data_WEQ
# 
_chem_comp.id                                    WEQ 
_chem_comp.name                                  "(1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H37 N5 O8 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-05 
_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                        599.720 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WEQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8E64 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
WEQ C1  C1  C 0 1 N N N N N N -23.613 -3.233 -1.282 -4.477  1.431  0.673  C1  WEQ 1  
WEQ C2  C2  C 0 1 N N N N N N -23.336 -2.190 -0.211 -4.354  0.531  -0.558 C2  WEQ 2  
WEQ C3  C3  C 0 1 N N N N N N -21.908 -2.363 0.237  -3.065  0.868  -1.309 C3  WEQ 3  
WEQ C4  C4  C 0 1 N N N N N N -20.978 -3.893 1.788  -0.706  0.904  -0.949 C4  WEQ 4  
WEQ C5  C5  C 0 1 N N S N N N -20.504 -5.593 3.466  1.725   0.895  -0.779 C5  WEQ 5  
WEQ C6  C6  C 0 1 N N N N N N -21.263 -6.830 3.944  2.093   2.380  -0.785 C6  WEQ 6  
WEQ C12 C7  C 0 1 N N N N N N -16.163 -4.389 4.857  5.264   -0.321 1.526  C12 WEQ 7  
WEQ C14 C8  C 0 1 N N N N N N -15.477 -2.259 3.661  6.425   1.705  2.418  C14 WEQ 8  
WEQ C15 C9  C 0 1 N N N N N N -14.729 -3.162 1.641  8.262   1.756  0.997  C15 WEQ 9  
WEQ C16 C10 C 0 1 N N N N N N -15.356 -4.301 2.427  7.333   0.651  0.446  C16 WEQ 10 
WEQ C17 C11 C 0 1 N N R N N N -16.725 -6.554 6.042  4.191   -2.379 0.603  C17 WEQ 11 
WEQ C18 C12 C 0 1 N N N N N N -24.260 -2.430 0.973  -4.319  -0.934 -0.117 C18 WEQ 12 
WEQ C19 C13 C 0 1 Y N N N N N -22.469 -0.257 -2.150 -7.084  0.349  -0.557 C19 WEQ 13 
WEQ C25 C14 C 0 1 Y N N N N N -20.474 0.156  -2.983 -8.144  -0.319 1.229  C25 WEQ 14 
WEQ C10 C15 C 0 1 N N N N N N -19.008 -5.896 3.480  2.736   0.130  0.035  C10 WEQ 15 
WEQ C11 C16 C 0 1 N N S N N N -16.912 -5.722 4.781  4.858   -1.050 0.243  C11 WEQ 16 
WEQ C13 C17 C 0 1 N N S N N N -16.142 -3.617 3.540  6.002   0.970  1.166  C13 WEQ 17 
WEQ C20 C18 C 0 1 Y N N N N N -21.433 0.133  -4.003 -9.110  -0.063 0.241  C20 WEQ 18 
WEQ C21 C19 C 0 1 Y N N N N N -21.047 0.349  -5.321 -10.454 -0.252 0.521  C21 WEQ 19 
WEQ C22 C20 C 0 1 Y N N N N N -19.712 0.571  -5.570 -10.840 -0.697 1.769  C22 WEQ 20 
WEQ C23 C21 C 0 1 Y N N N N N -18.767 0.585  -4.543 -9.891  -0.956 2.747  C23 WEQ 21 
WEQ C24 C22 C 0 1 Y N N N N N -19.127 0.379  -3.230 -8.552  -0.767 2.488  C24 WEQ 22 
WEQ C7  C23 C 0 1 N N N N N N -22.785 -6.718 3.920  3.447   2.567  -1.474 C7  WEQ 23 
WEQ C8  C24 C 0 1 N N N N N N -23.427 -7.992 4.441  3.320   2.204  -2.955 C8  WEQ 24 
WEQ C9  C25 C 0 1 N N N N N N -23.260 -5.519 4.721  3.889   4.026  -1.343 C9  WEQ 25 
WEQ N1  N1  N 0 1 N N N N N N -20.990 -5.184 2.162  0.394   0.725  -0.191 N1  WEQ 26 
WEQ N2  N2  N 0 1 N N N N N N -18.336 -5.485 4.560  3.917   -0.220 -0.513 N2  WEQ 27 
