data_GQT
# 
_chem_comp.id                                    GQT 
_chem_comp.name                                  "(2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H43 N7 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-10-04 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        629.771 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GQT 
_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        6HTR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
GQT C6  C1  C 0  1 N N S N N N 58.958 -134.604 33.846 5.706  0.136  -0.374 C6  GQT 1  
GQT C7  C2  C 0  1 N N N N N N 60.239 -134.981 34.561 4.387  0.814  -0.641 C7  GQT 2  
GQT C10 C3  C 0  1 N N N N N N 61.743 -134.519 37.175 0.880  0.184  0.177  C10 GQT 3  
GQT C13 C4  C 0  1 N N N N N N 63.377 -135.908 40.015 -2.774 0.217  0.284  C13 GQT 4  
GQT C15 C5  C 0  1 N N S N N N 64.211 -135.473 42.298 -5.193 -0.073 0.239  C15 GQT 5  
GQT C17 C6  C 0  1 Y N N N N N 64.680 -133.086 42.546 -5.661 -2.508 0.208  C17 GQT 6  
GQT C20 C7  C 0  1 Y N N N N N 65.692 -130.697 41.444 -4.762 -4.959 -0.699 C20 GQT 7  
GQT C21 C8  C 0  1 N N N N N N 66.218 -129.544 40.880 -4.272 -6.296 -1.194 C21 GQT 8  
GQT C24 C9  C 0  1 Y N N N N N 65.671 -133.116 41.546 -6.073 -2.982 -1.023 C24 GQT 9  
GQT C26 C10 C 0  1 N N N N N N 62.572 -136.794 43.689 -4.861 2.397  0.062  C26 GQT 10 
GQT C28 C11 C 0  1 N N N N N N 62.424 -139.452 42.216 -4.335 5.149  -0.238 C28 GQT 11 
GQT C18 C12 C 0  1 Y N N N N N 64.217 -131.835 42.985 -4.796 -3.257 0.984  C18 GQT 12 
GQT C19 C13 C 0  1 Y N N N N N 64.713 -130.649 42.439 -4.346 -4.483 0.530  C19 GQT 13 
GQT N22 N1  N 0  1 N N N N N N 66.329 -128.430 41.622 -5.192 -7.351 -0.749 N22 GQT 14 
GQT C23 C14 C 0  1 Y N N N N N 66.158 -131.929 41.011 -5.619 -4.206 -1.479 C23 GQT 15 
GQT C16 C15 C 0  1 N N N N N N 64.123 -134.193 43.165 -6.151 -1.171 0.703  C16 GQT 16 
GQT C25 C16 C 0  1 N N N N N N 64.018 -136.748 43.149 -5.754 1.294  0.634  C25 GQT 17 
GQT S27 S1  S 0  1 N N N N N N 61.854 -138.474 43.611 -5.527 4.018  0.530  S27 GQT 18 
GQT O29 O1  O 0  1 N N N N N N 60.341 -138.310 43.481 -6.787 4.190  -0.103 O29 GQT 19 
GQT O30 O2  O 0  1 N N N N N N 62.166 -139.208 44.909 -5.436 4.155  1.942  O30 GQT 20 
GQT N14 N2  N 0  1 N N N N N N 63.174 -135.461 41.257 -3.886 -0.266 0.873  N14 GQT 21 
GQT O31 O3  O 0  1 N N N N N N 64.444 -136.336 39.569 -2.855 0.811  -0.770 O31 GQT 22 
GQT C12 C17 C 0  1 N N S N N N 62.115 -135.876 39.161 -1.430 0.019  0.936  C12 GQT 23 
GQT C32 C18 C 0  1 N N N N N N 61.509 -137.294 39.110 -1.431 0.676  2.318  C32 GQT 24 
GQT O33 O4  O 0  1 N N N N N N 60.096 -137.261 39.358 -1.807 2.049  2.192  O33 GQT 25 
GQT N11 N3  N 0  1 N N N N N N 62.458 -135.456 37.807 -0.389 0.631  0.106  N11 GQT 26 
GQT O39 O5  O 0  1 N N N N N N 60.752 -133.950 37.640 1.161  -0.725 0.929  O39 GQT 27 
GQT C9  C19 C 0  1 N N S N N N 62.202 -134.242 35.750 1.950  0.813  -0.677 C9  GQT 28 
GQT C40 C20 C 0  1 N N N N N N 63.218 -133.100 35.716 1.584  0.652  -2.154 C40 GQT 29 
GQT C41 C21 C 0  1 N N N N N N 64.347 -133.609 34.763 2.605  1.398  -3.016 C41 GQT 30 
