data_P8U
# 
_chem_comp.id                                    P8U 
_chem_comp.name                                  "[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},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                    2022-06-17 
_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                     P8U 
_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        8CZW 
_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 
P8U N1  N1  N 0 1 N N N 20.944 20.647 -1.285 1.109  -0.873 -0.020 N1  P8U 1  
P8U C2  C1  C 0 1 N N S 20.971 19.233 -0.985 -0.130 -0.955 -0.798 C2  P8U 2  
P8U C3  C2  C 0 1 N N N 22.021 18.937 0.094  -0.363 -2.403 -1.235 C3  P8U 3  
P8U C4  C3  C 0 1 N N N 23.428 19.425 -0.350 -1.555 -2.461 -2.192 C4  P8U 4  
P8U C6  C4  C 0 1 N N N 23.928 18.617 -1.567 -1.204 -1.732 -3.490 C6  P8U 5  
P8U C8  C5  C 0 1 N N S 17.820 16.987 -0.463 -3.651 0.018  0.342  C8  P8U 6  
P8U C9  C6  C 0 1 N N N 16.815 16.800 -1.625 -4.673 0.792  -0.493 C9  P8U 7  
P8U C10 C7  C 0 1 N N S 16.421 18.181 -2.261 -4.037 2.085  -1.007 C10 P8U 8  
P8U C11 C8  C 0 1 N N N 15.442 17.966 -3.386 -5.028 2.869  -1.839 C11 P8U 9  
P8U C16 C9  C 0 1 N N S 19.110 24.216 -3.892 5.865  -0.785 0.285  C16 P8U 10 
P8U C17 C10 C 0 1 N N R 18.952 25.585 -3.153 7.266  -0.589 -0.298 C17 P8U 11 
P8U C19 C11 C 0 1 N N N 20.087 26.613 -3.033 8.290  0.157  0.560  C19 P8U 12 
P8U C20 C12 C 0 1 N N N 20.955 26.319 -1.802 7.775  1.567  0.857  C20 P8U 13 
P8U C21 C13 C 0 1 N N N 22.056 27.391 -1.596 8.799  2.314  1.714  C21 P8U 14 
P8U C22 C14 C 0 1 N N N 21.498 28.823 -1.565 10.127 2.404  0.960  C22 P8U 15 
P8U C1  C15 C 0 1 N N N 19.920 21.135 -2.196 2.297  -0.798 -0.651 C1  P8U 16 
P8U C12 C16 C 0 1 N N N 14.575 19.753 -1.950 -4.007 4.415  -0.438 C12 P8U 17 
P8U C13 C17 C 0 1 N N N 15.779 19.057 -1.229 -3.701 3.029  0.172  C13 P8U 18 
P8U C14 C18 C 0 1 N N S 18.150 15.645 0.189  -4.302 -1.252 0.895  C14 P8U 19 
P8U C15 C19 C 0 1 N N N 18.665 22.958 -3.099 4.683  -0.739 -0.686 C15 P8U 20 
P8U C18 C20 C 0 1 N N N 17.969 25.120 -4.263 6.822  -1.974 0.178  C18 P8U 21 
P8U C23 C21 C 0 1 N N N 20.545 29.108 -2.738 10.642 0.994  0.663  C23 P8U 22 
P8U C24 C22 C 0 1 N N N 19.468 28.013 -2.907 9.618  0.248  -0.195 C24 P8U 23 
P8U C5  C23 C 0 1 N N N 24.425 19.181 0.818  -1.890 -3.921 -2.502 C5  P8U 24 
P8U C7  C24 C 0 1 N N N 19.601 18.803 -0.459 -1.287 -0.494 0.050  C7  P8U 25 
P8U N2  N2  N 0 1 N N N 19.096 17.503 -0.918 -2.508 -0.346 -0.500 N2  P8U 26 
P8U N3  N3  N 0 1 N N N 14.321 18.913 -3.211 -4.994 4.168  -1.495 N3  P8U 27 
P8U O1  O1  O 0 1 N N N 19.275 20.362 -2.832 2.338  -0.705 -1.862 O1  P8U 28 
P8U O2  O2  O 0 1 N N N 15.512 17.190 -4.281 -5.748 2.395  -2.691 O2  P8U 29 
P8U O3  O3  O 0 1 N N N 16.998 15.051 0.739  -3.315 -2.041 1.562  O3  P8U 30 
P8U O4  O4  O 0 1 N N N 18.970 19.495 0.285  -1.119 -0.256 1.227  O4  P8U 31 
P8U O5  O5  O 0 1 N N N 19.743 22.534 -2.280 3.440  -0.825 0.060  O5  P8U 32 
P8U S1  S1  S 1 1 N Y N 18.969 14.551 -1.000 -5.609 -0.800 2.068  S1  P8U 33 
P8U H1  H1  H 0 1 N N N 21.610 21.272 -0.878 1.074  -0.870 0.949  H1  P8U 34 
P8U H2  H2  H 0 1 N N N 21.210 18.654 -1.889 -0.048 -0.318 -1.679 H2  P8U 35 
P8U H3  H3  H 0 1 N N N 21.738 19.453 1.023  0.527  -2.777 -1.741 H3  P8U 36 
