data_MXU
# 
_chem_comp.id                                    MXU 
_chem_comp.name                                  "~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H35 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-09 
_chem_comp.pdbx_modified_date                    2023-09-23 
_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                        505.564 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MXU 
_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        8AIQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
MXU N1  N1  N 0 1 N N N -8.615  2.418  21.642 -0.820 -1.707 -0.056 N1  MXU 1  
MXU N3  N2  N 0 1 N N N -6.839  0.779  24.260 2.536  -0.221 0.323  N3  MXU 2  
MXU C4  C1  C 0 1 N N N -7.990  1.857  20.533 -2.027 -1.179 0.224  C4  MXU 3  
MXU C5  C2  C 0 1 N N N -9.936  2.771  21.644 -0.672 -2.610 -1.063 C5  MXU 4  
MXU C6  C3  C 0 1 N N S -7.828  2.524  22.884 0.348  -1.301 0.729  C6  MXU 5  
MXU C7  C4  C 0 1 N N N -8.761  0.671  17.159 -4.603 0.313  -0.282 C7  MXU 6  
MXU C8  C5  C 0 1 N N N -8.091  0.064  14.876 -5.916 2.283  0.022  C8  MXU 7  
MXU C10 C6  C 0 1 N N N -9.228  -0.921 14.707 -5.686 2.753  -1.416 C10 MXU 8  
MXU C13 C7  C 0 1 N N N -8.236  3.695  23.782 0.956  -2.527 1.411  C13 MXU 9  
MXU C15 C8  C 0 1 N N N -7.618  6.193  24.234 0.429  -4.255 3.303  C15 MXU 10 
MXU C17 C9  C 0 1 N N S -6.839  -0.419 25.080 3.532  0.389  -0.562 C17 MXU 11 
MXU C20 C10 C 0 1 N N S -6.204  -1.812 23.076 3.219  2.660  0.431  C20 MXU 12 
MXU C21 C11 C 0 1 N N N -7.454  -2.655 22.898 2.732  3.273  -0.903 C21 MXU 13 
MXU C22 C12 C 0 1 N N N -7.145  -3.565 21.712 2.593  4.766  -0.530 C22 MXU 14 
MXU C24 C13 C 0 1 N N N -7.085  -1.066 27.451 3.884  -1.795 -1.683 C24 MXU 15 
MXU C1  C14 C 0 1 N N N -10.699 2.624  20.551 -1.734 -3.002 -1.804 C1  MXU 16 
MXU C2  C15 C 0 1 N N N -10.136 2.082  19.400 -3.007 -2.477 -1.538 C2  MXU 17 
MXU C3  C16 C 0 1 N N N -8.791  1.698  19.403 -3.156 -1.562 -0.532 C3  MXU 18 
MXU N2  N3  N 0 1 N N N -8.163  1.136  18.280 -4.418 -1.022 -0.246 N2  MXU 19 
MXU O1  O1  O 0 1 N N N -7.816  0.250  16.314 -5.788 0.838  0.085  O1  MXU 20 
MXU C9  C17 C 0 1 N N N -8.393  1.392  14.221 -4.878 2.928  0.942  C9  MXU 21 
MXU C11 C18 C 0 1 N N N -6.793  -0.501 14.358 -7.320 2.691  0.473  C11 MXU 22 
MXU C12 C19 C 0 1 N N N -7.905  1.169  23.581 1.372  -0.674 -0.182 C12 MXU 23 
MXU C14 C20 C 0 1 N N N -7.402  4.912  23.493 -0.039 -3.091 2.428  C14 MXU 24 
MXU C16 C21 C 0 1 N N N -8.014  6.080  22.804 -0.581 -4.501 2.180  C16 MXU 25 
MXU C18 C22 C 0 1 N N R -6.675  0.057  26.526 4.569  -0.662 -0.963 C18 MXU 26 
MXU C19 C23 C 0 1 N N N -5.848  -1.434 24.511 4.227  1.539  0.168  C19 MXU 27 
MXU N4  N4  N 0 1 N N N -5.688  -3.550 21.639 3.521  4.979  0.587  N4  MXU 28 
MXU C23 C24 C 0 1 N N N -5.125  -2.612 22.374 3.884  3.812  1.152  C23 MXU 29 
MXU O2  O2  O 0 1 N N N -7.513  1.186  26.776 5.217  -1.163 0.208  O2  MXU 30 
MXU N5  N5  N 0 1 N N N -6.299  -2.218 27.375 3.290  -1.577 -2.873 N5  MXU 31 
MXU O3  O3  O 0 1 N N N -8.040  -0.985 28.214 3.867  -2.904 -1.191 O3  MXU 32 
MXU O4  O4  O 0 1 N N N -3.931  -2.403 22.460 4.635  3.701  2.097  O4  MXU 33 
MXU O5  O5  O 0 1 N N N -6.803  1.557  20.622 -2.144 -0.371 1.130  O5  MXU 34 
