data_EQE
# 
_chem_comp.id                                    EQE 
_chem_comp.name                                  "(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H36 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-04-09 
_chem_comp.pdbx_modified_date                    2018-09-07 
_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                        464.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EQE 
_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        6G8M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
EQE C4  C1  C 0 1 N N S 62.598 -135.734 42.279 -5.417 -0.483 0.639  C4  EQE 1  
EQE C5  C2  C 0 1 N N N 63.690 -134.733 42.114 -6.610 -1.324 1.098  C5  EQE 2  
EQE C6  C3  C 0 1 N N N 63.284 -133.526 42.888 -6.196 -2.794 1.183  C6  EQE 3  
EQE C7  C4  C 0 1 N N N 63.701 -134.308 40.686 -7.072 -0.844 2.476  C7  EQE 4  
EQE C15 C5  C 0 1 N N N 61.224 -141.167 42.286 -1.604 1.969  -0.095 C15 EQE 5  
EQE C17 C6  C 0 1 N N N 61.875 -141.312 40.942 -1.806 1.852  1.417  C17 EQE 6  
EQE C21 C7  C 0 1 N N S 58.259 -139.468 45.322 2.286  -0.316 -0.189 C21 EQE 7  
EQE C22 C8  C 0 1 N N N 57.223 -138.380 45.450 2.509  -1.584 -1.015 C22 EQE 8  
EQE C24 C9  C 0 1 N N N 57.896 -137.074 45.199 3.788  -2.281 -0.545 C24 EQE 9  
EQE C28 C10 C 0 1 N N N 56.984 -141.917 47.451 5.774  1.159  -0.220 C28 EQE 10 
EQE C1  C11 C 0 1 N N N 62.605 -136.211 43.686 -5.860 0.940  0.419  C1  EQE 11 
EQE O3  O1  O 0 1 N N N 61.696 -135.951 44.449 -5.746 1.446  -0.672 O3  EQE 12 
EQE C9  C12 C 0 1 N N R 62.845 -136.901 41.373 -4.864 -1.054 -0.668 C9  EQE 13 
EQE O10 O2  O 0 1 N N N 64.003 -137.503 41.848 -5.866 -0.974 -1.684 O10 EQE 14 
EQE C11 C13 C 0 1 N N N 61.694 -137.854 41.505 -3.655 -0.260 -1.092 C11 EQE 15 
EQE O12 O3  O 0 1 N N N 60.690 -137.663 40.851 -3.687 0.396  -2.111 O12 EQE 16 
EQE N13 N1  N 0 1 N N N 61.804 -138.858 42.342 -2.539 -0.278 -0.337 N13 EQE 17 
EQE C14 C14 C 0 1 N N S 60.702 -139.769 42.468 -1.401 0.574  -0.691 C14 EQE 18 
EQE C16 C15 C 0 1 N N N 60.061 -142.116 42.368 -2.836 2.619  -0.727 C16 EQE 19 
EQE C18 C16 C 0 1 N N N 60.152 -139.650 43.861 -0.133 -0.027 -0.142 C18 EQE 20 
EQE O19 O4  O 0 1 N N N 60.898 -139.583 44.809 -0.187 -0.851 0.746  O19 EQE 21 
EQE N20 N2  N 0 1 N N N 58.845 -139.584 43.990 1.062  0.351  -0.639 N20 EQE 22 
EQE C23 C17 C 0 1 N N N 56.130 -138.591 44.433 1.318  -2.527 -0.834 C23 EQE 23 
EQE C25 C18 C 0 1 N N N 57.693 -140.784 45.760 3.459  0.613  -0.368 C25 EQE 24 
EQE O26 O5  O 0 1 N N N 57.460 -141.625 44.898 3.290  1.719  -0.824 O26 EQE 25 
EQE O27 O6  O 0 1 N N N 57.452 -140.885 46.963 4.692  0.212  -0.020 O27 EQE 26 
EQE C61 C19 C 0 1 Y N N 56.718 -142.018 48.807 7.074  0.538  0.224  C61 EQE 27 
EQE C62 C20 C 0 1 Y N N 56.446 -143.249 49.359 7.842  -0.176 -0.677 C62 EQE 28 
EQE C63 C21 C 0 1 Y N N 56.216 -143.359 50.716 9.033  -0.746 -0.270 C63 EQE 29 
EQE C64 C22 C 0 1 Y N N 56.286 -142.247 51.525 9.458  -0.601 1.038  C64 EQE 30 
EQE C65 C23 C 0 1 Y N N 56.586 -141.020 50.981 8.691  0.114  1.938  C65 EQE 31 
EQE C66 C24 C 0 1 Y N N 56.830 -140.917 49.630 7.501  0.687  1.530  C66 EQE 32 
