data_GT5
# 
_chem_comp.id                                    GT5 
_chem_comp.name                                  
"~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H41 N5 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-10-09 
_chem_comp.pdbx_modified_date                    2019-01-25 
_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                        595.774 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GT5 
_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        6HUQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
GT5 C4  C1  C 0 1 N N N 55.319 -133.207 32.948 9.329  2.277  -1.549 C4  GT5 1  
GT5 C6  C2  C 0 1 Y N N 58.859 -134.694 33.283 6.490  -0.110 -0.174 C6  GT5 2  
GT5 C7  C3  C 0 1 N N N 60.090 -134.846 33.754 5.230  -0.739 0.236  C7  GT5 3  
GT5 C10 C4  C 0 1 N N N 61.569 -133.718 36.599 1.671  -0.159 -0.364 C10 GT5 4  
GT5 C13 C5  C 0 1 N N N 63.233 -135.107 39.550 -1.981 -0.182 -0.191 C13 GT5 5  
GT5 C15 C6  C 0 1 N N S 64.189 -134.739 41.799 -4.390 0.124  0.012  C15 GT5 6  
GT5 C17 C7  C 0 1 Y N N 64.756 -132.308 41.956 -4.857 2.556  -0.123 C17 GT5 7  
GT5 C20 C8  C 0 1 Y N N 65.856 -130.007 40.751 -3.893 5.069  0.509  C20 GT5 8  
GT5 C21 C9  C 0 1 N N N 66.423 -128.895 40.122 -3.368 6.439  0.853  C21 GT5 9  
GT5 C24 C10 C 0 1 Y N N 65.387 -132.370 40.698 -5.183 3.137  1.088  C24 GT5 10 
GT5 C26 C11 C 0 1 N N N 62.453 -136.114 43.045 -4.043 -2.325 0.367  C26 GT5 11 
GT5 C28 C12 C 0 1 N N N 62.030 -138.961 42.068 -3.493 -5.045 0.854  C28 GT5 12 
GT5 C3  C13 C 0 1 Y N N 56.653 -133.951 32.899 8.360  1.268  -0.990 C3  GT5 13 
GT5 S5  S1  S 0 1 Y N N 57.902 -133.518 33.867 6.664  1.474  -0.926 S5  GT5 14 
GT5 N2  N1  N 0 1 Y N N 56.972 -135.005 32.122 8.694  0.124  -0.485 N2  GT5 15 
GT5 C1  C14 C 0 1 Y N N 58.232 -135.431 32.343 7.731  -0.641 -0.038 C1  GT5 16 
GT5 O44 O1  O 0 1 N N N 60.701 -135.907 33.612 5.239  -1.842 0.748  O44 GT5 17 
GT5 N8  N2  N 0 1 N N N 60.523 -133.798 34.476 4.062  -0.094 0.046  N8  GT5 18 
GT5 C9  C15 C 0 1 N N S 61.831 -133.784 35.108 2.803  -0.722 0.456  C9  GT5 19 
GT5 C40 C16 C 0 1 N N N 62.569 -132.574 34.554 2.550  -0.438 1.938  C40 GT5 20 
GT5 C41 C17 C 0 1 N N N 64.075 -132.561 34.881 3.633  -1.115 2.779  C41 GT5 21 
GT5 C43 C18 C 0 1 N N N 64.678 -131.287 34.261 3.453  -0.729 4.249  C43 GT5 22 
GT5 C42 C19 C 0 1 N N N 64.784 -133.808 34.325 3.517  -2.634 2.633  C42 GT5 23 
GT5 O39 O2  O 0 1 N N N 60.783 -132.887 37.062 1.893  0.683  -1.208 O39 GT5 24 
GT5 N11 N3  N 0 1 N N N 62.211 -134.666 37.303 0.411  -0.592 -0.160 N11 GT5 25 
GT5 C12 C20 C 0 1 N N S 61.970 -134.865 38.726 -0.690 -0.045 -0.957 C12 GT5 26 