WEQ N3  N3  N 0 1 N N N N N N -14.659 -2.087 2.624  7.694   2.132  2.298  N3  WEQ 28 
WEQ N4  N4  N 0 1 Y N N N N N -22.699 -0.090 -3.458 -8.413  0.362  -0.878 N4  WEQ 29 
WEQ N5  N5  N 0 1 Y N N N N N -21.168 -0.077 -1.816 -6.930  -0.055 0.680  N5  WEQ 30 
WEQ O1  O1  O 0 1 N N N N N N -21.693 -3.737 0.662  -1.925  0.652  -0.436 O1  WEQ 31 
WEQ O2  O2  O 0 1 N N N N N N -15.663 -1.439 4.583  5.720   1.887  3.389  O2  WEQ 32 
WEQ O3  O3  O 0 1 N N N N N N -17.346 -7.820 5.905  5.096   -3.174 1.372  O3  WEQ 33 
WEQ O4  O4  O 0 1 N N N N N N -18.488 -6.510 2.552  2.488   -0.170 1.184  O4  WEQ 34 
WEQ O5  O5  O 0 1 N N N N N N -20.382 -3.010 2.361  -0.597  1.294  -2.094 O5  WEQ 35 
WEQ S1  S1  S 0 1 N N N N N N -23.666 -0.547 -0.915 -5.775  0.800  -1.646 S1  WEQ 36 
WEQ S2  S2  S 0 1 N Y N N N N -17.488 -5.720 7.451  3.751   -3.265 -0.918 S2  WEQ 37 
WEQ H1  H1  H 0 1 N N N N N N -23.419 -4.237 -0.876 -4.502  2.475  0.359  H1  WEQ 38 
WEQ H2  H2  H 0 1 N N N N N N -24.664 -3.163 -1.599 -5.396  1.191  1.209  H2  WEQ 39 
WEQ H3  H3  H 0 1 N N N N N N -22.956 -3.054 -2.146 -3.621  1.269  1.329  H3  WEQ 40 
WEQ H4  H4  H 0 1 N N N N N N -21.231 -2.128 -0.598 -2.977  0.226  -2.186 H4  WEQ 41 
WEQ H5  H5  H 0 1 N N N N N N -21.703 -1.684 1.077  -3.089  1.911  -1.623 H5  WEQ 42 
WEQ H6  H6  H 0 1 N N N N N N -20.692 -4.783 4.186  1.721   0.517  -1.802 H6  WEQ 43 
WEQ H7  H7  H 0 1 N N N N N N -20.975 -7.674 3.300  1.330   2.941  -1.325 H7  WEQ 44 
WEQ H8  H8  H 0 1 N N N N N N -20.955 -7.037 4.979  2.155   2.743  0.240  H8  WEQ 45 
WEQ H9  H9  H 0 1 N N N N N N -15.124 -4.592 5.157  4.373   -0.081 2.105  H9  WEQ 46 
WEQ H10 H10 H 0 1 N N N N N N -16.649 -3.762 5.619  5.920   -0.961 2.115  H10 WEQ 47 
WEQ H11 H11 H 0 1 N N N N N N -13.726 -3.435 1.281  9.273   1.370  1.124  H11 WEQ 48 
WEQ H12 H12 H 0 1 N N N N N N -15.360 -2.876 0.787  8.266   2.615  0.326  H12 WEQ 49 
WEQ H13 H13 H 0 1 N N N N N N -16.026 -4.892 1.786  7.222   0.738  -0.635 H13 WEQ 50 
WEQ H14 H14 H 0 1 N N N N N N -14.579 -4.956 2.847  7.698   -0.339 0.721  H14 WEQ 51 
WEQ H15 H15 H 0 1 N N N N N N -15.654 -6.652 6.273  3.290   -2.188 1.185  H15 WEQ 52 
WEQ H16 H16 H 0 1 N N N N N N -24.063 -1.677 1.751  -5.238  -1.174 0.419  H16 WEQ 53 
WEQ H17 H17 H 0 1 N N N N N N -25.306 -2.351 0.643  -4.232  -1.575 -0.994 H17 WEQ 54 
WEQ H18 H18 H 0 1 N N N N N N -24.079 -3.435 1.381  -3.464  -1.096 0.539  H18 WEQ 55 
WEQ H19 H19 H 0 1 N N N N N N -16.508 -6.292 3.931  5.743   -1.240 -0.363 H19 WEQ 56 
WEQ H20 H20 H 0 1 N N N N N N -17.179 -3.474 3.201  5.375   1.608  0.543  H20 WEQ 57 
WEQ H21 H21 H 0 1 N N N N N N -21.771 0.343  -6.123 -11.198 -0.051 -0.235 H21 WEQ 58 
WEQ H22 H22 H 0 1 N N N N N N -19.387 0.739  -6.586 -11.887 -0.844 1.986  H22 WEQ 59 
WEQ H23 H23 H 0 1 N N N N N N -17.729 0.762  -4.784 -10.205 -1.304 3.720  H23 WEQ 60 
