data_P8L
# 
_chem_comp.id                                    P8L 
_chem_comp.name                                  "[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H42 N3 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-05-26 
_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                        532.671 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P8L 
_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        8CZT 
_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 
P8L N1  N1  N 0 1 N N N N N N -21.770 24.601 1.590  0.956  0.544  -0.306 N1  P8L 1  
P8L C2  C1  C 0 1 N N S N N N -21.110 25.863 1.880  -0.350 0.545  0.358  C2  P8L 2  
P8L C3  C2  C 0 1 N N N N N N -21.318 26.858 0.722  -0.707 1.972  0.779  C3  P8L 3  
P8L C4  C3  C 0 1 N N N N N N -20.692 26.316 -0.603 -1.822 1.931  1.826  C4  P8L 4  
P8L C6  C4  C 0 1 N N N N N N -19.145 26.323 -0.526 -1.313 1.230  3.086  C6  P8L 5  
P8L C8  C5  C 0 1 N N S N N N -21.197 27.564 5.431  -3.697 -0.591 -1.112 C8  P8L 6  
P8L C9  C6  C 0 1 N N N N N N -20.579 26.774 6.600  -4.850 -1.228 -0.333 C9  P8L 7  
P8L C10 C7  C 0 1 N N S N N N -21.044 25.262 6.554  -4.358 -2.506 0.350  C10 P8L 8  
P8L C11 C8  C 0 1 N N N N N N -20.403 24.475 7.656  -5.479 -3.152 1.134  C11 P8L 9  
P8L C16 C9  C 0 1 N N S N N N -22.355 19.996 3.140  5.716  0.755  -0.184 C16 P8L 10 
P8L C17 C10 C 0 1 N N R N N N -23.241 19.326 2.036  7.069  0.645  0.522  C17 P8L 11 
P8L C19 C11 C 0 1 N N N N N N -22.673 18.525 0.855  8.210  -0.032 -0.239 C19 P8L 12 
P8L C20 C12 C 0 1 N N N N N N -23.584 18.747 -0.361 7.813  -1.470 -0.579 C20 P8L 13 
P8L C21 C13 C 0 1 N N N N N N -23.427 17.677 -1.464 8.955  -2.147 -1.341 C21 P8L 14 
P8L C22 C14 C 0 1 N N N N N N -23.635 16.273 -0.895 10.213 -2.157 -0.470 C22 P8L 15 
P8L C1  C15 C 0 1 N N N N N N -21.625 23.488 2.546  2.085  0.540  0.429  C1  P8L 16 
P8L C12 C16 C 0 1 N N N N N N -22.805 23.936 7.621  -4.433 -4.874 -0.020 C12 P8L 17 
P8L C13 C17 C 0 1 N N N N N N -22.533 25.157 6.686  -3.972 -3.568 -0.705 C13 P8L 18 
P8L C14 C18 C 0 1 N N R N N N -20.815 29.043 5.523  -4.223 0.599  -1.918 C14 P8L 19 
P8L C15 C19 C 0 1 N N N N N N -22.630 21.497 3.428  4.457  0.631  0.678  C15 P8L 20 
P8L C18 C20 C 0 1 N N N N N N -23.466 19.073 3.554  6.582  2.001  0.007  C18 P8L 21 
P8L C23 C21 C 0 1 N N N N N N -22.556 16.017 0.162  10.609 -0.719 -0.130 C23 P8L 22 
P8L C24 C22 C 0 1 N N N N N N -22.602 17.054 1.307  9.468  -0.042 0.632  C24 P8L 23 
P8L C5  C23 C 0 1 N N N N N N -21.103 27.227 -1.790 -2.248 3.359  2.173  C5  P8L 24 
P8L C7  C24 C 0 1 N N N N N N -21.669 26.424 3.195  -1.398 0.025  -0.593 C7  P8L 25 
P8L N2  N2  N 0 1 N N N N N N -20.726 27.022 4.163  -2.670 -0.130 -0.175 N2  P8L 26 
P8L N3  N3  N 0 1 N N N N N N -21.454 23.645 8.308  -5.501 -4.476 0.904  N3  P8L 27 