GT5 C32 C21 C 0 1 N N N 61.099 -136.126 38.749 -0.796 -0.814 -2.276 C32 GT5 27 
GT5 O36 O3  O 0 1 N N N 60.750 -136.515 40.088 -1.160 -2.170 -2.009 O36 GT5 28 
GT5 C34 C22 C 0 1 N N N 59.550 -137.316 40.129 -1.286 -2.979 -3.180 C34 GT5 29 
GT5 O31 O4  O 0 1 N N N 64.185 -135.750 39.110 -1.981 -0.686 0.912  O31 GT5 30 
GT5 N14 N4  N 0 1 N N N 63.141 -134.598 40.780 -3.135 0.257  -0.732 N14 GT5 31 
GT5 C25 C23 C 0 1 N N N 63.948 -136.011 42.653 -4.978 -1.268 -0.224 C25 GT5 32 
GT5 S27 S2  S 0 1 N N N 61.816 -137.787 43.390 -4.741 -3.975 0.087  S27 GT5 33 
GT5 O29 O5  O 0 1 N N N 60.317 -137.647 43.627 -5.950 -4.087 0.826  O29 GT5 34 
GT5 O30 O6  O 0 1 N N N 62.441 -138.313 44.663 -4.757 -4.228 -1.311 O30 GT5 35 
GT5 C16 C24 C 0 1 N N N 64.197 -133.418 42.628 -5.382 1.186  -0.467 C16 GT5 36 
GT5 C18 C25 C 0 1 Y N N 64.696 -131.067 42.601 -4.053 3.234  -1.020 C18 GT5 37 
GT5 C19 C26 C 0 1 Y N N 65.241 -129.924 42.010 -3.571 4.490  -0.705 C19 GT5 38 
GT5 N22 N5  N 0 1 N N N 65.538 -127.735 40.113 -4.320 7.458  0.393  N22 GT5 39 
GT5 C23 C27 C 0 1 Y N N 65.924 -131.237 40.106 -4.707 4.396  1.401  C23 GT5 40 
GT5 H1  H1  H 0 1 N N N 54.618 -133.663 32.234 9.649  2.952  -0.756 H1  GT5 41 
GT5 H2  H2  H 0 1 N N N 54.901 -133.271 33.963 10.196 1.760  -1.959 H2  GT5 42 
GT5 H3  H3  H 0 1 N N N 55.478 -132.151 32.682 8.841  2.850  -2.338 H3  GT5 43 
GT5 H4  H4  H 0 1 N N N 65.166 -134.838 41.304 -4.197 0.261  1.077  H4  GT5 44 
GT5 H5  H5  H 0 1 N N N 66.661 -129.163 39.082 -3.243 6.519  1.933  H5  GT5 45 
GT5 H6  H6  H 0 1 N N N 67.349 -128.626 40.652 -2.406 6.593  0.364  H6  GT5 46 
GT5 H7  H7  H 0 1 N N N 65.454 -133.318 40.185 -5.811 2.608  1.789  H7  GT5 47 
GT5 H8  H8  H 0 1 N N N 62.302 -135.506 43.949 -3.067 -2.256 -0.113 H8  GT5 48 
GT5 H9  H9  H 0 1 N N N 61.861 -135.695 42.218 -3.933 -2.154 1.438  H9  GT5 49 
GT5 H10 H10 H 0 1 N N N 61.616 -139.934 42.371 -3.400 -4.794 1.911  H10 GT5 50 
GT5 H11 H11 H 0 1 N N N 61.504 -138.602 41.171 -3.797 -6.087 0.753  H11 GT5 51 
GT5 H12 H12 H 0 1 N N N 63.102 -139.071 41.846 -2.534 -4.897 0.359  H12 GT5 52 
GT5 H13 H13 H 0 1 N N N 58.686 -136.265 31.828 7.908  -1.612 0.401  H13 GT5 53 
GT5 H14 H14 H 0 1 N N N 59.926 -133.003 34.581 4.054  0.786  -0.362 H14 GT5 54 
GT5 H15 H15 H 0 1 N N N 62.389 -134.701 34.868 2.866  -1.798 0.298  H15 GT5 55 
GT5 H16 H16 H 0 1 N N N 62.114 -131.666 34.978 2.575  0.638  2.111  H16 GT5 56 
GT5 H17 H17 H 0 1 N N N 62.451 -132.567 33.460 1.572  -0.828 2.221  H17 GT5 57 
GT5 H18 H18 H 0 1 N N N 64.206 -132.528 35.973 4.616  -0.791 2.436  H18 GT5 58 