WEQ H24 H24 H 0 1 N N N N N N -18.398 0.390  -2.433 -7.818  -0.972 3.254  H24 WEQ 61 
WEQ H25 H25 H 0 1 N N N N N N -23.100 -6.578 2.875  4.186   1.919  -1.004 H25 WEQ 62 
WEQ H26 H26 H 0 1 N N N N N N -24.522 -7.889 4.415  4.254   2.433  -3.467 H26 WEQ 63 
WEQ H27 H27 H 0 1 N N N N N N -23.123 -8.840 3.810  3.105   1.140  -3.051 H27 WEQ 64 
WEQ H28 H28 H 0 1 N N N N N N -23.100 -8.170 5.476  2.510   2.780  -3.402 H28 WEQ 65 
WEQ H29 H29 H 0 1 N N N N N N -24.358 -5.465 4.685  3.979   4.285  -0.288 H29 WEQ 66 
WEQ H30 H30 H 0 1 N N N N N N -22.932 -5.623 5.766  4.853   4.159  -1.834 H30 WEQ 67 
WEQ H31 H31 H 0 1 N N N N N N -22.834 -4.600 4.293  3.149   4.673  -1.814 H31 WEQ 68 
WEQ H32 H32 H 0 1 N N N N N N -21.340 -5.875 1.530  0.305   0.482  0.744  H32 WEQ 69 
WEQ H33 H33 H 0 1 N N N N N N -18.841 -4.983 5.262  4.143   0.077  -1.408 H33 WEQ 70 
WEQ H34 H34 H 0 1 N N N N N N -14.054 -1.296 2.529  8.174   2.622  2.983  H34 WEQ 71 
WEQ H35 H35 H 0 1 N N N N N N -23.577 -0.118 -3.936 -8.796  0.620  -1.731 H35 WEQ 72 
WEQ H37 H37 H 0 1 N N N N N N -17.219 -8.323 6.700  5.374   -2.761 2.201  H37 WEQ 73 
WEQ O6  O6  O 0 1 N Y N N N N -16.818 -6.668 8.824  4.877   -3.370 -1.778 O6  WEQ 74 
WEQ O7  O7  O 0 1 N Y N N N N ?       ?      ?      2.949   -4.400 -0.620 O7  WEQ 75 
WEQ O8  O8  O 0 1 N Y N N N N ?       ?      ?      2.807   -2.320 -1.648 O8  WEQ 76 
WEQ H36 H36 H 0 1 N Y N N N N ?       ?      ?      2.483   -2.663 -2.493 H36 WEQ 77 
# 
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 
WEQ C22 C21 DOUB Y N 1  
WEQ C22 C23 SING Y N 2  
WEQ C21 C20 SING Y N 3  
WEQ C23 C24 DOUB Y N 4  
WEQ C20 N4  SING Y N 5  
WEQ C20 C25 DOUB Y N 6  
WEQ N4  C19 SING Y N 7  
WEQ C24 C25 SING Y N 8  
WEQ C25 N5  SING Y N 9  
WEQ C19 N5  DOUB Y N 10 
WEQ C19 S1  SING N N 11 
WEQ C1  C2  SING N N 12 
WEQ S1  C2  SING N N 13 
WEQ C2  C3  SING N N 14 
WEQ C2  C18 SING N N 15 
WEQ C3  O1  SING N N 16 
WEQ O1  C4  SING N N 17 
WEQ C15 C16 SING N N 18 
WEQ C15 N3  SING N N 19 
WEQ C4  N1  SING N N 20 
WEQ C4  O5  DOUB N N 21 
WEQ N1  C5  SING N N 22 
WEQ C16 C13 SING N N 23 
WEQ O4  C10 DOUB N N 24 
WEQ N3  C14 SING N N 25 
WEQ C5  C10 SING N N 26 
WEQ C5  C6  SING N N 27 
WEQ C10 N2  SING N N 28 
WEQ C13 C14 SING N N 29 
WEQ C13 C12 SING N N 30 
WEQ C14 O2  DOUB N N 31 
WEQ C7  C6  SING N N 32 
WEQ C7  C8  SING N N 33 
WEQ C7  C9  SING N N 34 
WEQ N2  C11 SING N N 35 
WEQ C11 C12 SING N N 36 
WEQ C11 C17 SING N N 37 
WEQ O3  C17 SING N N 38 
WEQ C17 S2  SING N N 39 
WEQ C1  H1  SING N N 40 
WEQ C1  H2  SING N N 41 
WEQ C1  H3  SING N N 42 
WEQ C3  H4  SING N N 43 
WEQ C3  H5  SING N N 44 
WEQ C5  H6  SING N N 45 
WEQ C6  H7  SING N N 46 
WEQ C6  H8  SING N N 47 
WEQ C12 H9  SING N N 48 
WEQ C12 H10 SING N N 49 
WEQ C15 H11 SING N N 50 
WEQ C15 H12 SING N N 51 
