data_PRDCC_002385
# 
_chem_comp.id                                    PRD_002385 
_chem_comp.name                                  "Papain-like protease peptide inhibitor VIR250" 
_chem_comp.formula                               "C23 H32 N6 O6 S" 
_chem_comp.formula_weight                        520.602 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_002385 C1  C1  C 0 1 N N N 21.655 68.440 -1.912 -4.779 3.249  -0.922 ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_002385 O1  O1  O 0 1 N N N 21.951 68.455 -3.053 -4.175 2.586  -1.739 ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_002385 C2  C2  C 0 1 N N N 20.264 67.993 -1.473 -5.804 4.255  -1.377 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_002385 C3  C3  C 0 1 N N N 21.770 70.182 0.929  -2.197 2.450  0.259  UB4 2 C    polymer 1 1 4  ? ? ? 
PRD_002385 C4  C4  C 0 1 N N S 22.257 68.821 0.470  -3.544 2.099  0.836  UB4 2 CA   polymer 1 1 5  ? ? ? 
PRD_002385 C5  C5  C 0 1 N N N 23.468 68.462 1.322  -3.957 0.706  0.356  UB4 2 CB   polymer 1 1 6  ? ? ? 
PRD_002385 C6  C6  C 0 1 N N N 23.514 66.975 1.657  -5.264 0.297  1.039  UB4 2 CG   polymer 1 1 7  ? ? ? 
PRD_002385 C7  C7  C 0 1 Y N N 23.806 66.190 0.391  -5.671 -1.075 0.566  UB4 2 CD   polymer 1 1 8  ? ? ? 
PRD_002385 C8  C8  C 0 1 Y N N 25.950 65.098 -2.336 -5.519 -4.649 1.013  UB4 2 CT1  polymer 1 1 9  ? ? ? 
PRD_002385 C9  C9  C 0 1 Y N N 23.447 63.901 -2.761 -7.107 -4.183 -1.214 UB4 2 CT2  polymer 1 1 10 ? ? ? 
PRD_002385 C10 C10 C 0 1 Y N N 23.654 64.737 -1.657 -6.558 -3.105 -0.525 UB4 2 CZ2  polymer 1 1 11 ? ? ? 
PRD_002385 C11 C11 C 0 1 Y N N 24.889 65.333 -1.438 -5.754 -3.322 0.600  UB4 2 CZ1  polymer 1 1 12 ? ? ? 
PRD_002385 C12 C12 C 0 1 Y N N 25.738 64.274 -3.424 -6.064 -5.692 0.326  UB4 2 CI1  polymer 1 1 13 ? ? ? 
PRD_002385 C13 C13 C 0 1 Y N N 24.497 63.671 -3.647 -6.859 -5.470 -0.789 UB4 2 CI2  polymer 1 1 14 ? ? ? 
PRD_002385 N1  N1  N 0 1 Y N N 25.011 66.178 -0.274 -5.315 -2.165 1.132  UB4 2 NE1  polymer 1 1 15 ? ? ? 
PRD_002385 N2  N2  N 0 1 N N N 22.624 68.854 -0.926 -4.536 3.081  0.393  UB4 2 N    polymer 1 1 16 ? ? ? 
PRD_002385 O2  O2  O 0 1 N N N 22.301 71.184 0.582  -2.123 3.173  -0.711 UB4 2 O    polymer 1 1 17 ? ? ? 
PRD_002385 S1  S1  S 0 1 Y N N 22.681 65.240 -0.416 -6.669 -1.367 -0.787 UB4 2 SE1  polymer 1 1 18 ? ? ? 
PRD_002385 N3  N3  N 0 1 N N N 20.632 70.207 1.822  -1.075 1.960  0.822  DPP 3 N    polymer 1 1 19 ? ? ? 
PRD_002385 C14 C14 C 0 1 N N S 20.126 71.463 2.311  0.235  2.302  0.262  DPP 3 CA   polymer 1 1 20 ? ? ? 
PRD_002385 C15 C15 C 0 1 N N N 20.211 71.271 3.811  1.229  1.225  0.615  DPP 3 C    polymer 1 1 21 ? ? ? 
PRD_002385 O3  O3  O 0 1 N N N 19.259 70.955 4.443  0.878  0.267  1.271  DPP 3 O    polymer 1 1 22 ? ? ? 
PRD_002385 C16 C16 C 0 1 N N N 18.683 71.660 1.863  0.704  3.638  0.840  DPP 3 CB   polymer 1 1 23 ? ? ? 
PRD_002385 N4  N4  N 0 1 N N N 18.499 71.061 0.552  -0.321 4.662  0.599  DPP 3 NG   polymer 1 1 24 ? ? ? 