P8U H4  H4  H 0 1 N N N 22.056 17.852 0.274  -0.569 -3.018 -0.359 H4  P8U 37 
P8U H5  H5  H 0 1 N N N 23.393 20.497 -0.596 -2.417 -1.981 -1.728 H5  P8U 38 
P8U H6  H6  H 0 1 N N N 24.924 18.978 -1.864 -0.391 -2.256 -3.993 H6  P8U 39 
P8U H7  H7  H 0 1 N N N 23.989 17.552 -1.300 -2.077 -1.707 -4.141 H7  P8U 40 
P8U H8  H8  H 0 1 N N N 23.227 18.745 -2.405 -0.892 -0.712 -3.262 H8  P8U 41 
P8U H9  H9  H 0 1 N N N 17.380 17.659 0.289  -3.310 0.641  1.168  H9  P8U 42 
P8U H10 H10 H 0 1 N N N 15.908 16.310 -1.240 -4.989 0.182  -1.339 H10 P8U 43 
P8U H11 H11 H 0 1 N N N 17.274 16.166 -2.398 -5.538 1.033  0.124  H11 P8U 44 
P8U H12 H12 H 0 1 N N N 17.329 18.666 -2.648 -3.140 1.864  -1.586 H12 P8U 45 
P8U H13 H13 H 0 1 N N N 19.951 24.110 -4.593 5.672  -0.381 1.279  H13 P8U 46 
P8U H14 H14 H 0 1 N N N 18.497 25.416 -2.166 7.346  -0.428 -1.373 H14 P8U 47 
P8U H15 H15 H 0 1 N N N 20.712 26.572 -3.937 8.440  -0.379 1.496  H15 P8U 48 
P8U H16 H16 H 0 1 N N N 20.311 26.296 -0.911 7.625  2.104  -0.080 H16 P8U 49 
P8U H17 H17 H 0 1 N N N 21.435 25.338 -1.932 6.829  1.503  1.394  H17 P8U 50 
P8U H18 H18 H 0 1 N N N 22.565 27.192 -0.642 8.432  3.318  1.926  H18 P8U 51 
P8U H19 H19 H 0 1 N N N 22.780 27.314 -2.421 8.949  1.777  2.651  H19 P8U 52 
P8U H20 H20 H 0 1 N N N 22.339 29.531 -1.613 9.977  2.941  0.023  H20 P8U 53 
P8U H21 H21 H 0 1 N N N 20.950 28.968 -0.622 10.856 2.936  1.571  H21 P8U 54 
P8U H22 H22 H 0 1 N N N 14.833 20.787 -2.221 -4.425 5.076  0.321  H22 P8U 55 
P8U H23 H23 H 0 1 N N N 13.686 19.755 -1.302 -3.101 4.850  -0.859 H23 P8U 56 
P8U H24 H24 H 0 1 N N N 15.421 18.453 -0.382 -4.345 2.828  1.028  H24 P8U 57 
P8U H25 H25 H 0 1 N N N 16.495 19.809 -0.866 -2.650 2.948  0.449  H25 P8U 58 
P8U H26 H26 H 0 1 N N N 18.893 15.821 0.981  -4.733 -1.826 0.074  H26 P8U 59 
P8U H27 H27 H 0 1 N N N 17.797 23.204 -2.470 4.708  0.197  -1.244 H27 P8U 60 
P8U H28 H28 H 0 1 N N N 18.394 22.155 -3.800 4.750  -1.578 -1.379 H28 P8U 61 
P8U H29 H29 H 0 1 N N N 17.969 25.627 -5.239 7.259  -2.353 1.102  H29 P8U 62 
P8U H30 H30 H 0 1 N N N 16.940 24.837 -3.997 6.609  -2.724 -0.584 H30 P8U 63 
P8U H31 H31 H 0 1 N N N 21.135 29.168 -3.665 11.588 1.059  0.125  H31 P8U 64 
P8U H32 H32 H 0 1 N N N 20.044 30.071 -2.559 10.792 0.458  1.599  H32 P8U 65 
P8U H33 H33 H 0 1 N N N 18.884 28.226 -3.814 9.984  -0.757 -0.406 H33 P8U 66 
P8U H34 H34 H 0 1 N N N 18.803 28.030 -2.031 9.468  0.785  -1.131 H34 P8U 67 
P8U H35 H35 H 0 1 N N N 24.097 19.744 1.704  -2.141 -4.440 -1.577 H35 P8U 68 
P8U H36 H36 H 0 1 N N N 24.455 18.108 1.056  -2.740 -3.963 -3.183 H36 P8U 69 
P8U H37 H37 H 0 1 N N N 25.429 19.518 0.520  -1.028 -4.401 -2.966 H37 P8U 70 
P8U H38 H38 H 0 1 N N N 19.643 16.963 -1.557 -2.631 -0.481 -1.452 H38 P8U 71 
P8U H39 H39 H 0 1 N N N 13.528 18.994 -3.814 -5.550 4.855  -1.896 H39 P8U 72 
P8U H40 H40 H 0 1 N N N 16.596 15.651 1.356  -2.584 -2.319 0.994  H40 P8U 73 
P8U O6  O6  O 0 1 N Y N 18.927 12.929 -0.157 -6.138 -1.887 2.814  O6  P8U 74 
P8U O7  O7  O 0 1 N Y N ?      ?      ?      -5.043 0.221  3.045  O7  P8U 75 
P8U O8  O8  O 0 1 N Y N ?      ?      ?      -6.747 -0.154 1.291  O8  P8U 76 
P8U H41 H41 H 0 1 N Y N ?      ?      ?      -4.660 1.001  2.621  H41 P8U 77 
P8U H42 H42 H 0 1 N Y N ?      ?      ?      -7.494 0.121  1.841  H42 P8U 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 