WEQ C16 H13 SING N N 52 
WEQ C16 H14 SING N N 53 
WEQ C17 H15 SING N N 54 
WEQ C18 H16 SING N N 55 
WEQ C18 H17 SING N N 56 
WEQ C18 H18 SING N N 57 
WEQ C11 H19 SING N N 58 
WEQ C13 H20 SING N N 59 
WEQ C21 H21 SING N N 60 
WEQ C22 H22 SING N N 61 
WEQ C23 H23 SING N N 62 
WEQ C24 H24 SING N N 63 
WEQ C7  H25 SING N N 64 
WEQ C8  H26 SING N N 65 
WEQ C8  H27 SING N N 66 
WEQ C8  H28 SING N N 67 
WEQ C9  H29 SING N N 68 
WEQ C9  H30 SING N N 69 
WEQ C9  H31 SING N N 70 
WEQ N1  H32 SING N N 71 
WEQ N2  H33 SING N N 72 
WEQ N3  H34 SING N N 73 
WEQ N4  H35 SING N N 74 
WEQ O3  H37 SING N N 75 
WEQ S2  O6  DOUB N N 76 
WEQ S2  O7  DOUB N N 77 
WEQ S2  O8  SING N N 78 
WEQ O8  H36 SING N N 79 
# 
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 
WEQ SMILES           ACDLabs              12.01 "CC(C)CC(NC(=O)OCC(C)(C)Sc1nc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O"                                                                                                                                                                                  
WEQ InChI            InChI                1.06  "InChI=1S/C25H37N5O8S2/c1-14(2)11-18(21(32)27-19(22(33)40(35,36)37)12-15-9-10-26-20(15)31)30-24(34)38-13-25(3,4)39-23-28-16-7-5-6-8-17(16)29-23/h5-8,14-15,18-19,22,33H,9-13H2,1-4H3,(H,26,31)(H,27,32)(H,28,29)(H,30,34)(H,35,36,37)/t15-,18-,19-,22+/m0/s1" 
WEQ InChIKey         InChI                1.06  NRGPZDKZNYWRRP-SXTKRDDTSA-N                                                                                                                                                                                                                                   
WEQ SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                                              
WEQ SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                                    
WEQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2[nH]c3ccccc3n2"                                                                                                                                                               
WEQ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2[nH]c3ccccc3n2"                                                                                                                                                                                  
# 
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 
WEQ "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                              
WEQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WEQ "Create component" 2022-09-05 RCSB 
WEQ "Initial release"  2022-09-14 RCSB 
WEQ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WEQ 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C17 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
