data_P8C
# 
_chem_comp.id                                    P8C 
_chem_comp.name                                  "[(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]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 H40 F2 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                        568.652 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P8C 
_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        8CZV 
_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 
P8C C02 C1  C 0 1 N N N N N N -21.708 23.778 2.484  -1.036  -1.419 0.382  C02 P8C 1  
P8C C04 C2  C 0 1 N N S N N N -21.152 26.103 1.841  1.370   -1.084 0.582  C04 P8C 2  
P8C C05 C3  C 0 1 N N N N N N -21.410 27.151 0.724  1.914   -2.501 0.779  C05 P8C 3  
P8C C06 C4  C 0 1 N N N N N N -20.800 26.696 -0.634 3.136   -2.454 1.699  C06 P8C 4  
P8C C07 C5  C 0 1 N N N N N N -19.269 26.518 -0.555 2.703   -2.020 3.101  C07 P8C 5  
P8C C08 C6  C 0 1 N N N N N N -21.103 27.667 -1.779 3.774   -3.843 1.769  C08 P8C 6  
P8C C09 C7  C 0 1 N N N N N N -21.673 26.624 3.225  2.396   -0.248 -0.137 C09 P8C 7  
P8C C11 C8  C 0 1 N N S N N N -21.206 27.751 5.396  4.358   1.198  -0.126 C11 P8C 8  
P8C C12 C9  C 0 1 N N N N N N -20.529 26.898 6.528  5.041   0.468  -1.283 C12 P8C 9  
P8C C13 C10 C 0 1 N N S N N N -20.972 25.401 6.489  5.878   -0.689 -0.733 C13 P8C 10 
P8C C14 C11 C 0 1 N N N N N N -20.337 24.567 7.635  6.584   -1.413 -1.857 C14 P8C 11 
P8C C16 C12 C 0 1 N N N N N N -22.682 24.070 7.705  8.169   -1.137 -0.182 C16 P8C 12 
P8C C17 C13 C 0 1 N N N N N N -22.499 25.273 6.752  7.027   -0.152 0.153  C17 P8C 13 
P8C C19 C14 C 0 1 N N R N N N -20.764 29.225 5.521  3.587   2.404  -0.668 C19 P8C 14 
P8C C23 C15 C 0 1 N N N N N N -22.649 21.768 3.292  -3.408  -1.674 0.380  C23 P8C 15 
P8C C24 C16 C 0 1 N N S N N N -22.211 20.369 2.888  -4.592  -1.563 -0.583 C24 P8C 16 
P8C C25 C17 C 0 1 N N R N N N -23.312 19.325 2.702  -5.996  -1.736 0.000  C25 P8C 17 
P8C C26 C18 C 0 1 N N N N N N -23.420 18.360 1.538  -7.121  -0.894 -0.605 C26 P8C 18 
P8C C27 C19 C 0 1 N N N N N N -22.831 16.967 1.613  -6.793  0.591  -0.438 C27 P8C 19 
P8C C28 C20 C 0 1 N N N N N N -23.493 16.072 0.604  -7.918  1.433  -1.043 C28 P8C 20 
P8C C29 C21 C 0 1 N N N N N N -23.221 16.615 -0.824 -9.233  1.117  -0.328 C29 P8C 21 
P8C C30 C22 C 0 1 N N N N N N -23.523 18.148 -0.965 -9.561  -0.368 -0.495 C30 P8C 22 
P8C C31 C23 C 0 1 N N N N N N -22.927 18.940 0.198  -8.436  -1.210 0.110  C31 P8C 23 
P8C C34 C24 C 0 1 N N N N N N -22.378 19.224 3.862  -5.390  -2.837 -0.872 C34 P8C 24 
P8C F32 F1  F 0 1 N N N N N N -21.947 16.356 -1.157 -9.108  1.416  1.033  F32 P8C 25 
P8C F33 F2  F 0 1 N N N N N N -23.929 15.898 -1.735 -10.262 1.887  -0.882 F33 P8C 26 
P8C N03 N1  N 0 1 N N N N N N -21.785 24.814 1.566  0.141   -1.140 -0.214 N03 P8C 27 
