data_MFL
# 
_chem_comp.id                                    MFL 
_chem_comp.name                                  "tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H37 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(methylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate; MG-100 inhibitor (covalently bound to protein)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-27 
_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                        519.591 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MFL 
_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        8AIV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
MFL N1  N1  N 0 1 N N N N N N 30.680 -28.748 24.669 4.426  -1.153 0.173  N1  MFL 1  
MFL N3  N2  N 0 1 N N N N N N 28.808 -26.212 29.930 -2.476 -0.014 -0.480 N3  MFL 2  
MFL C4  C1  C 0 1 N N N N N N 29.945 -26.921 20.525 5.891  2.454  1.609  C4  MFL 3  
MFL C5  C2  C 0 1 N N N N N N 31.401 -28.115 23.724 4.679  0.164  0.307  C5  MFL 4  
MFL C6  C3  C 0 1 N N N N N N 31.074 -28.954 26.000 3.137  -1.648 0.412  C6  MFL 5  
MFL C7  C4  C 0 1 N N N N N N 30.191 -28.574 27.010 2.040  -1.180 -0.343 C7  MFL 6  
MFL C8  C5  C 0 1 N N N N N N 31.846 -29.360 28.598 0.598  -2.599 0.858  C8  MFL 7  
MFL C10 C6  C 0 1 N N N N N N 32.326 -29.509 26.286 2.927  -2.595 1.377  C10 MFL 8  
MFL C13 C7  C 0 1 N N N N N N 29.939 -29.185 30.755 -0.975 -2.338 -1.640 C13 MFL 9  
MFL C15 C8  C 0 1 N N N N N N 28.335 -31.242 30.716 -0.484 -4.003 -3.597 C15 MFL 10 
MFL C17 C9  C 0 1 N N S N N N 28.866 -24.831 30.365 -3.461 0.600  0.413  C17 MFL 11 
MFL C20 C10 C 0 1 N N S N N N 28.220 -24.102 28.048 -2.948 2.892  -0.439 C20 MFL 12 
MFL C21 C11 C 0 1 N N N N N N 29.536 -23.457 27.631 -2.426 3.376  0.933  C21 MFL 13 
MFL C22 C12 C 0 1 N N N N N N 29.135 -22.272 26.788 -2.160 4.873  0.659  C22 MFL 14 
MFL C24 C13 C 0 1 N N N N N N 29.011 -23.563 32.558 -4.003 -1.628 1.358  C24 MFL 15 
MFL C1  C14 C 0 1 N N N N N N 31.896 -26.029 21.772 5.072  2.848  -0.718 C1  MFL 16 
MFL C2  C15 C 0 1 N N N N N N 31.132 -27.284 21.397 6.085  2.085  0.137  C2  MFL 17 
MFL C3  C16 C 0 1 N N N N N N 32.024 -28.306 20.717 7.504  2.456  -0.299 C3  MFL 18 
MFL O1  O1  O 0 1 N N N N N N 30.638 -27.961 22.624 5.885  0.657  -0.034 O1  MFL 19 
MFL O2  O2  O 0 1 N N N N N N 32.538 -27.746 23.878 3.818  0.906  0.736  O2  MFL 20 
MFL N2  N3  N 0 1 N N N N N N 30.607 -28.839 28.330 0.805  -1.662 -0.105 N2  MFL 21 
MFL C9  C17 C 0 1 N N N N N N 32.699 -29.706 27.612 1.627  -3.074 1.596  C9  MFL 22 
MFL O3  O3  O 0 1 N N N N N N 29.098 -28.065 26.823 2.211  -0.338 -1.210 O3  MFL 23 
MFL C11 C18 C 0 1 N N S N N N 29.731 -28.419 29.443 -0.328 -1.170 -0.893 C11 MFL 24 
MFL C12 C19 C 0 1 N N N N N N 29.896 -26.918 29.641 -1.342 -0.539 0.026  C12 MFL 25 