GT5 H19 H19 H 0 1 N N N 64.164 -130.403 34.666 2.471  -1.053 4.592  H19 GT5 59 
GT5 H20 H20 H 0 1 N N N 65.749 -131.232 34.506 4.225  -1.212 4.848  H20 GT5 60 
GT5 H21 H21 H 0 1 N N N 64.552 -131.316 33.169 3.536  0.353  4.353  H21 GT5 61 
GT5 H22 H22 H 0 1 N N N 64.345 -134.711 34.775 2.535  -2.958 2.976  H22 GT5 62 
GT5 H23 H23 H 0 1 N N N 64.659 -133.844 33.233 3.645  -2.909 1.586  H23 GT5 63 
GT5 H24 H24 H 0 1 N N N 65.855 -133.760 34.570 4.289  -3.116 3.232  H24 GT5 64 
GT5 H25 H25 H 0 1 N N N 62.874 -135.252 36.836 0.233  -1.266 0.515  H25 GT5 65 
GT5 H26 H26 H 0 1 N N N 61.408 -134.019 39.148 -0.500 1.008  -1.165 H26 GT5 66 
GT5 H27 H27 H 0 1 N N N 60.176 -135.930 38.184 -1.555 -0.352 -2.906 H27 GT5 67 
GT5 H28 H28 H 0 1 N N N 61.653 -136.949 38.273 0.166  -0.790 -2.789 H28 GT5 68 
GT5 H29 H29 H 0 1 N N N 59.325 -137.588 41.171 -2.056 -2.562 -3.829 H29 GT5 69 
GT5 H30 H30 H 0 1 N N N 58.711 -136.741 39.711 -0.334 -3.000 -3.711 H30 GT5 70 
GT5 H31 H31 H 0 1 N N N 59.699 -138.230 39.536 -1.564 -3.993 -2.893 H31 GT5 71 
GT5 H32 H32 H 0 1 N N N 62.313 -134.093 41.021 -3.135 0.660  -1.614 H32 GT5 72 
GT5 H33 H33 H 0 1 N N N 64.233 -136.900 42.071 -5.954 -1.336 0.257  H33 GT5 73 
GT5 H34 H34 H 0 1 N N N 64.560 -135.958 43.565 -5.088 -1.439 -1.295 H34 GT5 74 
GT5 H35 H35 H 0 1 N N N 63.158 -133.172 42.892 -5.506 1.105  -1.547 H35 GT5 75 
GT5 H36 H36 H 0 1 N N N 64.778 -133.592 43.546 -6.343 1.032  0.022  H36 GT5 76 
GT5 H37 H37 H 0 1 N N N 64.222 -130.992 43.569 -3.801 2.781  -1.968 H37 GT5 77 
GT5 H38 H38 H 0 1 N N N 65.189 -128.975 42.523 -2.935 5.016  -1.402 H38 GT5 78 
GT5 H39 H39 H 0 1 N N N 65.992 -126.972 39.653 -3.990 8.386  0.612  H39 GT5 79 
GT5 H40 H40 H 0 1 N N N 64.695 -127.963 39.626 -4.502 7.364  -0.595 H40 GT5 80 
GT5 H42 H42 H 0 1 N N N 66.398 -131.310 39.138 -4.962 4.851  2.347  H42 GT5 81 
# 
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 
GT5 N2  C1  SING Y N 1  
GT5 N2  C3  DOUB Y N 2  
GT5 C1  C6  DOUB Y N 3  
GT5 C3  C4  SING N N 4  
GT5 C3  S5  SING Y N 5  
GT5 C6  C7  SING N N 6  
GT5 C6  S5  SING Y N 7  
GT5 O44 C7  DOUB N N 8  
GT5 C7  N8  SING N N 9  
GT5 C43 C41 SING N N 10 
GT5 C42 C41 SING N N 11 
GT5 N8  C9  SING N N 12 
GT5 C40 C41 SING N N 13 
GT5 C40 C9  SING N N 14 
GT5 C9  C10 SING N N 15 
GT5 C10 O39 DOUB N N 16 
GT5 C10 N11 SING N N 17 
GT5 N11 C12 SING N N 18 
GT5 C12 C32 SING N N 19 
GT5 C12 C13 SING N N 20 
GT5 C32 O36 SING N N 21 
GT5 O31 C13 DOUB N N 22 
GT5 C13 N14 SING N N 23 
GT5 O36 C34 SING N N 24 
GT5 C23 C24 DOUB Y N 25 
GT5 C23 C20 SING Y N 26 
GT5 N22 C21 SING N N 27 
GT5 C21 C20 SING N N 28 
GT5 C24 C17 SING Y N 29 