PRD_002385 N5  N5  N 0 1 N N N 21.470 71.462 4.492  2.508  1.327  0.203  GLY 4 N    polymer 1 1 25 ? ? ? 
PRD_002385 C17 C17 C 0 1 N N N 21.403 71.218 5.926  3.474  0.281  0.547  GLY 4 CA   polymer 1 1 26 ? ? ? 
PRD_002385 C18 C18 C 0 1 N N N 21.809 72.442 6.755  4.821  0.632  -0.030 GLY 4 C    polymer 1 1 27 ? ? ? 
PRD_002385 O4  O4  O 0 1 N N N 22.196 73.425 6.248  4.961  1.656  -0.665 GLY 4 O    polymer 1 1 28 ? ? ? 
PRD_002385 N6  N6  N 0 1 N N N 21.780 72.498 8.199  5.871  -0.191 0.161  GVE 5 N    polymer 1 1 29 ? ? ? 
PRD_002385 C19 C19 C 0 1 N N N 22.148 73.735 8.831  7.181  0.150  -0.400 GVE 5 C1   polymer 1 1 30 ? ? ? 
PRD_002385 C20 C20 C 0 1 N N N 22.805 73.505 10.204 8.190  -0.942 -0.041 GVE 5 CB   polymer 1 1 31 ? ? ? 
PRD_002385 C21 C21 C 0 1 N N N 22.238 73.181 11.570 9.558  -0.586 -0.626 GVE 5 CG   polymer 1 1 32 ? ? ? 
PRD_002385 C22 C22 C 0 1 N N N 20.749 73.041 11.984 10.552 -1.662 -0.273 GVE 5 C    polymer 1 1 33 ? ? ? 
PRD_002385 O5  O5  O 0 1 N N N 19.780 72.834 11.048 11.825 -1.561 -0.684 GVE 5 OXT  polymer 1 1 34 ? ? ? 
PRD_002385 O6  O6  O 0 1 N N N 20.289 73.085 13.054 10.202 -2.616 0.380  GVE 5 O    polymer 1 1 35 ? ? ? 
PRD_002385 C23 C23 C 0 1 N N N 18.694 72.049 11.453 12.727 -2.634 -0.306 GVE 5 CH3  polymer 1 1 36 ? ? ? 
PRD_002385 H1  H1  H 0 1 N N N 19.670 67.720 -2.358 -5.864 4.246  -2.465 ACE 1 H1   polymer 1 1 37 ? ? ? 
PRD_002385 H2  H2  H 0 1 N N N 20.352 67.122 -0.807 -6.776 3.999  -0.957 ACE 1 H2   polymer 1 1 38 ? ? ? 
PRD_002385 H3  H3  H 0 1 N N N 19.767 68.815 -0.937 -5.512 5.249  -1.038 ACE 1 H3   polymer 1 1 39 ? ? ? 
PRD_002385 H4  H4  H 0 1 N N N 21.464 68.077 0.638  -3.487 2.105  1.925  UB4 2 HA   polymer 1 1 40 ? ? ? 
PRD_002385 H5  H5  H 0 1 N N N 24.381 68.730 0.771  -4.101 0.721  -0.724 UB4 2 HB1  polymer 1 1 41 ? ? ? 
PRD_002385 H6  H6  H 0 1 N N N 23.424 69.036 2.260  -3.176 -0.012 0.608  UB4 2 HB2  polymer 1 1 42 ? ? ? 
PRD_002385 H7  H7  H 0 1 N N N 22.544 66.660 2.070  -5.120 0.282  2.119  UB4 2 HG1  polymer 1 1 43 ? ? ? 
PRD_002385 H8  H8  H 0 1 N N N 24.306 66.788 2.397  -6.045 1.015  0.787  UB4 2 HG2  polymer 1 1 44 ? ? ? 
PRD_002385 H9  H9  H 0 1 N N N 26.915 65.556 -2.175 -4.902 -4.840 1.878  UB4 2 HT1  polymer 1 1 45 ? ? ? 
PRD_002385 H10 H10 H 0 1 N N N 22.484 63.440 -2.924 -7.726 -4.011 -2.082 UB4 2 HT2  polymer 1 1 46 ? ? ? 
PRD_002385 H11 H11 H 0 1 N N N 26.547 64.092 -4.116 -5.875 -6.703 0.654  UB4 2 HI1  polymer 1 1 47 ? ? ? 
PRD_002385 H12 H12 H 0 1 N N N 24.353 63.029 -4.503 -7.285 -6.306 -1.323 UB4 2 HI2  polymer 1 1 48 ? ? ? 