MXU O6  O6  O 0 1 N N N -8.880  0.434  23.452 1.148  -0.576 -1.370 O6  MXU 35 
MXU O7  O7  O 0 1 N N N -9.940  0.665  16.939 -3.702 1.042  -0.645 O7  MXU 36 
MXU H1  H1  H 0 1 N N N -6.005  1.328  24.207 2.716  -0.299 1.273  H1  MXU 37 
MXU H2  H2  H 0 1 N N N -10.374 3.176  22.544 0.305  -3.018 -1.273 H2  MXU 38 
MXU H3  H3  H 0 1 N N N -6.777  2.684  22.602 0.043  -0.578 1.485  H3  MXU 39 
MXU H4  H4  H 0 1 N N N -8.967  -1.871 15.197 -6.426 2.293  -2.071 H4  MXU 40 
MXU H5  H5  H 0 1 N N N -10.140 -0.510 15.165 -5.782 3.838  -1.464 H5  MXU 41 
MXU H6  H6  H 0 1 N N N -9.404  -1.098 13.636 -4.686 2.463  -1.737 H6  MXU 42 
MXU H7  H7  H 0 1 N N N -9.295  3.934  23.603 1.179  -3.287 0.662  H7  MXU 43 
MXU H8  H8  H 0 1 N N N -8.098  3.406  24.834 1.875  -2.241 1.922  H8  MXU 44 
MXU H9  H9  H 0 1 N N N -6.757  6.816  24.519 1.445  -4.620 3.155  H9  MXU 45 
MXU H10 H10 H 0 1 N N N -8.390  6.253  25.016 0.061  -4.294 4.328  H10 MXU 46 
MXU H11 H11 H 0 1 N N N -7.838  -0.874 25.007 3.037  0.771  -1.456 H11 MXU 47 
MXU H12 H12 H 0 1 N N N -6.348  -0.878 22.513 2.375  2.284  1.009  H12 MXU 48 
MXU H13 H13 H 0 1 N N N -8.324  -2.017 22.681 3.474  3.135  -1.689 H13 MXU 49 
MXU H14 H14 H 0 1 N N N -7.652  -3.250 23.802 1.770  2.853  -1.197 H14 MXU 50 
MXU H15 H15 H 0 1 N N N -7.589  -3.169 20.787 2.872  5.394  -1.377 H15 MXU 51 
MXU H16 H16 H 0 1 N N N -7.519  -4.584 21.891 1.571  4.984  -0.221 H16 MXU 52 
MXU H17 H17 H 0 1 N N N -11.737 2.922  20.564 -1.601 -3.719 -2.600 H17 MXU 53 
MXU H18 H18 H 0 1 N N N -10.734 1.958  18.509 -3.858 -2.783 -2.128 H18 MXU 54 
MXU H19 H19 H 0 1 N N N -7.166  1.073  18.312 -5.157 -1.608 -0.023 H19 MXU 55 
MXU H20 H20 H 0 1 N N N -9.342  1.787  14.612 -3.877 2.638  0.620  H20 MXU 56 
MXU H21 H21 H 0 1 N N N -7.582  2.102  14.441 -4.974 4.013  0.894  H21 MXU 57 
MXU H22 H22 H 0 1 N N N -8.474  1.254  13.133 -5.042 2.593  1.966  H22 MXU 58 
MXU H23 H23 H 0 1 N N N -6.592  -1.466 14.846 -7.484 2.356  1.497  H23 MXU 59 
MXU H24 H24 H 0 1 N N N -6.866  -0.649 13.270 -7.417 3.775  0.425  H24 MXU 60 
MXU H25 H25 H 0 1 N N N -5.974  0.200  14.579 -8.060 2.231  -0.183 H25 MXU 61 
MXU H26 H26 H 0 1 N N N -6.357  4.703  23.220 -0.715 -2.363 2.877  H26 MXU 62 
MXU H27 H27 H 0 1 N N N -7.447  6.622  22.033 -0.229 -5.027 1.293  H27 MXU 63 
MXU H28 H28 H 0 1 N N N -9.079  6.059  22.529 -1.613 -4.701 2.467  H28 MXU 64 
MXU H29 H29 H 0 1 N N N -5.620  0.311  26.705 5.309  -0.208 -1.622 H29 MXU 65 
MXU H30 H30 H 0 1 N N N -5.865  -2.340 25.135 4.626  1.180  1.117  H30 MXU 66 
MXU H31 H31 H 0 1 N N N -4.839  -0.997 24.527 5.042  1.921  -0.448 H31 MXU 67 
MXU H32 H32 H 0 1 N N N -5.164  -4.194 21.081 3.832  5.849  0.882  H32 MXU 68 
MXU H33 H33 H 0 1 N N N -8.150  0.966  27.445 4.617  -1.582 0.840  H33 MXU 69 
MXU H34 H34 H 0 1 N N N -6.510  -3.006 27.953 2.849  -2.307 -3.336 H34 MXU 70 
MXU H35 H35 H 0 1 N N N -5.525  -2.255 26.742 3.303  -0.691 -3.266 H35 MXU 71 
# 
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 
MXU C9  C8  SING N N 1  
MXU C11 C8  SING N N 2  
MXU C10 C8  SING N N 3  
MXU C8  O1  SING N N 4  
MXU O1  C7  SING N N 5  
MXU O7  C7  DOUB N N 6  
MXU C7  N2  SING N N 7  
MXU N2  C3  SING N N 8  
MXU C2  C3  DOUB N N 9  
MXU C2  C1  SING N N 10 
MXU C3  C4  SING N N 11 