P8L O1  O1  O 0 1 N N N N N N -20.965 23.619 3.526  2.023  0.445  1.639  O1  P8L 28 
P8L O2  O2  O 0 1 N N N N N N -19.253 24.482 7.955  -6.247 -2.561 1.864  O2  P8L 29 
P8L O3  O3  O 0 1 N N N N N N -21.599 29.731 4.573  -3.176 1.116  -2.741 O3  P8L 30 
P8L O4  O4  O 0 1 N N N N N N -22.834 26.365 3.435  -1.096 -0.253 -1.734 O4  P8L 31 
P8L O5  O5  O 0 1 N N N N N N -22.263 22.251 2.280  3.283  0.642  -0.177 O5  P8L 32 
P8L SG  S1  S 1 1 N Y N N N N -19.081 29.225 5.067  -4.795 1.893  -0.783 SG  P8L 33 
P8L O6  O6  O 0 1 N Y N N N N -18.695 30.925 5.529  -5.630 1.431  0.271  O6  P8L 34 
P8L H1  H1  H 0 1 N N N N N N -22.312 24.490 0.757  1.007  0.541  -1.275 H1  P8L 35 
P8L H2  H2  H 0 1 N N N N N N -20.030 25.694 2.004  -0.310 -0.095 1.239  H2  P8L 36 
P8L H3  H3  H 0 1 N N N N N N -20.841 27.815 0.980  0.172  2.456  1.204  H3  P8L 37 
P8L H4  H4  H 0 1 N N N N N N -22.396 27.015 0.572  -1.046 2.534  -0.091 H4  P8L 38 
P8L H5  H5  H 0 1 N N N N N N -21.048 25.291 -0.784 -2.676 1.385  1.425  H5  P8L 39 
P8L H6  H6  H 0 1 N N N N N N -18.816 25.685 0.308  -2.127 1.141  3.806  H6  P8L 40 
P8L H7  H7  H 0 1 N N N N N N -18.729 25.938 -1.469 -0.948 0.236  2.827  H7  P8L 41 
P8L H8  H8  H 0 1 N N N N N N -18.791 27.351 -0.362 -0.503 1.812  3.524  H8  P8L 42 
P8L H9  H9  H 0 1 N N N N N N -22.292 27.477 5.488  -3.267 -1.327 -1.790 H9  P8L 43 
P8L H10 H10 H 0 1 N N N N N N -19.482 26.818 6.527  -5.208 -0.528 0.422  H10 P8L 44 
P8L H11 H11 H 0 1 N N N N N N -20.901 27.223 7.551  -5.661 -1.471 -1.018 H11 P8L 45 
P8L H12 H12 H 0 1 N N N N N N -20.738 24.840 5.585  -3.511 -2.289 1.000  H12 P8L 46 
P8L H13 H13 H 0 1 N N N N N N -21.317 19.643 3.235  5.639  0.345  -1.191 H13 P8L 47 
P8L H14 H14 H 0 1 N N N N N N -23.981 20.053 1.671  7.062  0.484  1.600  H14 P8L 48 
P8L H15 H15 H 0 1 N N N N N N -21.660 18.884 0.623  8.409  0.518  -1.159 H15 P8L 49 
P8L H16 H16 H 0 1 N N N N N N -23.348 19.730 -0.796 7.614  -2.019 0.341  H16 P8L 50 
P8L H17 H17 H 0 1 N N N N N N -24.629 18.739 -0.017 6.917  -1.462 -1.199 H17 P8L 51 
P8L H18 H18 H 0 1 N N N N N N -22.416 17.746 -1.892 8.672  -3.171 -1.583 H18 P8L 52 
P8L H19 H19 H 0 1 N N N N N N -24.172 17.860 -2.252 9.154  -1.597 -2.261 H19 P8L 53 
P8L H20 H20 H 0 1 N N N N N N -24.631 16.202 -0.434 10.014 -2.707 0.450  H20 P8L 54 
P8L H21 H21 H 0 1 N N N N N N -23.550 15.529 -1.701 11.026 -2.640 -1.013 H21 P8L 55 
P8L H22 H22 H 0 1 N N N N N N -23.572 24.186 8.369  -4.817 -5.574 -0.762 H22 P8L 56 
P8L H23 H23 H 0 1 N N N N N N -23.135 23.066 7.034  -3.607 -5.325 0.530  H23 P8L 57 
P8L H24 H24 H 0 1 N N N N N N -22.942 26.076 7.131  -4.512 -3.406 -1.638 H24 P8L 58 
P8L H25 H25 H 0 1 N N N N N N -22.992 24.992 5.700  -2.896 -3.576 -0.875 H25 P8L 59 