PRD_002385 H13 H13 H 0 1 N N N 23.535 69.159 -1.205 -5.019 3.612  1.047  UB4 2 H2   polymer 1 1 49 ? ? ? 
PRD_002385 H14 H14 H 0 1 N N N 20.196 69.351 2.100  -1.134 1.382  1.599  DPP 3 H    polymer 1 1 50 ? ? ? 
PRD_002385 H15 H15 H 0 1 N N N 20.751 72.310 1.990  0.156  2.382  -0.822 DPP 3 HA   polymer 1 1 51 ? ? ? 
PRD_002385 H16 H16 H 0 1 N N N 18.006 71.179 2.584  0.868  3.533  1.912  DPP 3 HB2  polymer 1 1 52 ? ? ? 
PRD_002385 H17 H17 H 0 1 N N N 18.459 72.736 1.810  1.635  3.936  0.357  DPP 3 HB3  polymer 1 1 53 ? ? ? 
PRD_002385 H18 H18 H 0 1 N N N 17.552 71.189 0.256  -1.211 4.380  0.981  DPP 3 HG1  polymer 1 1 54 ? ? ? 
PRD_002385 H19 H19 H 0 1 N N N 19.115 71.498 -0.103 -0.035 5.556  0.971  DPP 3 HG2  polymer 1 1 55 ? ? ? 
PRD_002385 H20 H20 H 0 1 N N N 22.309 71.736 4.023  2.789  2.093  -0.321 GLY 4 H    polymer 1 1 56 ? ? ? 
PRD_002385 H21 H21 H 0 1 N N N 20.371 70.942 6.188  3.553  0.201  1.631  GLY 4 HA2  polymer 1 1 57 ? ? ? 
PRD_002385 H22 H22 H 0 1 N N N 22.079 70.386 6.173  3.140  -0.672 0.135  GLY 4 HA3  polymer 1 1 58 ? ? ? 
PRD_002385 H23 H23 H 0 1 N N N 21.512 71.701 8.741  5.760  -1.010 0.669  GVE 5 H2   polymer 1 1 59 ? ? ? 
PRD_002385 H24 H24 H 0 1 N N N 22.858 74.269 8.182  7.102  0.230  -1.484 GVE 5 HA1  polymer 1 1 60 ? ? ? 
PRD_002385 H25 H25 H 0 1 N N N 21.244 74.347 8.967  7.515  1.103  0.012  GVE 5 HA2  polymer 1 1 61 ? ? ? 
PRD_002385 H26 H26 H 0 1 N N N 23.506 72.679 10.016 8.268  -1.023 1.043  GVE 5 HB1  polymer 1 1 62 ? ? ? 
PRD_002385 H27 H27 H 0 1 N N N 23.370 74.433 10.376 7.856  -1.895 -0.452 GVE 5 HB2  polymer 1 1 63 ? ? ? 
PRD_002385 H28 H28 H 0 1 N N N 22.692 72.215 11.836 9.479  -0.506 -1.711 GVE 5 HG1  polymer 1 1 64 ? ? ? 
PRD_002385 H29 H29 H 0 1 N N N 22.636 73.967 12.229 9.892  0.367  -0.215 GVE 5 HG2  polymer 1 1 65 ? ? ? 
PRD_002385 H30 H30 H 0 0 N N N 17.981 71.951 10.621 12.775 -2.704 0.780  GVE 5 HH31 polymer 1 1 66 ? ? ? 
PRD_002385 H31 H31 H 0 0 N N N 19.052 71.052 11.748 12.362 -3.576 -0.715 GVE 5 HH32 polymer 1 1 67 ? ? ? 
PRD_002385 H32 H32 H 0 0 N N N 18.195 72.527 12.309 13.722 -2.428 -0.701 GVE 5 HH33 polymer 1 1 68 ? ? ? 