P8C N10 N2  N 0 1 N N N N N N -20.805 27.255 4.090  3.428   0.287  0.546  N10 P8C 28 
P8C N15 N3  N 0 1 N N N N N N -21.351 23.842 8.279  7.866   -1.646 -1.525 N15 P8C 29 
P8C O01 O1  O 0 1 N N N N N N -20.950 23.776 3.445  -1.065  -1.714 1.560  O01 P8C 30 
P8C O18 O2  O 0 1 N N N N N N -19.171 24.500 7.950  6.069   -1.738 -2.906 O18 P8C 31 
P8C O20 O3  O 0 1 N N N N N N -21.479 29.941 4.539  4.494   3.292  -1.325 O20 P8C 32 
P8C O21 O4  O 0 1 N N N N N N -22.835 26.459 3.564  2.294   -0.055 -1.330 O21 P8C 33 
P8C O22 O5  O 0 1 N N N N N N -22.544 22.719 2.256  -2.178  -1.367 -0.328 O22 P8C 34 
P8C S1  S1  S 1 1 N Y N N N N -19.017 29.298 5.119  2.779   3.272  0.705  S1  P8C 35 
P8C H1  H1  H 0 1 N N N N N N -20.065 25.959 1.925  1.154   -0.640 1.554  H1  P8C 36 
P8C H2  H2  H 0 1 N N N N N N -20.954 28.108 1.019  1.143   -3.126 1.230  H2  P8C 37 
P8C H3  H3  H 0 1 N N N N N N -22.495 27.284 0.602  2.201   -2.917 -0.186 H3  P8C 38 
P8C H4  H4  H 0 1 N N N N N N -21.241 25.721 -0.889 3.860   -1.741 1.305  H4  P8C 39 
P8C H5  H5  H 0 1 N N N N N N -19.022 25.823 0.261  2.029   -2.768 3.521  H5  P8C 40 
P8C H6  H6  H 0 1 N N N N N N -18.898 26.111 -1.507 3.581   -1.924 3.739  H6  P8C 41 
P8C H7  H7  H 0 1 N N N N N N -18.796 27.492 -0.363 2.189   -1.061 3.042  H7  P8C 42 
P8C H8  H8  H 0 1 N N N N N N -22.190 27.813 -1.859 3.050   -4.556 2.163  H8  P8C 43 
P8C H9  H9  H 0 1 N N N N N N -20.617 28.633 -1.578 4.082   -4.152 0.771  H9  P8C 44 
P8C H10 H10 H 0 1 N N N N N N -20.719 27.252 -2.723 4.644   -3.810 2.424  H10 P8C 45 
P8C H11 H11 H 0 1 N N N N N N -22.298 27.690 5.511  5.111   1.538  0.585  H11 P8C 46 
P8C H12 H12 H 0 1 N N N N N N -19.437 26.947 6.403  4.285   0.077  -1.963 H12 P8C 47 
P8C H13 H13 H 0 1 N N N N N N -20.805 27.323 7.504  5.688   1.162  -1.819 H13 P8C 48 
P8C H14 H14 H 0 1 N N N N N N -20.718 24.959 5.514  5.251   -1.378 -0.167 H14 P8C 49 
P8C H15 H15 H 0 1 N N N N N N -23.409 24.308 8.495  9.127   -0.617 -0.184 H15 P8C 50 
P8C H16 H16 H 0 1 N N N N N N -23.022 23.183 7.149  8.186   -1.955 0.537  H16 P8C 51 
P8C H17 H17 H 0 1 N N N N N N -22.882 26.191 7.222  7.294   0.866  -0.130 H17 P8C 52 
P8C H18 H18 H 0 1 N N N N N N -23.033 25.094 5.807  6.763   -0.206 1.209  H18 P8C 53 
P8C H19 H19 H 0 1 N N N N N N -20.905 29.607 6.543  2.833   2.064  -1.377 H19 P8C 54 
P8C H20 H20 H 0 1 N N N N N N -22.020 22.099 4.132  -3.541  -0.970 1.201  H20 P8C 55 
P8C H21 H21 H 0 1 N N N N N N -23.699 21.723 3.616  -3.356  -2.688 0.776  H21 P8C 56 
P8C H22 H22 H 0 1 N N N N N N -21.358 20.305 2.196  -4.470  -0.850 -1.398 H22 P8C 57 
P8C H23 H23 H 0 1 N N N N N N -24.296 19.719 2.997  -6.076  -1.928 1.070  H23 P8C 58 
P8C H24 H24 H 0 1 N N N N N N -24.500 18.205 1.396  -7.219  -1.127 -1.666 H24 P8C 59 
P8C H25 H25 H 0 1 N N N N N N -22.990 16.558 2.622  -6.695  0.824  0.622  H25 P8C 60 
