781 2.461 -1.522 0.167 CAY 1UX 14 1UX CBE CBE C 0 1 Y N N -32.893 12.437 -3.940 1.021 -1.846 0.095 CBE 1UX 15 1UX NAR NAR N 0 1 Y N N -31.904 12.075 -3.134 0.064 -0.991 -0.128 NAR 1UX 16 1UX SAV SAV S 0 1 Y N N -32.328 13.466 -5.166 0.324 -3.452 0.289 SAV 1UX 17 1UX CBD CBD C 0 1 Y N N -30.780 13.405 -4.579 -1.286 -2.778 0.044 CBD 1UX 18 1UX CAM CAM C 0 1 N N N -29.568 14.133 -5.181 -2.579 -3.551 0.056 CAM 1UX 19 1UX CAL CAL C 0 1 N N N -29.736 15.650 -5.018 -2.895 -4.037 -1.360 CAL 1UX 20 1UX CAA CAA C 0 1 N N N -29.367 16.123 -3.593 -4.208 -4.823 -1.349 CAA 1UX 21 1UX CBC CBC C 0 1 Y N N -30.738 12.618 -3.495 -1.162 -1.462 -0.158 CBC 1UX 22 1UX CAO CAO C 0 1 N N N -29.468 12.307 -2.699 -2.355 -0.574 -0.402 CAO 1UX 23 1UX SAU SAU S 0 1 N N N -28.778 10.655 -3.141 -2.973 0.053 1.179 SAU 1UX 24 1UX C2 C2 C 0 1 Y N N -27.134 11.068 -3.577 -4.325 1.031 0.613 C2 1UX 25 1UX N3 N3 N 0 1 Y N N -26.239 10.078 -3.750 -5.065 1.684 1.497 N3 1UX 26 1UX N1 N1 N 0 1 Y N N -26.773 12.354 -3.718 -4.571 1.100 -0.687 N1 1UX 27 1UX C6 C6 C 0 1 Y N N -25.503 12.664 -4.029 -5.583 1.829 -1.151 C6 1UX 28 1UX NAE NAE N 0 1 N N N -25.229 13.978 -4.157 -5.835 1.895 -2.513 NAE 1UX 29 1UX C5 C5 C 0 1 Y N N -24.535 11.643 -4.214 -6.387 2.524 -0.252 C5 1UX 30 1UX C4 C4 C 0 1 Y N N -24.950 10.312 -4.053 -6.094 2.432 1.106 C4 1UX 31 1UX NAF NAF N 0 1 N N N -24.121 9.248 -4.169 -6.866 3.106 2.039 NAF 1UX 32 1UX H1 H1 H 0 1 N N N -35.775 7.367 1.735 4.547 4.035 1.611 H1 1UX 33 1UX H2 H2 H 0 1 N N N -34.326 7.479 0.679 5.946 3.268 0.823 H2 1UX 34 1UX H3 H3 H 0 1 N N N -35.045 8.969 1.378 5.647 5.009 0.606 H3 1UX 35 1UX H4 H4 H 0 1 N N N -37.990 8.192 0.915 3.709 5.783 -0.767 H4 1UX 36 1UX H5 H5 H 0 1 N N N -37.259 9.795 0.564 2.627 4.592 -1.530 H5 1UX 37 1UX H6 H6 H 0 1 N N N -38.133 8.903 -0.728 2.608 4.808 0.237 H6 1UX 38 1UX H7 H7 H 0 1 N N N -36.910 6.287 -0.177 4.666 3.546 -2.496 H7 1UX 39 1UX H8 H8 H 0 1 N N N -35.113 8.305 -2.139 2.961 2.391 0.488 H8 1UX 40 1UX H9 H9 H 0 1 N N N -34.601 9.470 -0.872 3.119 2.109 -1.262 H9 1UX 41 1UX H10 H10 H 0 1 N N N -33.795 10.653 -2.180 2.173 0.578 -0.196 H10 1UX 42 1UX H11 H11 H 0 1 N N N -40.055 11.655 -3.802 7.138 -2.171 1.583 H11 1UX 43 1UX H12 H12 H 0 1 N N N -38.853 12.952 -3.486 7.290 -2.449 -0.168 H12 1UX 44 1UX H13 H13 H 0 1 N N N -38.803 12.037 -5.031 8.409 -1.338 0.656 H13 1UX 45 1UX H14 H14 H 0 1 N N N -37.204 12.786 -5.140 5.458 -3.009 0.668 H14 1UX 46 1UX H15 H15 H 0 1 N N N -34.818 13.391 -5.313 3.064 -3.550 0.547 H15 1UX 47 1UX H16 H16 H 0 1 N N N -29.489 13.888 -6.250 -2.484 -4.409 0.721 H16 1UX 48 1UX H17 H17 H 0 1 N N N -28.654 13.809 -4.662 -3.385 -2.907 0.407 H17 1UX 49 1UX H18 H18 H 0 1 N N N -29.083 16.160 -5.742 -2.991 -3.180 -2.026 H18 1UX 50 1UX H19 H19 H 0 1 N N N -30.784 15.915 -5.220 -2.089 -4.682 -1.712 H19 1UX 51 1UX H20 H20 H 0 1 N N N -29.502 17.212 -3.521 -4.433 -5.169 -2.358 H20 1UX 52 1UX H21 H21 H 0 1 N N N -30.019 15.624 -2.861 -4.112 -5.681 -0.683 H21 1UX 53 1UX H22 H22 H 0 1 N N N -28.318 15.869 -3.383 -5.014 -4.179 -0.998 H22 1UX 54 1UX H23 H23 H 0 1 