MFL C14 C20 C 0 1 N N N N N N 29.713 -30.667 30.618 0.015  -2.900 -2.662 C14 MFL 26 
MFL C16 C21 C 0 1 N N N N N N 29.324 -31.483 31.809 0.491  -4.341 -2.467 C16 MFL 27 
MFL O4  O4  O 0 1 N N N N N N 30.991 -26.396 29.476 -1.138 -0.503 1.221  O4  MFL 28 
MFL C18 C22 C 0 1 N N R N N N 28.621 -24.842 31.870 -4.582 -0.401 0.701  C18 MFL 29 
MFL C19 C23 C 0 1 N N N N N N 27.901 -23.987 29.535 -4.049 1.845  -0.254 C19 MFL 30 
MFL N4  N4  N 0 1 N N N N N N 27.820 -22.664 26.295 -3.055 5.233  -0.447 N4  MFL 31 
MFL C23 C24 C 0 1 N N N N N N 27.202 -23.512 27.085 -3.507 4.139  -1.088 C23 MFL 32 
MFL O5  O5  O 0 1 N N N N N N 25.998 -23.812 27.011 -4.255 4.153  -2.042 O5  MFL 33 
MFL O6  O6  O 0 1 N N N N N N 29.313 -25.905 32.468 -5.216 -0.772 -0.525 O6  MFL 34 
MFL N5  N5  N 0 1 N N N N N N 29.986 -23.657 33.449 -3.443 -1.536 2.581  N5  MFL 35 
MFL C25 C25 C 0 1 N N N N N N 30.553 -22.516 34.148 -2.880 -2.728 3.220  C25 MFL 36 
MFL O7  O7  O 0 1 N N N N N N 28.361 -22.556 32.289 -4.042 -2.697 0.787  O7  MFL 37 
MFL H1  H1  H 0 1 N N N N N N 29.785 -29.102 24.398 5.136  -1.758 -0.094 H1  MFL 38 
MFL H2  H2  H 0 1 N N N N N N 27.914 -26.651 29.844 -2.638 -0.043 -1.436 H2  MFL 39 
MFL H3  H3  H 0 1 N N N N N N 29.320 -26.180 21.045 4.880  2.190  1.920  H3  MFL 40 
MFL H4  H4  H 0 1 N N N N N N 30.304 -26.496 19.576 6.613  1.910  2.219  H4  MFL 41 
MFL H5  H5  H 0 1 N N N N N N 29.350 -27.824 20.321 6.042  3.526  1.738  H5  MFL 42 
MFL H6  H6  H 0 1 N N N N N N 32.147 -29.497 29.626 -0.400 -2.973 1.032  H6  MFL 43 
MFL H7  H7  H 0 1 N N N N N N 32.997 -29.782 25.485 3.753  -2.971 1.963  H7  MFL 44 
MFL H8  H8  H 0 1 N N N N N N 30.971 -29.019 31.097 -1.245 -3.119 -0.929 H8  MFL 45 
MFL H9  H9  H 0 1 N N N N N N 29.236 -28.792 31.505 -1.870 -1.989 -2.155 H9  MFL 46 
MFL H10 H10 H 0 1 N N N N N N 27.474 -30.580 30.890 -1.518 -4.329 -3.484 H10 MFL 47 
MFL H11 H11 H 0 1 N N N N N N 28.035 -32.068 30.054 -0.097 -4.014 -4.616 H11 MFL 48 
MFL H12 H12 H 0 1 N N N N N N 29.882 -24.447 30.192 -2.978 0.883  1.348  H12 MFL 49 
MFL H13 H13 H 0 1 N N N N N N 28.299 -25.175 27.817 -2.132 2.485  -1.036 H13 MFL 50 
MFL H14 H14 H 0 1 N N N N N N 30.144 -24.162 27.045 -3.184 3.250  1.706  H14 MFL 51 
MFL H15 H15 H 0 1 N N N N N N 30.104 -23.130 28.514 -1.506 2.859  1.205  H15 MFL 52 
MFL H16 H16 H 0 1 N N N N N N 29.841 -22.118 25.958 -2.394 5.466  1.543  H16 MFL 53 
MFL H17 H17 H 0 1 N N N N N N 29.075 -21.356 27.394 -1.120 5.024  0.369  H17 MFL 54 
MFL H18 H18 H 0 1 N N N N N N 32.755 -26.297 22.404 5.223  3.920  -0.590 H18 MFL 55 
MFL H19 H19 H 0 1 N N N N N N 32.254 -25.531 20.859 5.211  2.585  -1.767 H19 MFL 56 
MFL H20 H20 H 0 1 N N N N N N 31.233 -25.348 22.325 4.062  2.583  -0.407 H20 MFL 57 
MFL H21 H21 H 0 1 N N N N N N 32.873 -28.547 21.374 8.226  1.912  0.311  H21 MFL 58 
MFL H22 H22 H 0 1 N N N N N N 31.446 -29.220 20.514 7.642  2.193  -1.347 H22 MFL 59 