GQT C42 C22 C 0  1 N N N N N N 64.441 -132.984 33.423 2.312  1.135  -4.495 C42 GQT 31 
GQT C43 C23 C 0  1 N N N N N N 65.716 -133.247 35.174 2.508  2.899  -2.737 C43 GQT 32 
GQT N8  N4  N 0  1 N N N N N N 60.997 -133.959 34.976 3.233  0.154  -0.417 N8  GQT 33 
GQT O44 O6  O 0  1 N N N N N N 60.506 -136.171 34.756 4.363  1.952  -1.058 O44 GQT 34 
GQT N51 N5  N 0  1 N N N N N N 58.778 -135.613 32.788 6.767  0.825  -1.113 N51 GQT 35 
GQT N52 N6  N 1  1 N N N N N N 58.752 -135.253 31.766 7.813  0.414  -1.107 N52 GQT 36 
GQT N53 N7  N -1 1 N N N N N N 58.728 -134.899 30.708 8.859  0.003  -1.102 N53 GQT 37 
GQT C54 C24 C 0  1 N N N N N N 57.850 -134.654 34.920 6.012  0.189  1.125  C54 GQT 38 
GQT C55 C25 C 0  1 Y N N N N N 56.557 -134.340 34.452 7.268  -0.594 1.409  C55 GQT 39 
GQT C60 C26 C 0  1 Y N N N N N 55.865 -133.233 34.972 8.498  0.036  1.371  C60 GQT 40 
GQT C59 C27 C 0  1 Y N N N N N 54.574 -132.922 34.525 9.650  -0.682 1.631  C59 GQT 41 
GQT C58 C28 C 0  1 Y N N N N N 53.951 -133.717 33.559 9.572  -2.030 1.929  C58 GQT 42 
GQT C57 C29 C 0  1 Y N N N N N 54.626 -134.827 33.043 8.342  -2.659 1.967  C57 GQT 43 
GQT C56 C30 C 0  1 Y N N N N N 55.913 -135.140 33.491 7.189  -1.940 1.713  C56 GQT 44 
GQT H1  H1  H 0  1 N N N N N N 59.033 -133.591 33.423 5.653  -0.903 -0.697 H1  GQT 45 
GQT H2  H2  H 0  1 N N N N N N 65.205 -135.511 41.829 -5.082 -0.121 -0.844 H2  GQT 46 
GQT H3  H3  H 0  1 N N N N N N 67.229 -129.794 40.528 -4.229 -6.287 -2.283 H3  GQT 47 
GQT H4  H4  H 0  1 N N N N N N 65.582 -129.291 40.019 -3.276 -6.489 -0.794 H4  GQT 48 
GQT H5  H5  H 0  1 N N N N N N 66.053 -134.063 41.194 -6.749 -2.397 -1.628 H5  GQT 49 
GQT H6  H6  H 0  1 N N N N N N 62.575 -136.459 44.737 -3.852 2.290  0.461  H6  GQT 50 
GQT H7  H7  H 0  1 N N N N N N 61.949 -136.115 43.089 -4.833 2.315  -1.024 H7  GQT 51 
GQT H8  H8  H 0  1 N N N N N N 63.514 -139.587 42.283 -4.323 4.986  -1.316 H8  GQT 52 
GQT H9  H9  H 0  1 N N N N N N 61.931 -140.435 42.232 -4.624 6.179  -0.030 H9  GQT 53 
GQT H10 H10 H 0  1 N N N N N N 62.176 -138.933 41.279 -3.341 4.961  0.169  H10 GQT 54 
GQT H11 H11 H 0  1 N N N N N N 63.464 -131.789 43.758 -4.470 -2.884 1.944  H11 GQT 55 
GQT H12 H12 H 0  1 N N N N N N 64.340 -129.696 42.786 -3.676 -5.071 1.139  H12 GQT 56 
GQT H13 H13 H 0  1 N N N N N N 66.724 -127.697 41.067 -4.884 -8.257 -1.068 H13 GQT 57 
GQT H14 H14 H 0  1 N N N N N N 65.424 -128.153 41.945 -5.298 -7.338 0.255  H14 GQT 58 
GQT H16 H16 H 0  1 N N N N N N 66.915 -131.967 40.242 -5.944 -4.578 -2.439 H16 GQT 59 
GQT H17 H17 H 0  1 N N N N N N 63.064 -133.983 43.375 -6.194 -1.181 1.793  H17 GQT 60 
GQT H18 H18 H 0  1 N N N N N N 64.655 -134.372 44.111 -7.147 -0.978 0.303  H18 GQT 61 
GQT H19 H19 H 0  1 N N N N N N 64.205 -137.636 42.527 -6.763 1.401  0.236  H19 GQT 62 
GQT H20 H20 H 0  1 N N N N N N 64.724 -136.736 43.993 -5.782 1.376  1.720  H20 GQT 63 
GQT H21 H21 H 0  1 N N N N N N 62.271 -135.100 41.490 -3.821 -0.740 1.716  H21 GQT 64 
GQT H22 H22 H 0  1 N N N N N N 61.385 -135.184 39.606 -1.230 -1.047 1.041  H22 GQT 65 