MXU C4  O5  DOUB N N 12 
MXU C4  N1  SING N N 13 
MXU C1  C5  DOUB N N 14 
MXU N4  C22 SING N N 15 
MXU N4  C23 SING N N 16 
MXU N1  C5  SING N N 17 
MXU N1  C6  SING N N 18 
MXU C22 C21 SING N N 19 
MXU C23 O4  DOUB N N 20 
MXU C23 C20 SING N N 21 
MXU C16 C14 SING N N 22 
MXU C16 C15 SING N N 23 
MXU C6  C12 SING N N 24 
MXU C6  C13 SING N N 25 
MXU C21 C20 SING N N 26 
MXU C20 C19 SING N N 27 
MXU O6  C12 DOUB N N 28 
MXU C14 C13 SING N N 29 
MXU C14 C15 SING N N 30 
MXU C12 N3  SING N N 31 
MXU N3  C17 SING N N 32 
MXU C19 C17 SING N N 33 
MXU C17 C18 SING N N 34 
MXU C18 O2  SING N N 35 
MXU C18 C24 SING N N 36 
MXU N5  C24 SING N N 37 
MXU C24 O3  DOUB N N 38 
MXU N3  H1  SING N N 39 
MXU C5  H2  SING N N 40 
MXU C6  H3  SING N N 41 
MXU C10 H4  SING N N 42 
MXU C10 H5  SING N N 43 
MXU C10 H6  SING N N 44 
MXU C13 H7  SING N N 45 
MXU C13 H8  SING N N 46 
MXU C15 H9  SING N N 47 
MXU C15 H10 SING N N 48 
MXU C17 H11 SING N N 49 
MXU C20 H12 SING N N 50 
MXU C21 H13 SING N N 51 
MXU C21 H14 SING N N 52 
MXU C22 H15 SING N N 53 
MXU C22 H16 SING N N 54 
MXU C1  H17 SING N N 55 
MXU C2  H18 SING N N 56 
MXU N2  H19 SING N N 57 
MXU C9  H20 SING N N 58 
MXU C9  H21 SING N N 59 
MXU C9  H22 SING N N 60 
MXU C11 H23 SING N N 61 
MXU C11 H24 SING N N 62 
MXU C11 H25 SING N N 63 
MXU C14 H26 SING N N 64 
MXU C16 H27 SING N N 65 
MXU C16 H28 SING N N 66 
MXU C18 H29 SING N N 67 
MXU C19 H30 SING N N 68 
MXU C19 H31 SING N N 69 
MXU N4  H32 SING N N 70 
MXU O2  H33 SING N N 71 
MXU N5  H34 SING N N 72 
MXU N5  H35 SING N N 73 
# 
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 
MXU InChI            InChI                1.06  "InChI=1S/C24H35N5O7/c1-24(2,3)36-23(35)28-15-5-4-10-29(22(15)34)17(11-13-6-7-13)21(33)27-16(18(30)19(25)31)12-14-8-9-26-20(14)32/h4-5,10,13-14,16-18,30H,6-9,11-12H2,1-3H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,35)/t14-,16-,17-,18+/m0/s1" 
MXU InChIKey         InChI                1.06  WNCHATFCLSCVLN-LEUOFYLZSA-N                                                                                                                                                                                                               
MXU SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C1=O"                                                                                                                                                 
MXU SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O"                                                                                                                                                         
MXU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)N)O"                                                                                                                                                  
MXU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O"                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           MXU 
_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        "~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-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 
MXU "Create component"  2022-08-09 PDBE 
MXU "Initial release"   2023-08-16 RCSB 
MXU "Modify descriptor" 2023-09-23 RCSB 
# 