EQE H1  H1  H 0 1 N N N 61.627 -135.274 42.041 -4.640 -0.508 1.403  H1  EQE 33 
EQE H2  H2  H 0 1 N N N 64.665 -135.125 42.438 -7.426 -1.217 0.384  H2  EQE 34 
EQE H3  H3  H 0 1 N N N 63.255 -133.770 43.960 -5.357 -2.897 1.872  H3  EQE 35 
EQE H4  H4  H 0 1 N N N 64.011 -132.718 42.716 -7.036 -3.388 1.542  H4  EQE 36 
EQE H5  H5  H 0 1 N N N 62.287 -133.198 42.559 -5.898 -3.145 0.194  H5  EQE 37 
EQE H6  H6  H 0 1 N N N 64.498 -133.567 40.530 -7.367 0.203  2.416  H6  EQE 38 
EQE H7  H7  H 0 1 N N N 63.883 -135.183 40.045 -7.922 -1.443 2.803  H7  EQE 39 
EQE H8  H8  H 0 1 N N N 62.729 -133.861 40.429 -6.255 -0.951 3.190  H8  EQE 40 
EQE H9  H9  H 0 1 N N N 61.950 -141.399 43.079 -0.725 2.582  -0.299 H9  EQE 41 
EQE H10 H10 H 0 1 N N N 62.728 -140.621 40.871 -2.684 1.239  1.620  H10 EQE 42 
EQE H11 H11 H 0 1 N N N 62.229 -142.346 40.816 -0.928 1.389  1.866  H11 EQE 43 
EQE H12 H12 H 0 1 N N N 61.145 -141.075 40.154 -1.951 2.846  1.841  H12 EQE 44 
EQE H13 H13 H 0 1 N N N 59.072 -139.219 46.020 2.190  -0.581 0.864  H13 EQE 45 
EQE H14 H14 H 0 1 N N N 56.795 -138.393 46.463 2.606  -1.319 -2.068 H14 EQE 46 
EQE H15 H15 H 0 1 N N N 58.693 -136.923 45.942 3.691  -2.546 0.508  H15 EQE 47 
EQE H16 H16 H 0 1 N N N 58.332 -137.074 44.189 3.947  -3.184 -1.134 H16 EQE 48 
EQE H17 H17 H 0 1 N N N 57.160 -136.261 45.280 4.636  -1.609 -0.675 H17 EQE 49 
EQE H18 H18 H 0 1 N N N 56.031 -142.102 46.933 5.838  1.420  -1.276 H18 EQE 50 
EQE H19 H19 H 0 1 N N N 57.693 -142.723 47.213 5.583  2.058  0.365  H19 EQE 51 
EQE H21 H21 H 0 1 N N N 62.949 -136.565 40.331 -4.580 -2.095 -0.519 H21 EQE 52 
EQE H22 H22 H 0 1 N N N 64.732 -136.899 41.764 -6.167 -0.074 -1.870 H22 EQE 53 
EQE H23 H23 H 0 1 N N N 62.637 -138.986 42.880 -2.488 -0.856 0.440  H23 EQE 54 
EQE H24 H24 H 0 1 N N N 59.918 -139.554 41.727 -1.327 0.650  -1.776 H24 EQE 55 
EQE H25 H25 H 0 1 N N N 59.576 -142.018 43.350 -3.727 2.053  -0.452 H25 EQE 56 
EQE H26 H26 H 0 1 N N N 59.336 -141.877 41.576 -2.932 3.643  -0.366 H26 EQE 57 
EQE H27 H27 H 0 1 N N N 60.420 -143.148 42.238 -2.729 2.624  -1.811 H27 EQE 58 
EQE H28 H28 H 0 1 N N N 58.257 -139.613 43.182 1.111  1.065  -1.293 H28 EQE 59 
EQE H29 H29 H 0 1 N N N 55.635 -139.555 44.621 0.407  -2.031 -1.168 H29 EQE 60 
EQE H30 H30 H 0 1 N N N 55.393 -137.779 44.514 1.477  -3.431 -1.422 H30 EQE 61 
EQE H31 H31 H 0 1 N N N 56.565 -138.593 43.423 1.222  -2.792 0.219  H31 EQE 62 
EQE H32 H32 H 0 1 N N N 56.413 -144.128 48.732 7.510  -0.290 -1.699 H32 EQE 63 
EQE H33 H33 H 0 1 N N N 55.980 -144.322 51.145 9.633  -1.305 -0.974 H33 EQE 64 
EQE H34 H34 H 0 1 N N N 56.105 -142.338 52.586 10.389 -1.046 1.356  H34 EQE 65 
EQE H35 H35 H 0 1 N N N 56.630 -140.143 51.610 9.022  0.227  2.960  H35 EQE 66 
EQE H36 H36 H 0 1 N N N 57.112 -139.963 49.210 6.903  1.249  2.233  H36 EQE 67 
EQE OXT OXT O 0 1 N Y N 63.641 -137.010 43.952 -6.382 1.645  1.434  OXT EQE 68 
EQE H20 H20 H 0 1 N N N 63.561 -137.349 44.836 -6.652 2.554  1.245  H20 EQE 69 
# 
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 
EQE C7  C5  SING N N 1  
EQE O12 C11 DOUB N N 2  
EQE C17 C15 SING N N 3  
EQE C9  C11 SING N N 4  
EQE C9  O10 SING N N 5  
EQE C9  C4  SING N N 6  
EQE C11 N13 SING N N 7  
