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 
# 