GQT H23 H23 H 0  1 N N N N N N 61.689 -137.726 38.115 -2.143 0.162  2.964  H23 GQT 66 
GQT H24 H24 H 0  1 N N N N N N 61.993 -137.919 39.874 -0.434 0.611  2.753  H24 GQT 67 
GQT H25 H25 H 0  1 N N N N N N 59.747 -138.144 39.321 -1.829 2.529  3.031  H25 GQT 68 
GQT H26 H26 H 0  1 N N N N N N 63.239 -135.875 37.344 -0.614 1.358  -0.495 H26 GQT 69 
GQT H27 H27 H 0  1 N N N N N N 62.684 -135.149 35.356 2.031  1.873  -0.436 H27 GQT 70 
GQT H28 H28 H 0  1 N N N N N N 63.617 -132.905 36.722 1.591  -0.406 -2.416 H28 GQT 71 
GQT H29 H29 H 0  1 N N N N N N 62.759 -132.183 35.319 0.590  1.064  -2.329 H29 GQT 72 
GQT H30 H30 H 0  1 N N N N N N 64.261 -134.701 34.662 3.608  1.047  -2.776 H30 GQT 73 
GQT H31 H31 H 0  1 N N N N N N 63.492 -133.124 32.885 3.039  1.666  -5.109 H31 GQT 74 
GQT H32 H32 H 0  1 N N N N N N 64.644 -131.909 33.534 2.381  0.065  -4.694 H32 GQT 75 
GQT H33 H33 H 0  1 N N N N N N 65.257 -133.455 32.855 1.308  1.485  -4.734 H33 GQT 76 
GQT H34 H34 H 0  1 N N N N N N 65.904 -133.619 36.192 2.717  3.087  -1.683 H34 GQT 77 
GQT H35 H35 H 0  1 N N N N N N 66.439 -133.699 34.479 3.235  3.430  -3.351 H35 GQT 78 
GQT H36 H36 H 0  1 N N N N N N 65.826 -132.153 35.157 1.504  3.250  -2.976 H36 GQT 79 
GQT H37 H37 H 0  1 N N N N N N 60.742 -133.017 34.759 3.251  -0.756 -0.083 H37 GQT 80 
GQT H39 H39 H 0  1 N N N N N N 57.825 -135.671 35.338 6.153  1.226  1.431  H39 GQT 81 
GQT H40 H40 H 0  1 N N N N N N 58.110 -133.938 35.713 5.180  -0.244 1.681  H40 GQT 82 
GQT H41 H41 H 0  1 N N N N N N 56.333 -132.615 35.724 8.559  1.089  1.138  H41 GQT 83 
GQT H42 H42 H 0  1 N N N N N N 54.058 -132.064 34.929 10.611 -0.191 1.601  H42 GQT 84 
GQT H43 H43 H 0  1 N N N N N N 52.956 -133.476 33.214 10.472 -2.591 2.132  H43 GQT 85 
GQT H44 H44 H 0  1 N N N N N N 54.152 -135.445 32.295 8.281  -3.711 2.204  H44 GQT 86 
GQT H45 H45 H 0  1 N N N N N N 56.419 -136.007 33.094 6.228  -2.432 1.742  H45 GQT 87 
# 
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 
GQT N53 N52 DOUB N N 1  
GQT N52 N51 DOUB N N 2  
GQT N51 C6  SING N N 3  
GQT C57 C56 DOUB Y N 4  
GQT C57 C58 SING Y N 5  
GQT C42 C41 SING N N 6  
GQT C56 C55 SING Y N 7  
GQT C58 C59 DOUB Y N 8  
GQT C6  C7  SING N N 9  
GQT C6  C54 SING N N 10 
GQT C55 C54 SING N N 11 
GQT C55 C60 DOUB Y N 12 
GQT C59 C60 SING Y N 13 
GQT C7  O44 DOUB N N 14 
GQT C7  N8  SING N N 15 
GQT C41 C43 SING N N 16 
GQT C41 C40 SING N N 17 
GQT N8  C9  SING N N 18 
GQT C40 C9  SING N N 19 
GQT C9  C10 SING N N 20 
GQT C10 O39 DOUB N N 21 
GQT C10 N11 SING N N 22 
GQT N11 C12 SING N N 23 
GQT C32 C12 SING N N 24 
GQT C32 O33 SING N N 25 
GQT C12 C13 SING N N 26 
GQT O31 C13 DOUB N N 27 
GQT C13 N14 SING N N 28 
GQT C21 C20 SING N N 29 
GQT C21 N22 SING N N 30 
GQT C23 C20 DOUB Y N 31 
GQT C23 C24 SING Y N 32 
GQT N14 C15 SING N N 33 
GQT C20 C19 SING Y N 34 
GQT C24 C17 DOUB Y N 35 
GQT C28 S27 SING N N 36 
GQT C15 C25 SING N N 37 
GQT C15 C16 SING N N 38 
GQT C19 C18 DOUB Y N 39 
GQT C17 C18 SING Y N 40 
GQT C17 C16 SING N N 41 
GQT C25 C26 SING N N 42 
GQT O29 S27 DOUB N N 43 
