data_E0Y
# 
_chem_comp.id                                    E0Y 
_chem_comp.name                                  "(3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C15 H27 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               PRO 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-22 
_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                        345.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E0Y 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6BOI 
_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 
E0Y O   O1  O 0 1 N N N N N N 27.211 -9.467  -23.950 -2.905 3.138  -1.036 O12 E0Y 1  
E0Y C11 C1  C 0 1 N N N N N N 30.262 -10.762 -24.273 3.594  0.917  0.095  C11 E0Y 2  
E0Y OXT O2  O 0 1 N N N N N N 26.868 -11.507 -23.263 -1.382 4.095  0.248  O13 E0Y 3  
E0Y CA  C2  C 0 1 N N R N N N 27.484 -9.912  -21.613 -1.804 1.670  0.442  C3  E0Y 4  
E0Y N   N1  N 0 1 N N N N N N 26.742 -9.114  -20.761 -2.958 0.762  0.217  N4  E0Y 5  
E0Y CD  C3  C 0 1 N N R N N N 27.152 -9.402  -19.450 -2.384 -0.600 0.358  C5  E0Y 6  
E0Y C6  C4  C 0 1 N N R N N N 26.099 -9.945  -18.761 -3.267 -1.628 -0.352 C6  E0Y 7  
E0Y C7  C5  C 0 1 N N N N N N 24.756 -9.752  -19.405 -4.699 -1.523 0.178  C7  E0Y 8  
E0Y O14 O3  O 0 1 N N N N N N 24.505 -10.561 -20.311 -5.257 -0.264 -0.203 O14 E0Y 9  
E0Y CB  C6  C 0 1 N N S N N N 28.530 -10.295 -20.883 -0.621 0.980  -0.271 C2  E0Y 10 
E0Y CG  C7  C 0 1 N N N N N N 28.173 -10.382 -19.453 -1.003 -0.513 -0.326 C1  E0Y 11 
E0Y C10 C8  C 0 1 N N R N N N 30.228 -11.647 -22.889 2.186  0.600  -0.451 C10 E0Y 12 
E0Y C13 C9  C 0 1 N N N N N N 32.381 -11.273 -23.765 3.644  -1.255 -0.907 C13 E0Y 13 
E0Y C14 C10 C 0 1 N N N N N N 31.531 -12.233 -23.011 2.178  -0.951 -0.510 C14 E0Y 14 
E0Y C15 C11 C 0 1 N N N N N N 32.228 -9.804  -25.539 5.767  -0.373 0.152  C15 E0Y 15 
E0Y C16 C12 C 0 1 N N N N N N 32.031 -10.253 -26.957 6.521  -1.627 -0.205 C16 E0Y 16 
E0Y C   C13 C 0 1 N N N N N N 27.165 -10.316 -23.029 -2.071 3.021  -0.169 C31 E0Y 17 
E0Y C8  C14 C 0 1 N N R N N N 26.085 -10.261 -17.256 -2.727 -3.035 -0.086 C8  E0Y 18 
E0Y C9  C15 C 0 1 N N N N N N 26.528 -9.140  -16.339 -1.362 -3.193 -0.761 C9  E0Y 19 
E0Y N12 N2  N 0 1 N N N N N N 31.670 -10.623 -24.494 4.446  -0.247 -0.190 N12 E0Y 20 
E0Y N15 N3  N 0 1 N N N N N N 32.899 -8.733  -25.260 6.365  0.585  0.782  N15 E0Y 21 
E0Y O8  O4  O 0 1 N N N N N N 24.778 -10.671 -16.936 -2.588 -3.234 1.322  O8  E0Y 22 
E0Y S2  S1  S 0 1 N N N N N N 30.290 -10.594 -21.480 0.906  1.206  0.682  S2  E0Y 23 
E0Y H1  H1  H 0 1 N N N N N N 29.779 -9.783  -24.135 3.994  1.801  -0.403 H1  E0Y 24 
E0Y H2  H2  H 0 1 N N N N N N 29.777 -11.297 -25.103 3.544  1.088  1.170  H2  E0Y 25 
E0Y HXT H3  H 0 1 N N N N N N 26.703 -11.616 -24.192 -1.588 4.940  -0.174 H3  E0Y 26 
E0Y HA  H4  H 0 1 N N N N N N 28.039 -9.034  -21.975 -1.601 1.768  1.509  H4  E0Y 27 
