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 2018-04-06 _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 # 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 E0Y O O1 O 0 1 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 30.262 -10.762 -24.273 3.594 0.917 0.095 C11 E0Y 2 E0Y OXT O2 O 0 1 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 27.484 -9.912 -21.613 -1.804 1.670 0.442 C3 E0Y 4 E0Y N N1 N 0 1 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 27.152 -9.402 -19.450 -2.384 -0.600 0.358 C5 E0Y 6 E0Y C6 C4 C 0 1 N N R 26.099 -9.945 -18.761 -3.267 -1.628 -0.352 C6 E0Y 7 E0Y C7 C5 C 0 1 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 24.505 -10.561 -20.311 -5.257 -0.264 -0.203 O14 E0Y 9 E0Y CB C6 C 0 1 N N S 28.530 -10.295 -20.883 -0.621 0.980 -0.271 C2 E0Y 10 E0Y CG C7 C 0 1 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 30.228 -11.647 -22.889 2.186 0.600 -0.451 C10 E0Y 12 E0Y C13 C9 C 0 1 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 31.531 -12.233 -23.011 2.178 -0.951 -0.510 C14 E0Y 14 E0Y C15 C11 C 0 1 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 32.031 -10.253 -26.957 6.521 -1.627 -0.205 C16 E0Y 16 E0Y C C13 C 0 1 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 26.085 -10.261 -17.256 -2.727 -3.035 -0.086 C8 E0Y 18 E0Y C9 C15 C 0 1 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 31.670 -10.623 -24.494 4.446 -0.247 -0.190 N12 E0Y 20 E0Y N15 N3 N 0 1 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 24.778 -10.671 -16.936 -2.588 -3.234 1.322 O8 E0Y 22 E0Y S2 S1 S 0 1 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 29.779 -9.783 -24.135 3.994 1.801 -0.403 H1 E0Y 24 E0Y H2 H2 H 0 1 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 26.703 -11.616 -24.192 -1.588 4.940 -0.174 H3 E0Y 26 E0Y HA H4 H 0 1 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 26.907 -8.149 -20.966 -3.683 0.922 0.900 H5 E0Y 28 E0Y HD2 H7 H 0 1 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 26.244 -10.982 -19.097 -3.262 -1.433 -1.424 H8 E0Y 30 E0Y H9 H9 H 0 1 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 23.983 -9.853 -18.629 -4.690 -1.603 1.266 H10 E0Y 32 E0Y H11 H11 H 0 1 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 28.279 -11.355 -21.034 -0.503 1.378 -1.278 H12 E0Y 34 E0Y HG2 H13 H 0 1 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 29.013 -10.112 -18.796 -1.071 -0.849 -1.361 H14 E0Y 36 E0Y H15 H15 H 0 1 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 33.122 -11.824 -24.363 3.923 -2.259 -0.587 H16 E0Y 38 E0Y H17 H17 H 0 1 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 31.465 -13.186 -23.557 1.941 -1.377 0.465 H18 E0Y 40 E0Y H19 H19 H 0 1 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 31.436 -11.178 -26.970 6.430 -2.349 0.606 H20 E0Y 42 E0Y H21 H21 H 0 1 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 33.010 -10.440 -27.422 7.573 -1.387 -0.361 H22 E0Y 44 E0Y H23 H23 H 0 1 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 26.477 -9.479 -15.294 -0.612 -2.638 -0.197 H24 E0Y 46 E0Y H25 H25 H 0 1 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 25.866 -8.272 -16.475 -1.413 -2.805 -1.778 H26 E0Y 48 E0Y H27 H27 H 0 1 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 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 #