GQT S27 C26 SING N N 44 
GQT S27 O30 DOUB N N 45 
GQT C6  H1  SING N N 46 
GQT C15 H2  SING N N 47 
GQT C21 H3  SING N N 48 
GQT C21 H4  SING N N 49 
GQT C24 H5  SING N N 50 
GQT C26 H6  SING N N 51 
GQT C26 H7  SING N N 52 
GQT C28 H8  SING N N 53 
GQT C28 H9  SING N N 54 
GQT C28 H10 SING N N 55 
GQT C18 H11 SING N N 56 
GQT C19 H12 SING N N 57 
GQT N22 H13 SING N N 58 
GQT N22 H14 SING N N 59 
GQT C23 H16 SING N N 60 
GQT C16 H17 SING N N 61 
GQT C16 H18 SING N N 62 
GQT C25 H19 SING N N 63 
GQT C25 H20 SING N N 64 
GQT N14 H21 SING N N 65 
GQT C12 H22 SING N N 66 
GQT C32 H23 SING N N 67 
GQT C32 H24 SING N N 68 
GQT O33 H25 SING N N 69 
GQT N11 H26 SING N N 70 
GQT C9  H27 SING N N 71 
GQT C40 H28 SING N N 72 
GQT C40 H29 SING N N 73 
GQT C41 H30 SING N N 74 
GQT C42 H31 SING N N 75 
GQT C42 H32 SING N N 76 
GQT C42 H33 SING N N 77 
GQT C43 H34 SING N N 78 
GQT C43 H35 SING N N 79 
GQT C43 H36 SING N N 80 
GQT N8  H37 SING N N 81 
GQT C54 H39 SING N N 82 
GQT C54 H40 SING N N 83 
GQT C60 H41 SING N N 84 
GQT C59 H42 SING N N 85 
GQT C58 H43 SING N N 86 
GQT C57 H44 SING N N 87 
GQT C56 H45 SING N N 88 
# 
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 
GQT InChI            InChI                1.03  "InChI=1S/C30H43N7O6S/c1-20(2)15-25(34-29(40)26(36-37-32)17-21-7-5-4-6-8-21)28(39)35-27(19-38)30(41)33-24(13-14-44(3,42)43)16-22-9-11-23(18-31)12-10-22/h4-12,20,24-27,38H,13-19,31H2,1-3H3,(H,33,41)(H,34,40)(H,35,39)/t24-,25+,26+,27+/m1/s1" 
GQT InChIKey         InChI                1.03  NOFMETNXDOBCGZ-WKAQUBQDSA-N                                                                                                                                                                                                                     
GQT SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2"                                                                                                                                        
GQT SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH](CO)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2"                                                                                                                                             
GQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-]"                                                                                                                                         
GQT SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NC(CO)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N+]=[N-]"                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           GQT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GQT "Create component" 2018-10-04 EBI  
GQT "Initial release"  2019-01-30 RCSB 
GQT "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            GQT 
_pdbx_chem_comp_pcm.modified_residue_id                THR 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C25 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG1 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
