data_A1LYZ
# 
_chem_comp.id                                    A1LYZ 
_chem_comp.name                                  "(4-methoxyphenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H31 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-11 
_chem_comp.pdbx_modified_date                    2024-08-30 
_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                        433.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYZ 
_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        8YLS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1LYZ C10 C1  C 0 1 N N N N N N 7.337  1.742  24.782 0.990  -2.486 -0.181 C10 A1LYZ 1  
A1LYZ N2  N1  N 0 1 N N N N N N 7.343  1.543  21.300 3.174  -0.497 -0.708 N2  A1LYZ 2  
A1LYZ C11 C2  C 0 1 N N N N N N 6.469  1.346  25.976 0.063  -3.208 0.798  C11 A1LYZ 3  
A1LYZ C12 C3  C 0 1 N N N N N N 6.674  2.364  27.083 0.104  -4.713 0.523  C12 A1LYZ 4  
A1LYZ O2  O1  O 0 1 N N N N N N 7.604  -1.691 22.284 -1.271 -1.041 1.667  O2  A1LYZ 5  
A1LYZ C13 C4  C 0 1 N N N N N N 5.001  1.324  25.575 0.525  -2.939 2.232  C13 A1LYZ 6  
A1LYZ C14 C5  C 0 1 N N N N N N 8.072  1.105  22.465 1.856  -0.265 -0.866 C14 A1LYZ 7  
A1LYZ O1  O2  O 0 1 N N N N N N 8.709  -2.756 23.941 -2.741 -0.241 0.210  O1  A1LYZ 8  
A1LYZ C2  C6  C 0 1 Y N N N N N 9.985  -4.741 21.236 -5.934 -0.772 0.061  C2  A1LYZ 9  
A1LYZ C1  C7  C 0 1 Y N N N N N 9.899  -3.814 22.156 -5.082 0.126  0.678  C1  A1LYZ 10 
A1LYZ C3  C8  C 0 1 Y N N N N N 11.092 -4.671 20.201 -7.140 -0.339 -0.455 C3  A1LYZ 11 
A1LYZ C4  C9  C 0 1 Y N N N N N 11.958 -3.684 20.224 -7.497 0.997  -0.353 C4  A1LYZ 12 
A1LYZ C5  C10 C 0 1 Y N N N N N 11.856 -2.601 21.295 -6.642 1.896  0.267  C5  A1LYZ 13 
A1LYZ C6  C11 C 0 1 Y N N N N N 10.899 -2.662 22.190 -5.439 1.458  0.786  C6  A1LYZ 14 
A1LYZ C7  C12 C 0 1 N N N N N N 8.779  -3.914 23.178 -3.764 -0.347 1.234  C7  A1LYZ 15 
A1LYZ N1  N2  N 0 1 N N N N N N 7.839  -0.531 24.225 -0.499 -0.554 -0.357 N1  A1LYZ 16 
A1LYZ C8  C13 C 0 1 N N N N N N 8.021  -1.682 23.387 -1.496 -0.627 0.547  C8  A1LYZ 17 
A1LYZ C9  C14 C 0 1 N N S N N N 7.278  0.677  23.693 0.855  -0.974 0.010  C9  A1LYZ 18 
A1LYZ C15 C15 C 0 1 N N S N N N 7.995  1.977  20.087 4.147  0.191  -1.560 C15 A1LYZ 19 
A1LYZ C16 C16 C 0 1 N N N N N N 7.483  3.389  19.811 4.350  -0.596 -2.828 C16 A1LYZ 20 
A1LYZ C17 C17 C 0 1 N N N N N N 7.588  1.057  18.937 5.479  0.314  -0.817 C17 A1LYZ 21 
A1LYZ C18 C18 C 0 1 N N S N N N 8.389  -0.274 18.954 5.300  1.218  0.405  C18 A1LYZ 22 
A1LYZ C19 C19 C 0 1 N N N N N N 9.848  0.025  18.822 4.958  2.660  -0.035 C19 A1LYZ 23 
A1LYZ C20 C20 C 0 1 N N N N N N 10.405 -1.225 18.094 5.714  3.499  1.019  C20 A1LYZ 24 
A1LYZ C21 C21 C 0 1 N N N N N N 8.028  -1.126 17.783 6.606  1.356  1.156  C21 A1LYZ 25 
A1LYZ C22 C22 C 0 1 N N N N N N 13.570 -2.428 19.022 -8.986 2.815  -0.719 C22 A1LYZ 26 
A1LYZ N3  N3  N 0 1 N N N N N N 9.241  -1.715 17.247 6.815  2.646  1.481  N3  A1LYZ 27 
A1LYZ O3  O3  O 0 1 N N N N N N 9.245  1.064  22.468 1.475  0.514  -1.714 O3  A1LYZ 28 
A1LYZ O4  O4  O 0 1 N N N N N N 8.393  4.066  18.999 3.744  -1.627 -3.003 O4  A1LYZ 29 