GT5 C20 C19 DOUB Y N 30 
GT5 N14 C15 SING N N 31 
GT5 C15 C16 SING N N 32 
GT5 C15 C25 SING N N 33 
GT5 C17 C18 DOUB Y N 34 
GT5 C17 C16 SING N N 35 
GT5 C19 C18 SING Y N 36 
GT5 C28 S27 SING N N 37 
GT5 C25 C26 SING N N 38 
GT5 C26 S27 SING N N 39 
GT5 S27 O29 DOUB N N 40 
GT5 S27 O30 DOUB N N 41 
GT5 C4  H1  SING N N 42 
GT5 C4  H2  SING N N 43 
GT5 C4  H3  SING N N 44 
GT5 C15 H4  SING N N 45 
GT5 C21 H5  SING N N 46 
GT5 C21 H6  SING N N 47 
GT5 C24 H7  SING N N 48 
GT5 C26 H8  SING N N 49 
GT5 C26 H9  SING N N 50 
GT5 C28 H10 SING N N 51 
GT5 C28 H11 SING N N 52 
GT5 C28 H12 SING N N 53 
GT5 C1  H13 SING N N 54 
GT5 N8  H14 SING N N 55 
GT5 C9  H15 SING N N 56 
GT5 C40 H16 SING N N 57 
GT5 C40 H17 SING N N 58 
GT5 C41 H18 SING N N 59 
GT5 C43 H19 SING N N 60 
GT5 C43 H20 SING N N 61 
GT5 C43 H21 SING N N 62 
GT5 C42 H22 SING N N 63 
GT5 C42 H23 SING N N 64 
GT5 C42 H24 SING N N 65 
GT5 N11 H25 SING N N 66 
GT5 C12 H26 SING N N 67 
GT5 C32 H27 SING N N 68 
GT5 C32 H28 SING N N 69 
GT5 C34 H29 SING N N 70 
GT5 C34 H30 SING N N 71 
GT5 C34 H31 SING N N 72 
GT5 N14 H32 SING N N 73 
GT5 C25 H33 SING N N 74 
GT5 C25 H34 SING N N 75 
GT5 C16 H35 SING N N 76 
GT5 C16 H36 SING N N 77 
GT5 C18 H37 SING N N 78 
GT5 C19 H38 SING N N 79 
GT5 N22 H39 SING N N 80 
GT5 N22 H40 SING N N 81 
GT5 C23 H42 SING N N 82 
# 
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 
GT5 InChI            InChI                1.03  
"InChI=1S/C27H41N5O6S2/c1-17(2)12-22(31-27(35)24-15-29-18(3)39-24)25(33)32-23(16-38-4)26(34)30-21(10-11-40(5,36)37)13-19-6-8-20(14-28)9-7-19/h6-9,15,17,21-23H,10-14,16,28H2,1-5H3,(H,30,34)(H,31,35)(H,32,33)/t21-,22+,23+/m1/s1" 
GT5 InChIKey         InChI                1.03  FURWAZMEXWNXHC-VJBWXMMDSA-N 
GT5 SMILES_CANONICAL CACTVS               3.385 "COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1sc(C)nc1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2" 
GT5 SMILES           CACTVS               3.385 "COC[CH](NC(=O)[CH](CC(C)C)NC(=O)c1sc(C)nc1)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2" 
GT5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncc(s1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](COC)C(=O)N[C@H](CCS(=O)(=O)C)Cc2ccc(cc2)CN" 
GT5 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ncc(s1)C(=O)NC(CC(C)C)C(=O)NC(COC)C(=O)NC(CCS(=O)(=O)C)Cc2ccc(cc2)CN" 
# 
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 
GT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
"~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GT5 "Create component" 2018-10-09 EBI  
GT5 "Initial release"  2019-01-30 RCSB 
# 