MFL H23 H23 H 0 1 N N N N N N 32.399 -27.892 19.770 7.655  3.528  -0.170 H23 MFL 60 
MFL H24 H24 H 0 1 N N N N N N 33.663 -30.132 27.850 1.448  -3.821 2.354  H24 MFL 61 
MFL H25 H25 H 0 1 N N N N N N 28.690 -28.592 29.132 0.023  -0.429 -1.611 H25 MFL 62 
MFL H26 H26 H 0 1 N N N N N N 30.379 -31.173 29.904 0.731  -2.184 -3.066 H26 MFL 63 
MFL H27 H27 H 0 1 N N N N N N 29.752 -32.486 31.952 0.098  -4.889 -1.611 H27 MFL 64 
MFL H28 H28 H 0 1 N N N N N N 29.191 -30.999 32.788 1.519  -4.574 -2.743 H28 MFL 65 
MFL H29 H29 H 0 1 N N N N N N 27.542 -24.987 32.025 -5.315 0.056  1.365  H29 MFL 66 
MFL H30 H30 H 0 1 N N N N N N 27.988 -22.934 29.842 -4.461 1.576  -1.227 H30 MFL 67 
MFL H31 H31 H 0 1 N N N N N N 26.873 -24.337 29.711 -4.839 2.256  0.374  H31 MFL 68 
MFL H32 H32 H 0 1 N N N N N N 27.428 -22.322 25.441 -3.289 6.144  -0.687 H32 MFL 69 
MFL H33 H33 H 0 1 N N N N N N 29.153 -25.901 33.404 -4.621 -1.186 -1.166 H33 MFL 70 
MFL H34 H34 H 0 1 N N N N N N 30.353 -24.565 33.652 -3.412 -0.681 3.037  H34 MFL 71 
MFL H35 H35 H 0 1 N N N N N N 31.344 -22.860 34.831 -2.085 -3.134 2.595  H35 MFL 72 
MFL H36 H36 H 0 1 N N N N N N 30.979 -21.813 33.417 -2.475 -2.461 4.196  H36 MFL 73 
MFL H37 H37 H 0 1 N N N N N N 29.765 -22.011 34.725 -3.663 -3.477 3.344  H37 MFL 74 
# 
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 
MFL C4  C2  SING N N 1  
MFL C3  C2  SING N N 2  
MFL C2  C1  SING N N 3  
MFL C2  O1  SING N N 4  
MFL O1  C5  SING N N 5  
MFL C5  O2  DOUB N N 6  
MFL C5  N1  SING N N 7  
MFL N1  C6  SING N N 8  
MFL C6  C10 DOUB N N 9  
MFL C6  C7  SING N N 10 
MFL C10 C9  SING N N 11 
MFL N4  C22 SING N N 12 
MFL N4  C23 SING N N 13 
MFL C22 C21 SING N N 14 
MFL O3  C7  DOUB N N 15 
MFL C7  N2  SING N N 16 
MFL O5  C23 DOUB N N 17 
MFL C23 C20 SING N N 18 
MFL C9  C8  DOUB N N 19 
MFL C21 C20 SING N N 20 
MFL C20 C19 SING N N 21 
MFL N2  C8  SING N N 22 
MFL N2  C11 SING N N 23 
MFL C11 C12 SING N N 24 
MFL C11 C13 SING N N 25 
MFL O4  C12 DOUB N N 26 
MFL C19 C17 SING N N 27 
MFL C12 N3  SING N N 28 
MFL N3  C17 SING N N 29 
MFL C17 C18 SING N N 30 
MFL C14 C15 SING N N 31 
MFL C14 C13 SING N N 32 
MFL C14 C16 SING N N 33 
MFL C15 C16 SING N N 34 
MFL C18 O6  SING N N 35 
MFL C18 C24 SING N N 36 
MFL O7  C24 DOUB N N 37 
MFL C24 N5  SING N N 38 
MFL N5  C25 SING N N 39 
MFL N1  H1  SING N N 40 
MFL N3  H2  SING N N 41 
MFL C4  H3  SING N N 42 
MFL C4  H4  SING N N 43 
MFL C4  H5  SING N N 44 
MFL C8  H6  SING N N 45 
MFL C10 H7  SING N N 46 
MFL C13 H8  SING N N 47 
MFL C13 H9  SING N N 48 
MFL C15 H10 SING N N 49 
MFL C15 H11 SING N N 50 
MFL C17 H12 SING N N 51 
MFL C20 H13 SING N N 52 
MFL C21 H14 SING N N 53 
MFL C21 H15 SING N N 54 
MFL C22 H16 SING N N 55 
MFL C22 H17 SING N N 56 
MFL C1  H18 SING N N 57 
MFL C1  H19 SING N N 58 