P8C H26 H26 H 0 1 N N N N N N -21.752 17.016 1.403  -5.857  0.816  -0.948 H26 P8C 61 
P8C H27 H27 H 0 1 N N N N N N -24.577 16.051 0.788  -7.685  2.491  -0.924 H27 P8C 62 
P8C H28 H28 H 0 1 N N N N N N -23.086 15.054 0.693  -8.017  1.200  -2.104 H28 P8C 63 
P8C H29 H29 H 0 1 N N N N N N -23.089 18.514 -1.907 -10.498 -0.593 0.014  H29 P8C 64 
P8C H30 H30 H 0 1 N N N N N N -24.613 18.299 -0.980 -9.659  -0.601 -1.556 H30 P8C 65 
P8C H31 H31 H 0 1 N N N N N N -21.830 18.878 0.156  -8.670  -2.268 -0.009 H31 P8C 66 
P8C H32 H32 H 0 1 N N N N N N -23.238 19.992 0.120  -8.338  -0.977 1.170  H32 P8C 67 
P8C H33 H33 H 0 1 N N N N N N -22.747 19.421 4.880  -5.792  -2.961 -1.878 H33 P8C 68 
P8C H34 H34 H 0 1 N N N N N N -21.629 18.419 3.893  -5.071  -3.753 -0.376 H34 P8C 69 
P8C H35 H35 H 0 1 N N N N N N -22.279 24.678 0.707  0.174   -0.975 -1.169 H35 P8C 70 
P8C H36 H36 H 0 1 N N N N N N -19.854 27.377 3.805  3.555   0.068  1.483  H36 P8C 71 
P8C H37 H37 H 0 1 N N N N N N -21.183 23.231 9.052  8.508   -2.094 -2.098 H37 P8C 72 
P8C H38 H38 H 0 1 N N N N N N -22.407 29.912 4.738  4.963   2.894  -2.071 H38 P8C 73 
P8C O1  O6  O 0 1 N Y N N N N -18.796 31.028 5.500  2.137   4.487  0.342  O1  P8C 74 
P8C O2  O7  O 0 1 N Y N N N N ?       ?      ?      1.738   2.343  1.312  O2  P8C 75 
P8C O3  O8  O 0 1 N Y N N N N ?       ?      ?      3.831   3.583  1.760  O3  P8C 76 
P8C H39 H39 H 0 1 N Y N N N N ?       ?      ?      1.254   2.727  2.056  H39 P8C 77 
P8C H40 H40 H 0 1 N Y N N N N ?       ?      ?      4.326   2.810  2.062  H40 P8C 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 
P8C C08 C06 SING N N 1  
P8C F33 C29 SING N N 2  
P8C F32 C29 SING N N 3  
P8C C30 C29 SING N N 4  
P8C C30 C31 SING N N 5  
P8C C29 C28 SING N N 6  
P8C C06 C07 SING N N 7  
P8C C06 C05 SING N N 8  
P8C C31 C26 SING N N 9  
P8C C28 C27 SING N N 10 
P8C C05 C04 SING N N 11 
P8C C26 C27 SING N N 12 
P8C C26 C25 SING N N 13 
P8C N03 C04 SING N N 14 
P8C N03 C02 SING N N 15 
P8C C04 C09 SING N N 16 
P8C O22 C02 SING N N 17 
P8C O22 C23 SING N N 18 
P8C C02 O01 DOUB N N 19 
P8C C25 C24 SING N N 20 
P8C C25 C34 SING N N 21 
P8C C24 C23 SING N N 22 
P8C C24 C34 SING N N 23 
P8C C09 O21 DOUB N N 24 
P8C C09 N10 SING N N 25 
P8C N10 C11 SING N N 26 
P8C O20 C19 SING N N 27 
P8C S1  C19 SING N N 28 
P8C C11 C19 SING N N 29 
P8C C11 C12 SING N N 30 
P8C C13 C12 SING N N 31 
P8C C13 C17 SING N N 32 
P8C C13 C14 SING N N 33 
P8C C17 C16 SING N N 34 
P8C C14 O18 DOUB N N 35 
P8C C14 N15 SING N N 36 
P8C C16 N15 SING N N 37 
P8C C04 H1  SING N N 38 
P8C C05 H2  SING N N 39 
P8C C05 H3  SING N N 40 
P8C C06 H4  SING N N 41 
P8C C07 H5  SING N N 42 
P8C C07 H6  SING N N 43 
P8C C07 H7  SING N N 44 
P8C C08 H8  SING N N 45 
P8C C08 H9  SING N N 46 
P8C C08 H10 SING N N 47 
P8C C11 H11 SING N N 48 
P8C C12 H12 SING N N 49 