EQE C5  C4  SING N N 8  
EQE C5  C6  SING N N 9  
EQE C4  C1  SING N N 10 
EQE C15 C16 SING N N 11 
EQE C15 C14 SING N N 12 
EQE N13 C14 SING N N 13 
EQE C14 C18 SING N N 14 
EQE C1  O3  DOUB N N 15 
EQE C18 N20 SING N N 16 
EQE C18 O19 DOUB N N 17 
EQE N20 C21 SING N N 18 
EQE C23 C22 SING N N 19 
EQE O26 C25 DOUB N N 20 
EQE C24 C22 SING N N 21 
EQE C21 C22 SING N N 22 
EQE C21 C25 SING N N 23 
EQE C25 O27 SING N N 24 
EQE O27 C28 SING N N 25 
EQE C28 C61 SING N N 26 
EQE C61 C62 DOUB Y N 27 
EQE C61 C66 SING Y N 28 
EQE C62 C63 SING Y N 29 
EQE C66 C65 DOUB Y N 30 
EQE C63 C64 DOUB Y N 31 
EQE C65 C64 SING Y N 32 
EQE C4  H1  SING N N 33 
EQE C5  H2  SING N N 34 
EQE C6  H3  SING N N 35 
EQE C6  H4  SING N N 36 
EQE C6  H5  SING N N 37 
EQE C7  H6  SING N N 38 
EQE C7  H7  SING N N 39 
EQE C7  H8  SING N N 40 
EQE C15 H9  SING N N 41 
EQE C17 H10 SING N N 42 
EQE C17 H11 SING N N 43 
EQE C17 H12 SING N N 44 
EQE C21 H13 SING N N 45 
EQE C22 H14 SING N N 46 
EQE C24 H15 SING N N 47 
EQE C24 H16 SING N N 48 
EQE C24 H17 SING N N 49 
EQE C28 H18 SING N N 50 
EQE C28 H19 SING N N 51 
EQE C9  H21 SING N N 52 
EQE O10 H22 SING N N 53 
EQE N13 H23 SING N N 54 
EQE C14 H24 SING N N 55 
EQE C16 H25 SING N N 56 
EQE C16 H26 SING N N 57 
EQE C16 H27 SING N N 58 
EQE N20 H28 SING N N 59 
EQE C23 H29 SING N N 60 
EQE C23 H30 SING N N 61 
EQE C23 H31 SING N N 62 
EQE C62 H32 SING N N 63 
EQE C63 H33 SING N N 64 
EQE C64 H34 SING N N 65 
EQE C65 H35 SING N N 66 
EQE C66 H36 SING N N 67 
EQE C1  OXT SING N N 68 
EQE OXT H20 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 
EQE InChI            InChI                1.03  "InChI=1S/C24H36N2O7/c1-13(2)17(23(30)31)20(27)22(29)25-18(14(3)4)21(28)26-19(15(5)6)24(32)33-12-16-10-8-7-9-11-16/h7-11,13-15,17-20,27H,12H2,1-6H3,(H,25,29)(H,26,28)(H,30,31)/t17-,18-,19-,20+/m0/s1" 
EQE InChIKey         InChI                1.03  GGTVHVZKPHXGLU-LWYYNNOASA-N                                                                                                                                                                             
EQE SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](NC(=O)[C@H](O)[C@H](C(C)C)C(O)=O)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1"                                                                                                                        
EQE SMILES           CACTVS               3.385 "CC(C)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)=O)C(=O)N[CH](C(C)C)C(=O)OCc1ccccc1"                                                                                                                             
EQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)O)C(=O)O"                                                                                                                      
EQE SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)OCc1ccccc1)O)C(=O)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 
EQE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic 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 
EQE "Create component" 2018-04-09 EBI  
EQE "Initial release"  2018-09-12 RCSB 
# 