E0Y H   H5  H 0 1 N N N N N N 26.907 -8.149  -20.966 -3.683 0.922  0.900  H5  E0Y 28 
E0Y HD2 H7  H 0 1 N N N N N N 27.510 -8.487  -18.955 -2.273 -0.859 1.411  H7  E0Y 29 
E0Y H8  H8  H 0 1 N N N N N N 26.244 -10.982 -19.097 -3.262 -1.433 -1.424 H8  E0Y 30 
E0Y H9  H9  H 0 1 N N N N N N 24.719 -8.738  -19.829 -5.301 -2.330 -0.240 H9  E0Y 31 
E0Y H10 H10 H 0 1 N N N N N N 23.983 -9.853  -18.629 -4.690 -1.603 1.266  H10 E0Y 32 
E0Y H11 H11 H 0 1 N N N N N N 23.644 -10.379 -20.669 -6.165 -0.129 0.100  H11 E0Y 33 
E0Y HB2 H12 H 0 1 N N N N N N 28.279 -11.355 -21.034 -0.503 1.378  -1.278 H12 E0Y 34 
E0Y HG2 H13 H 0 1 N N N N N N 27.797 -11.378 -19.177 -0.272 -1.111 0.219  H13 E0Y 35 
E0Y HG3 H14 H 0 1 N N N N N N 29.013 -10.112 -18.796 -1.071 -0.849 -1.361 H14 E0Y 36 
E0Y H15 H15 H 0 1 N N N N N N 29.375 -12.340 -22.839 2.053  1.026  -1.446 H15 E0Y 37 
E0Y H16 H16 H 0 1 N N N N N N 33.122 -11.824 -24.363 3.923  -2.259 -0.587 H16 E0Y 38 
E0Y H17 H17 H 0 1 N N N N N N 32.901 -10.606 -23.062 3.775  -1.151 -1.984 H17 E0Y 39 
E0Y H18 H18 H 0 1 N N N N N N 31.465 -13.186 -23.557 1.941  -1.377 0.465  H18 E0Y 40 
E0Y H19 H19 H 0 1 N N N N N N 31.958 -12.410 -22.013 1.485  -1.309 -1.271 H19 E0Y 41 
E0Y H20 H20 H 0 1 N N N N N N 31.436 -11.178 -26.970 6.430  -2.349 0.606  H20 E0Y 42 
E0Y H21 H21 H 0 1 N N N N N N 31.502 -9.470  -27.519 6.106  -2.053 -1.119 H21 E0Y 43 
E0Y H22 H22 H 0 1 N N N N N N 33.010 -10.440 -27.422 7.573  -1.387 -0.361 H22 E0Y 44 
E0Y H23 H23 H 0 1 N N N N N N 26.770 -11.107 -17.096 -3.420 -3.773 -0.491 H23 E0Y 45 
E0Y H24 H24 H 0 1 N N N N N N 26.477 -9.479  -15.294 -0.612 -2.638 -0.197 H24 E0Y 46 
E0Y H25 H25 H 0 1 N N N N N N 27.562 -8.855  -16.582 -1.090 -4.248 -0.787 H25 E0Y 47 
E0Y H26 H26 H 0 1 N N N N N N 25.866 -8.272  -16.475 -1.413 -2.805 -1.778 H26 E0Y 48 
E0Y H27 H27 H 0 1 N N N N N N 32.963 -8.577  -24.274 5.880  1.392  1.012  H27 E0Y 49 
E0Y H28 H28 H 0 1 N N N N N N 24.728 -10.876 -16.010 -2.249 -4.107 1.564  H28 E0Y 50 
# 
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 
E0Y C16 C15 SING N N 1  
E0Y C15 N15 DOUB N N 2  
E0Y C15 N12 SING N N 3  
E0Y N12 C11 SING N N 4  
E0Y N12 C13 SING N N 5  
E0Y C11 C10 SING N N 6  
E0Y O   C   DOUB N N 7  
E0Y C13 C14 SING N N 8  
E0Y OXT C   SING N N 9  
E0Y C   CA  SING N N 10 
E0Y C14 C10 SING N N 11 
E0Y C10 S2  SING N N 12 
E0Y CA  CB  SING N N 13 
E0Y CA  N   SING N N 14 
E0Y S2  CB  SING N N 15 
E0Y CB  CG  SING N N 16 
E0Y N   CD  SING N N 17 
E0Y O14 C7  SING N N 18 
E0Y CG  CD  SING N N 19 
E0Y CD  C6  SING N N 20 
E0Y C7  C6  SING N N 21 
E0Y C6  C8  SING N N 22 
E0Y C8  O8  SING N N 23 
E0Y C8  C9  SING N N 24 
E0Y C11 H1  SING N N 25 
E0Y C11 H2  SING N N 26 
E0Y OXT HXT SING N N 27 
E0Y CA  HA  SING N N 28 
E0Y N   H   SING N N 29 
E0Y CD  HD2 SING N N 30 
E0Y C6  H8  SING N N 31 