MFL C1  H20 SING N N 59 
MFL C3  H21 SING N N 60 
MFL C3  H22 SING N N 61 
MFL C3  H23 SING N N 62 
MFL C9  H24 SING N N 63 
MFL C11 H25 SING N N 64 
MFL C14 H26 SING N N 65 
MFL C16 H27 SING N N 66 
MFL C16 H28 SING N N 67 
MFL C18 H29 SING N N 68 
MFL C19 H30 SING N N 69 
MFL C19 H31 SING N N 70 
MFL N4  H32 SING N N 71 
MFL O6  H33 SING N N 72 
MFL N5  H34 SING N N 73 
MFL C25 H35 SING N N 74 
MFL C25 H36 SING N N 75 
MFL C25 H37 SING N N 76 
# 
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 
MFL InChI            InChI                1.06  "InChI=1S/C25H37N5O7/c1-25(2,3)37-24(36)29-16-6-5-11-30(23(16)35)18(12-14-7-8-14)21(33)28-17(19(31)22(34)26-4)13-15-9-10-27-20(15)32/h5-6,11,14-15,17-19,31H,7-10,12-13H2,1-4H3,(H,26,34)(H,27,32)(H,28,33)(H,29,36)/t15-,17-,18-,19+/m0/s1" 
MFL InChIKey         InChI                1.06  GYAZATSRBWQIIG-DSLXNQLJSA-N                                                                                                                                                                                                                  
MFL SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)OC(C)(C)C)C3=O"                                                                                                                                                      
MFL SMILES           CACTVS               3.385 "CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)OC(C)(C)C)C3=O"                                                                                                                                                           
MFL 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)NC)O"                                                                                                                                                    
MFL 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)NC)O"                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           MFL 
_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})-3-cyclopropyl-1-[[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 MFL "tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(methylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate" AUTHOR ? 
2 MFL "MG-100 inhibitor (covalently bound to protein)"                                                                                                                             AUTHOR ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MFL "Create component"  2022-07-27 PDBE 
MFL "Modify synonyms"   2022-08-14 PDBE 
MFL "Initial release"   2023-08-16 RCSB 
MFL "Modify descriptor" 2023-09-23 RCSB 
MFL "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            MFL 
_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               C18 
_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      ? 
# 