P8U O2  C11 DOUB N N 1  
P8U C18 C16 SING N N 2  
P8U C18 C17 SING N N 3  
P8U C16 C17 SING N N 4  
P8U C16 C15 SING N N 5  
P8U C11 N3  SING N N 6  
P8U C11 C10 SING N N 7  
P8U N3  C12 SING N N 8  
P8U C17 C19 SING N N 9  
P8U C15 O5  SING N N 10 
P8U C19 C24 SING N N 11 
P8U C19 C20 SING N N 12 
P8U C24 C23 SING N N 13 
P8U O1  C1  DOUB N N 14 
P8U C23 C22 SING N N 15 
P8U O5  C1  SING N N 16 
P8U C10 C9  SING N N 17 
P8U C10 C13 SING N N 18 
P8U C1  N1  SING N N 19 
P8U C12 C13 SING N N 20 
P8U C20 C21 SING N N 21 
P8U C9  C8  SING N N 22 
P8U C21 C22 SING N N 23 
P8U C6  C4  SING N N 24 
P8U N1  C2  SING N N 25 
P8U S1  C14 SING N N 26 
P8U C2  C7  SING N N 27 
P8U C2  C3  SING N N 28 
P8U N2  C8  SING N N 29 
P8U N2  C7  SING N N 30 
P8U C8  C14 SING N N 31 
P8U C7  O4  DOUB N N 32 
P8U C4  C3  SING N N 33 
P8U C4  C5  SING N N 34 
P8U C14 O3  SING N N 35 
P8U N1  H1  SING N N 36 
P8U C2  H2  SING N N 37 
P8U C3  H3  SING N N 38 
P8U C3  H4  SING N N 39 
P8U C4  H5  SING N N 40 
P8U C6  H6  SING N N 41 
P8U C6  H7  SING N N 42 
P8U C6  H8  SING N N 43 
P8U C8  H9  SING N N 44 
P8U C9  H10 SING N N 45 
P8U C9  H11 SING N N 46 
P8U C10 H12 SING N N 47 
P8U C16 H13 SING N N 48 
P8U C17 H14 SING N N 49 
P8U C19 H15 SING N N 50 
P8U C20 H16 SING N N 51 
P8U C20 H17 SING N N 52 
P8U C21 H18 SING N N 53 
P8U C21 H19 SING N N 54 
P8U C22 H20 SING N N 55 
P8U C22 H21 SING N N 56 
P8U C12 H22 SING N N 57 
P8U C12 H23 SING N N 58 
P8U C13 H24 SING N N 59 
P8U C13 H25 SING N N 60 
P8U C14 H26 SING N N 61 
P8U C15 H27 SING N N 62 
P8U C15 H28 SING N N 63 
P8U C18 H29 SING N N 64 
P8U C18 H30 SING N N 65 
P8U C23 H31 SING N N 66 
P8U C23 H32 SING N N 67 
P8U C24 H33 SING N N 68 
P8U C24 H34 SING N N 69 
P8U C5  H35 SING N N 70 
P8U C5  H36 SING N N 71 
P8U C5  H37 SING N N 72 
P8U N2  H38 SING N N 73 
P8U N3  H39 SING N N 74 
P8U O3  H40 SING N N 75 
P8U S1  O6  DOUB N N 76 
P8U S1  O7  SING N N 77 
P8U S1  O8  SING N N 78 
P8U O7  H41 SING N N 79 
P8U 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 
P8U 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" 
P8U InChIKey         InChI                1.03  BNNIGFVXMNVYNU-MWOXCZGJSA-P                                                                                                                                                                                                             
P8U 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"                                                                                                                                         
P8U 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"                                                                                                                                                   
P8U 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"                                                                                                                                        
P8U 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           P8U 
_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~{S},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 
P8U "Create component"   2022-05-26 RCSB 
P8U "Modify coordinates" 2022-05-26 RCSB 
P8U "Initial release"    2022-06-22 RCSB 
# 