A1LYZ O5  O5  O 0 1 N N N N N N 6.972  -1.319 17.344 7.353  0.439  1.425  O5  A1LYZ 30 
A1LYZ O6  O6  O 0 1 N N N N N N 12.962 -3.663 19.251 -8.684 1.425  -0.860 O6  A1LYZ 31 
A1LYZ H1  H1  H 0 1 N N N N N N 8.378  1.859  25.116 2.021  -2.785 0.007  H1  A1LYZ 32 
A1LYZ H2  H2  H 0 1 N N N N N N 6.974  2.696  24.373 0.716  -2.749 -1.203 H2  A1LYZ 33 
A1LYZ H3  H3  H 0 1 N N N N N N 6.344  1.546  21.334 3.479  -1.120 -0.030 H3  A1LYZ 34 
A1LYZ H4  H4  H 0 1 N N N N N N 6.768  0.349  26.332 -0.956 -2.843 0.670  H4  A1LYZ 35 
A1LYZ H5  H5  H 0 1 N N N N N N 6.055  2.092  27.951 1.123  -5.078 0.651  H5  A1LYZ 36 
A1LYZ H6  H6  H 0 1 N N N N N N 7.734  2.376  27.378 -0.557 -5.228 1.221  H6  A1LYZ 37 
A1LYZ H7  H7  H 0 1 N N N N N N 6.382  3.361  26.722 -0.226 -4.905 -0.498 H7  A1LYZ 38 
A1LYZ H8  H8  H 0 1 N N N N N N 4.388  1.038  26.442 1.544  -3.304 2.359  H8  A1LYZ 39 
A1LYZ H9  H9  H 0 1 N N N N N N 4.701  2.324  25.228 0.496  -1.867 2.427  H9  A1LYZ 40 
A1LYZ H10 H10 H 0 1 N N N N N N 4.853  0.595  24.765 -0.135 -3.454 2.929  H10 A1LYZ 41 
A1LYZ H11 H11 H 0 1 N N N N N N 9.272  -5.552 21.214 -5.653 -1.811 -0.022 H11 A1LYZ 42 
A1LYZ H12 H12 H 0 1 N N N N N N 11.168 -5.436 19.442 -7.804 -1.041 -0.938 H12 A1LYZ 43 
A1LYZ H13 H13 H 0 1 N N N N N N 12.568 -1.789 21.316 -6.918 2.938  0.347  H13 A1LYZ 44 
A1LYZ H14 H14 H 0 1 N N N N N N 10.819 -1.898 22.949 -4.773 2.157  1.269  H14 A1LYZ 45 
A1LYZ H15 H15 H 0 1 N N N N N N 7.823  -4.060 22.654 -3.855 -1.386 1.551  H15 A1LYZ 46 
A1LYZ H16 H16 H 0 1 N N N N N N 8.969  -4.772 23.840 -3.488 0.270  2.089  H16 A1LYZ 47 
A1LYZ H17 H17 H 0 1 N N N N N N 8.106  -0.572 25.188 -0.679 -0.223 -1.251 H17 A1LYZ 48 
A1LYZ H18 H18 H 0 1 N N N N N N 6.229  0.516  23.404 1.044  -0.721 1.054  H18 A1LYZ 49 
A1LYZ H19 H19 H 0 1 N N N N N N 9.089  1.984  20.199 3.775  1.186  -1.805 H19 A1LYZ 50 
A1LYZ H21 H21 H 0 1 N N N N N N 6.558  3.800  20.187 5.037  -0.240 -3.582 H21 A1LYZ 51 
A1LYZ H22 H22 H 0 1 N N N N N N 7.775  1.573  17.984 5.806  -0.674 -0.493 H22 A1LYZ 52 
A1LYZ H23 H23 H 0 1 N N N N N N 6.516  0.829  19.026 6.227  0.745  -1.482 H23 A1LYZ 53 
A1LYZ H24 H24 H 0 1 N N N N N N 8.192  -0.811 19.894 4.523  0.824  1.059  H24 A1LYZ 54 
A1LYZ H25 H25 H 0 1 N N N N N N 10.316 0.147  19.810 5.334  2.862  -1.038 H25 A1LYZ 55 
A1LYZ H26 H26 H 0 1 N N N N N N 10.011 0.934  18.225 3.884  2.840  0.020  H26 A1LYZ 56 
A1LYZ H27 H27 H 0 1 N N N N N N 10.711 -1.994 18.819 6.106  4.409  0.566  H27 A1LYZ 57 
A1LYZ H28 H28 H 0 1 N N N N N N 11.263 -0.957 17.460 5.053  3.746  1.850  H28 A1LYZ 58 
A1LYZ H29 H29 H 0 1 N N N N N N 14.338 -2.536 18.242 -9.008 3.076  0.339  H29 A1LYZ 59 
A1LYZ H30 H30 H 0 1 N N N N N N 12.812 -1.702 18.693 -8.221 3.406  -1.224 H30 A1LYZ 60 
A1LYZ H31 H31 H 0 1 N N N N N N 14.039 -2.073 19.951 -9.958 3.022  -1.165 H31 A1LYZ 61 
A1LYZ H32 H32 H 0 1 N N N N N N 9.301  -2.332 16.462 7.593  2.970  1.962  H32 A1LYZ 62 
# 
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 
A1LYZ N3  C21 SING N N 1  
A1LYZ N3  C20 SING N N 2  
A1LYZ O5  C21 DOUB N N 3  
A1LYZ C21 C18 SING N N 4  
A1LYZ C20 C19 SING N N 5  
A1LYZ C19 C18 SING N N 6  
A1LYZ C17 C18 SING N N 7  
A1LYZ C17 C15 SING N N 8  
A1LYZ O4  C16 DOUB N N 9  