N N N -28.714 13.078 -2.914 -2.061 0.263 -1.035 H23 1UX 55 1UX H24 H24 H 0 1 N N N -29.708 12.318 -1.625 -3.139 -1.146 -0.898 H24 1UX 56 1UX H25 H25 H 0 1 N N N -26.059 14.510 -3.990 -5.271 1.409 -3.135 H25 1UX 57 1UX H26 H26 H 0 1 N N N -24.527 14.238 -3.494 -6.574 2.429 -2.844 H26 1UX 58 1UX H27 H27 H 0 1 N N N -23.513 11.882 -4.470 -7.215 3.124 -0.599 H27 1UX 59 1UX H28 H28 H 0 1 N N N -24.633 8.406 -4.000 -7.617 3.647 1.747 H28 1UX 60 1UX H29 H29 H 0 1 N N N -23.736 9.224 -5.092 -6.656 3.038 2.983 H29 1UX 61 # 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 1UX CAM CAL SING N N 1 1UX CAM CBD SING N N 2 1UX SAV CBD SING Y N 3 1UX SAV CBE SING Y N 4 1UX CAL CAA SING N N 5 1UX CAH CAI DOUB Y N 6 1UX CAH CAY SING Y N 7 1UX CBD CBC DOUB Y N 8 1UX CAI CBA SING Y N 9 1UX C5 C4 DOUB Y N 10 1UX C5 C6 SING Y N 11 1UX NAF C4 SING N N 12 1UX NAE C6 SING N N 13 1UX C4 N3 SING Y N 14 1UX C6 N1 DOUB Y N 15 1UX CAB OAS SING N N 16 1UX CBE CAY SING N N 17 1UX CBE NAR DOUB Y N 18 1UX CAY CAK DOUB Y N 19 1UX N3 C2 DOUB Y N 20 1UX N1 C2 SING Y N 21 1UX C2 SAU SING N N 22 1UX CBA OAS SING N N 23 1UX CBA CBB DOUB Y N 24 1UX CBC NAR SING Y N 25 1UX CBC CAO SING N N 26 1UX SAU CAO SING N N 27 1UX CAK CBB SING Y N 28 1UX CBB OAT SING N N 29 1UX OAT CAN SING N N 30 1UX CAN CBF SING N N 31 1UX OAG CBF SING N N 32 1UX CBF CAD SING N N 33 1UX CBF CAC SING N N 34 1UX CAC H1 SING N N 35 1UX CAC H2 SING N N 36 1UX CAC H3 SING N N 37 1UX CAD H4 SING N N 38 1UX CAD H5 SING N N 39 1UX CAD H6 SING N N 40 1UX OAG H7 SING N N 41 1UX CAN H8 SING N N 42 1UX CAN H9 SING N N 43 1UX CAK H10 SING N N 44 1UX CAB H11 SING N N 45 1UX CAB H12 SING N N 46 1UX CAB H13 SING N N 47 1UX CAI H14 SING N N 48 1UX CAH H15 SING N N 49 1UX CAM H16 SING N N 50 1UX CAM H17 SING N N 51 1UX CAL H18 SING N N 52 1UX CAL H19 SING N N 53 1UX CAA H20 SING N N 54 1UX CAA H21 SING N N 55 1UX CAA H22 SING N N 56 1UX CAO H23 SING N N 57 1UX CAO H24 SING N N 58 1UX NAE H25 SING N N 59 1UX NAE H26 SING N N 60 1UX C5 H27 SING N N 61 1UX NAF H28 SING N N 62 1UX NAF H29 SING N N 63 # 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 1UX SMILES ACDLabs 12.01 "n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N" 1UX InChI InChI 1.03 "InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)" 1UX InChIKey InChI 1.03 PWASXBOUTAWHOZ-UHFFFAOYSA-N 1UX SMILES_CANONICAL CACTVS 3.370 "CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3" 1UX SMILES CACTVS 3.370 "CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3" 1UX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3nc(cc(n3)N)N" 1UX SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3nc(cc(n3)N)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 1UX "SYSTEMATIC NAME" ACDLabs 12.01 "1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol" 1UX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[5-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxy-phenoxy]-2-methyl-propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1UX "Create component" 2013-06-13 RCSB 1UX "Initial release" 2013-09-18 RCSB #