P8L H26 H26 H 0 1 N N N N N N -20.939 29.425 6.547  -5.052 0.274  -2.546 H26 P8L 60 
P8L H27 H27 H 0 1 N N N N N N -22.034 21.824 4.293  4.491  -0.303 1.237  H27 P8L 61 
P8L H28 H28 H 0 1 N N N N N N -23.699 21.644 3.642  4.408  1.469  1.372  H28 P8L 62 
P8L H29 H29 H 0 1 N N N N N N -24.359 19.482 4.049  7.076  2.411  -0.874 H29 P8L 63 
P8L H30 H30 H 0 1 N N N N N N -23.226 18.090 3.985  6.256  2.733  0.747  H30 P8L 64 
P8L H31 H31 H 0 1 N N N N N N -22.707 15.014 0.587  11.506 -0.727 0.490  H31 P8L 65 
P8L H32 H32 H 0 1 N N N N N N -21.569 16.066 -0.321 10.809 -0.170 -1.050 H32 P8L 66 
P8L H33 H33 H 0 1 N N N N N N -23.489 16.843 1.922  9.750  0.982  0.874  H33 P8L 67 
P8L H34 H34 H 0 1 N N N N N N -21.695 16.928 1.917  9.269  -0.592 1.551  H34 P8L 68 
P8L H35 H35 H 0 1 N N N N N N -22.199 27.246 -1.876 -1.394 3.906  2.573  H35 P8L 69 
P8L H36 H36 H 0 1 N N N N N N -20.731 28.247 -1.615 -2.611 3.859  1.275  H36 P8L 70 
P8L H37 H37 H 0 1 N N N N N N -20.670 26.833 -2.721 -3.043 3.330  2.918  H37 P8L 71 
P8L H38 H38 H 0 1 N N N N N N -19.751 27.055 3.945  -2.905 0.064  0.746  H38 P8L 72 
P8L H39 H39 H 0 1 N N N N N N -21.309 23.007 9.064  -6.141 -5.089 1.298  H39 P8L 73 
P8L H40 H40 H 0 1 N N N N N N -22.518 29.645 4.798  -2.404 1.425  -2.248 H40 P8L 74 
P8L O7  O7  O 0 1 N Y N N N N ?       ?      ?      -3.575 2.564  -0.168 O7  P8L 75 
P8L O8  O8  O 0 1 N Y N N N N ?       ?      ?      -5.569 2.928  -1.587 O8  P8L 76 
P8L H41 H41 H 0 1 N Y N N N N ?       ?      ?      -2.948 2.911  -0.817 H41 P8L 77 
P8L H42 H42 H 0 1 N Y N N N N ?       ?      ?      -5.913 3.660  -1.058 H42 P8L 78 
# 
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 
P8L C5  C4  SING N N 1  
P8L C21 C22 SING N N 2  
P8L C21 C20 SING N N 3  
P8L C22 C23 SING N N 4  
P8L C4  C6  SING N N 5  
P8L C4  C3  SING N N 6  
P8L C20 C19 SING N N 7  
P8L C23 C24 SING N N 8  
P8L C3  C2  SING N N 9  
P8L C19 C24 SING N N 10 
P8L C19 C17 SING N N 11 
P8L N1  C2  SING N N 12 
P8L N1  C1  SING N N 13 
P8L C2  C7  SING N N 14 
P8L C17 C16 SING N N 15 
P8L C17 C18 SING N N 16 
P8L O5  C1  SING N N 17 
P8L O5  C15 SING N N 18 
P8L C1  O1  DOUB N N 19 
P8L C16 C15 SING N N 20 
P8L C16 C18 SING N N 21 
P8L C7  O4  DOUB N N 22 
P8L C7  N2  SING N N 23 
P8L N2  C8  SING N N 24 
P8L O3  C14 SING N N 25 
P8L SG  C14 SING N N 26 
P8L C8  C14 SING N N 27 
P8L C8  C9  SING N N 28 
P8L C10 C9  SING N N 29 
P8L C10 C13 SING N N 30 
P8L C10 C11 SING N N 31 
P8L C13 C12 SING N N 32 
P8L C12 N3  SING N N 33 
P8L C11 O2  DOUB N N 34 
P8L C11 N3  SING N N 35 
P8L SG  O6  DOUB N N 36 
P8L N1  H1  SING N N 37 
P8L C2  H2  SING N N 38 
P8L C3  H3  SING N N 39 
P8L C3  H4  SING N N 40 
P8L C4  H5  SING N N 41 
P8L C6  H6  SING N N 42 
P8L C6  H7  SING N N 43 
P8L C6  H8  SING N N 44 