E0Y C7  H9  SING N N 32 
E0Y C7  H10 SING N N 33 
E0Y O14 H11 SING N N 34 
E0Y CB  HB2 SING N N 35 
E0Y CG  HG2 SING N N 36 
E0Y CG  HG3 SING N N 37 
E0Y C10 H15 SING N N 38 
E0Y C13 H16 SING N N 39 
E0Y C13 H17 SING N N 40 
E0Y C14 H18 SING N N 41 
E0Y C14 H19 SING N N 42 
E0Y C16 H20 SING N N 43 
E0Y C16 H21 SING N N 44 
E0Y C16 H22 SING N N 45 
E0Y C8  H23 SING N N 46 
E0Y C9  H24 SING N N 47 
E0Y C9  H25 SING N N 48 
E0Y C9  H26 SING N N 49 
E0Y N15 H27 SING N N 50 
E0Y O8  H28 SING N N 51 
# 
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 
E0Y SMILES           ACDLabs              12.01 "O=C(O)C1C(CC(N1)C(C(O)C)CO)SC2CN(CC2)/C(=N)C"                                                                                                                             
E0Y InChI            InChI                1.03  "InChI=1S/C15H27N3O4S/c1-8(20)11(7-19)12-5-13(14(17-12)15(21)22)23-10-3-4-18(6-10)9(2)16/h8,10-14,16-17,19-20H,3-7H2,1-2H3,(H,21,22)/b16-9+/t8-,10-,11-,12-,13+,14+/m1/s1" 
E0Y InChIKey         InChI                1.03  BSDSVSWWQWOWPI-SXFXLBHASA-N                                                                                                                                                
E0Y SMILES_CANONICAL CACTVS               3.385 "C[C@@H](O)[C@@H](CO)[C@H]1C[C@H](S[C@@H]2CCN(C2)C(C)=N)[C@H](N1)C(O)=O"                                                                                                   
E0Y SMILES           CACTVS               3.385 "C[CH](O)[CH](CO)[CH]1C[CH](S[CH]2CCN(C2)C(C)=N)[CH](N1)C(O)=O"                                                                                                            
E0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\C)/N1CC[C@H](C1)SC2C[C@@H](NC2C(=O)O)[C@H](CO)[C@@H](C)O"                                                                                                        
E0Y SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C(CO)C1CC(C(N1)C(=O)O)SC2CCN(C2)C(=N)C)O"                                                                                                                              
# 
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 
E0Y "SYSTEMATIC NAME" ACDLabs              12.01 "(3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline"                         
E0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-5-[(2~{R},3~{R})-1,3-bis(oxidanyl)butan-2-yl]-3-[(3~{R})-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-pyrrolidine-2-carboxylic 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 
E0Y "Create component" 2017-11-22 RCSB 
E0Y "Initial release"  2018-04-11 RCSB 
E0Y "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            E0Y 
_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               C7 
_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      ? 
# 