P8C C12 H13 SING N N 50 
P8C C13 H14 SING N N 51 
P8C C16 H15 SING N N 52 
P8C C16 H16 SING N N 53 
P8C C17 H17 SING N N 54 
P8C C17 H18 SING N N 55 
P8C C19 H19 SING N N 56 
P8C C23 H20 SING N N 57 
P8C C23 H21 SING N N 58 
P8C C24 H22 SING N N 59 
P8C C25 H23 SING N N 60 
P8C C26 H24 SING N N 61 
P8C C27 H25 SING N N 62 
P8C C27 H26 SING N N 63 
P8C C28 H27 SING N N 64 
P8C C28 H28 SING N N 65 
P8C C30 H29 SING N N 66 
P8C C30 H30 SING N N 67 
P8C C31 H31 SING N N 68 
P8C C31 H32 SING N N 69 
P8C C34 H33 SING N N 70 
P8C C34 H34 SING N N 71 
P8C N03 H35 SING N N 72 
P8C N10 H36 SING N N 73 
P8C N15 H37 SING N N 74 
P8C O20 H38 SING N N 75 
P8C S1  O1  DOUB N N 76 
P8C S1  O2  SING N N 77 
P8C S1  O3  SING N N 78 
P8C O2  H39 SING N N 79 
P8C O3  H40 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 
P8C InChI            InChI                1.03  "InChI=1S/C24H38F2N3O8S/c1-13(2)9-18(21(31)28-19(22(32)38(34,35)36)11-15-5-8-27-20(15)30)29-23(33)37-12-16-10-17(16)14-3-6-24(25,26)7-4-14/h13-19,22,32H,3-12H2,1-2H3,(H3-2,27,28,29,30,31,33,34,35,36)/q-1/p+2/t15-,16+,17+,18-,19-,22+/m0/s1" 
P8C InChIKey         InChI                1.03  ACNPODIUBZVYHB-PGIRCJHISA-P                                                                                                                                                                                                                     
P8C SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C2CCC(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S+](O)(O)=O"                                                                                                                                            
P8C SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCC(F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O"                                                                                                                                                     
P8C 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]2C3CCC(CC3)(F)F"                                                                                                                                           
P8C SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)[S+](=O)(O)O)NC(=O)OCC2CC2C3CCC(CC3)(F)F"                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           P8C 
_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-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]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 
P8C "Create component"   2022-05-26 RCSB 
P8C "Modify coordinates" 2022-05-26 RCSB 
P8C "Initial release"    2022-06-22 RCSB 
P8C "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            P8C 
_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               C19 
_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      ? 
# 