A1LYZ C22 O6  SING N N 10 
A1LYZ O6  C4  SING N N 11 
A1LYZ C16 C15 SING N N 12 
A1LYZ C15 N2  SING N N 13 
A1LYZ C3  C4  DOUB Y N 14 
A1LYZ C3  C2  SING Y N 15 
A1LYZ C4  C5  SING Y N 16 
A1LYZ C2  C1  DOUB Y N 17 
A1LYZ C5  C6  DOUB Y N 18 
A1LYZ N2  C14 SING N N 19 
A1LYZ C1  C6  SING Y N 20 
A1LYZ C1  C7  SING N N 21 
A1LYZ O2  C8  DOUB N N 22 
A1LYZ C14 O3  DOUB N N 23 
A1LYZ C14 C9  SING N N 24 
A1LYZ C7  O1  SING N N 25 
A1LYZ C8  O1  SING N N 26 
A1LYZ C8  N1  SING N N 27 
A1LYZ C9  N1  SING N N 28 
A1LYZ C9  C10 SING N N 29 
A1LYZ C10 C11 SING N N 30 
A1LYZ C13 C11 SING N N 31 
A1LYZ C11 C12 SING N N 32 
A1LYZ C10 H1  SING N N 33 
A1LYZ C10 H2  SING N N 34 
A1LYZ N2  H3  SING N N 35 
A1LYZ C11 H4  SING N N 36 
A1LYZ C12 H5  SING N N 37 
A1LYZ C12 H6  SING N N 38 
A1LYZ C12 H7  SING N N 39 
A1LYZ C13 H8  SING N N 40 
A1LYZ C13 H9  SING N N 41 
A1LYZ C13 H10 SING N N 42 
A1LYZ C2  H11 SING N N 43 
A1LYZ C3  H12 SING N N 44 
A1LYZ C5  H13 SING N N 45 
A1LYZ C6  H14 SING N N 46 
A1LYZ C7  H15 SING N N 47 
A1LYZ C7  H16 SING N N 48 
A1LYZ N1  H17 SING N N 49 
A1LYZ C9  H18 SING N N 50 
A1LYZ C15 H19 SING N N 51 
A1LYZ C16 H21 SING N N 52 
A1LYZ C17 H22 SING N N 53 
A1LYZ C17 H23 SING N N 54 
A1LYZ C18 H24 SING N N 55 
A1LYZ C19 H25 SING N N 56 
A1LYZ C19 H26 SING N N 57 
A1LYZ C20 H27 SING N N 58 
A1LYZ C20 H28 SING N N 59 
A1LYZ C22 H29 SING N N 60 
A1LYZ C22 H30 SING N N 61 
A1LYZ C22 H31 SING N N 62 
A1LYZ N3  H32 SING N N 63 
# 
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 
A1LYZ InChI            InChI                1.06  "InChI=1S/C22H31N3O6/c1-14(2)10-19(21(28)24-17(12-26)11-16-8-9-23-20(16)27)25-22(29)31-13-15-4-6-18(30-3)7-5-15/h4-7,12,14,16-17,19H,8-11,13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17-,19-/m0/s1" 
A1LYZ InChIKey         InChI                1.06  HCIPLFOANXSFSY-LNLFQRSKSA-N                                                                                                                                                                          
A1LYZ SMILES_CANONICAL CACTVS               3.385 "COc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1"                                                                                                                                 
A1LYZ SMILES           CACTVS               3.385 "COc1ccc(COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C=O)cc1"                                                                                                                                       
A1LYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)OCc2ccc(cc2)OC"                                                                                                                                 
A1LYZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCc2ccc(cc2)OC"                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1LYZ 
_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        "(4-methoxyphenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-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 
A1LYZ "Create component" 2024-03-11 PDBJ 
A1LYZ "Initial release"  2024-09-04 RCSB 
# 