# 
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 
PRD_002385 C1  O1  DOUB N N 1  
PRD_002385 C1  C2  SING N N 2  
PRD_002385 C2  H1  SING N N 3  
PRD_002385 C2  H2  SING N N 4  
PRD_002385 C2  H3  SING N N 5  
PRD_002385 C13 C12 DOUB Y N 6  
PRD_002385 C13 C9  SING Y N 7  
PRD_002385 C12 C8  SING Y N 8  
PRD_002385 C9  C10 DOUB Y N 9  
PRD_002385 C8  C11 DOUB Y N 10 
PRD_002385 C10 C11 SING Y N 11 
PRD_002385 C10 S1  SING Y N 12 
PRD_002385 C11 N1  SING Y N 13 
PRD_002385 N2  C4  SING N N 14 
PRD_002385 S1  C7  SING Y N 15 
PRD_002385 N1  C7  DOUB Y N 16 
PRD_002385 C7  C6  SING N N 17 
PRD_002385 C4  C3  SING N N 18 
PRD_002385 C4  C5  SING N N 19 
PRD_002385 O2  C3  DOUB N N 20 
PRD_002385 C5  C6  SING N N 21 
PRD_002385 C4  H4  SING N N 22 
PRD_002385 C5  H5  SING N N 23 
PRD_002385 C5  H6  SING N N 24 
PRD_002385 C6  H7  SING N N 25 
PRD_002385 C6  H8  SING N N 26 
PRD_002385 C8  H9  SING N N 27 
PRD_002385 C9  H10 SING N N 28 
PRD_002385 C12 H11 SING N N 29 
PRD_002385 C13 H12 SING N N 30 
PRD_002385 N2  H13 SING N N 31 
PRD_002385 N3  C14 SING N N 32 
PRD_002385 N3  H14 SING N N 33 
PRD_002385 C14 C15 SING N N 34 
PRD_002385 C14 C16 SING N N 35 
PRD_002385 C14 H15 SING N N 36 
PRD_002385 C15 O3  DOUB N N 37 
PRD_002385 C16 N4  SING N N 38 
PRD_002385 C16 H16 SING N N 39 
PRD_002385 C16 H17 SING N N 40 
PRD_002385 N4  H18 SING N N 41 
PRD_002385 N4  H19 SING N N 42 
PRD_002385 N5  C17 SING N N 43 
PRD_002385 N5  H20 SING N N 44 
PRD_002385 C17 C18 SING N N 45 
PRD_002385 C17 H21 SING N N 46 
PRD_002385 C17 H22 SING N N 47 
PRD_002385 C18 O4  DOUB N N 48 
PRD_002385 N6  C19 SING N N 49 
PRD_002385 N6  H23 SING N N 50 
PRD_002385 C19 C20 SING N N 51 
PRD_002385 C19 H24 SING N N 52 
PRD_002385 C19 H25 SING N N 53 
PRD_002385 C20 C21 SING N N 54 
PRD_002385 C20 H26 SING N N 55 
PRD_002385 C20 H27 SING N N 56 
PRD_002385 C21 C22 SING N N 57 
PRD_002385 C21 H28 SING N N 58 
PRD_002385 C21 H29 SING N N 59 
PRD_002385 C22 O5  SING N N 60 
PRD_002385 C22 O6  DOUB N N 61 
PRD_002385 O5  C23 SING N N 62 
PRD_002385 C23 H30 SING N N 63 
PRD_002385 C23 H31 SING N N 64 
PRD_002385 C23 H32 SING N N 65 
PRD_002385 C1  N2  SING N N 66 
PRD_002385 C3  N3  SING N N 67 
PRD_002385 C15 N5  SING N N 68 
PRD_002385 C18 N6  SING N N 69 
# 
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 
PRD_002385 InChI            InChI                1.06  "InChI=1S/C23H32N6O6S/c1-14(30)27-16(9-10-20-28-15-6-3-4-7-18(15)36-20)23(34)29-17(12-24)22(33)26-13-19(31)25-11-5-8-21(32)35-2/h3-4,6-7,16-17H,5,8-13,24H2,1-2H3,(H,25,31)(H,26,33)(H,27,30)(H,29,34)/t16-,17-/m0/s1" 
PRD_002385 InChIKey         InChI                1.06  QVVUIVUVZUMKFL-IRXDYDNUSA-N                                                                                                                                                                                            
PRD_002385 SMILES_CANONICAL CACTVS               3.385 "COC(=O)CCCNC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H](CCc1sc2ccccc2n1)NC(C)=O"                                                                                                                                                  
PRD_002385 SMILES           CACTVS               3.385 "COC(=O)CCCNC(=O)CNC(=O)[CH](CN)NC(=O)[CH](CCc1sc2ccccc2n1)NC(C)=O"                                                                                                                                                    
PRD_002385 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H](CCc1nc2ccccc2s1)C(=O)N[C@@H](CN)C(=O)NCC(=O)NCCCC(=O)OC"                                                                                                                                                
PRD_002385 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(CCc1nc2ccccc2s1)C(=O)NC(CN)C(=O)NCC(=O)NCCCC(=O)OC"                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002385 
_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        "methyl 4-[2-[[(2~{S})-2-[[(2~{S})-2-acetamido-4-(1,3-benzothiazol-2-yl)butanoyl]amino]-3-azanyl-propanoyl]amino]ethanoylamino]butanoate" 
# 