P8L C8  H9  SING N N 45 
P8L C9  H10 SING N N 46 
P8L C9  H11 SING N N 47 
P8L C10 H12 SING N N 48 
P8L C16 H13 SING N N 49 
P8L C17 H14 SING N N 50 
P8L C19 H15 SING N N 51 
P8L C20 H16 SING N N 52 
P8L C20 H17 SING N N 53 
P8L C21 H18 SING N N 54 
P8L C21 H19 SING N N 55 
P8L C22 H20 SING N N 56 
P8L C22 H21 SING N N 57 
P8L C12 H22 SING N N 58 
P8L C12 H23 SING N N 59 
P8L C13 H24 SING N N 60 
P8L C13 H25 SING N N 61 
P8L C14 H26 SING N N 62 
P8L C15 H27 SING N N 63 
P8L C15 H28 SING N N 64 
P8L C18 H29 SING N N 65 
P8L C18 H30 SING N N 66 
P8L C23 H31 SING N N 67 
P8L C23 H32 SING N N 68 
P8L C24 H33 SING N N 69 
P8L C24 H34 SING N N 70 
P8L C5  H35 SING N N 71 
P8L C5  H36 SING N N 72 
P8L C5  H37 SING N N 73 
P8L N2  H38 SING N N 74 
P8L N3  H39 SING N N 75 
P8L O3  H40 SING N N 76 
P8L SG  O7  SING N N 77 
P8L SG  O8  SING N N 78 
P8L O7  H41 SING N N 79 
P8L O8  H42 SING N N 80 
# 
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 
P8L InChI            InChI                1.03  "InChI=1S/C24H40N3O8S/c1-14(2)10-19(27-24(31)35-13-17-11-18(17)15-6-4-3-5-7-15)22(29)26-20(23(30)36(32,33)34)12-16-8-9-25-21(16)28/h14-20,23,30H,3-13H2,1-2H3,(H3-2,25,26,27,28,29,31,32,33,34)/q-1/p+2/t16-,17+,18+,19-,20-,23+/m0/s1" 
P8L InChIKey         InChI                1.03  BNNIGFVXMNVYNU-HUWCRECTSA-P                                                                                                                                                                                                             
P8L SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S+](O)(O)=O"                                                                                                                                          
P8L SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O"                                                                                                                                                   
P8L 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)OC[C@H]2C[C@@H]2C3CCCCC3"                                                                                                                                         
P8L SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)[S+](=O)(O)O)NC(=O)OCC2CC2C3CCCCC3"                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           P8L 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
P8L "Create component"   2022-05-26 RCSB 
P8L "Modify coordinates" 2022-05-26 RCSB 
P8L "Modify coordinates" 2022-06-13 RCSB 
P8L "Initial release"    2022-06-22 RCSB 
P8L "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            P8L 
_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               C14 
_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      ? 
# 
