data_A1H8X
# 
_chem_comp.id                                    A1H8X 
_chem_comp.name                                  "4-fluoranyl-~{N}-[(2~{S})-1-[[4-[(2-methyl-1-oxidanyl-propan-2-yl)sulfamoyl]phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H28 F N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "NK036 USP30 inhibitor" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-20 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        513.581 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8X 
_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        9F19 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1H8X C10  C1  C 0 1 N N N N N N 1.748  -8.212  -50.566 -2.342 1.912  1.096  C10  A1H8X 1  
A1H8X C11  C2  C 0 1 Y N N N N N 2.033  -6.751  -50.360 -3.639 2.596  0.750  C11  A1H8X 2  
A1H8X C12  C3  C 0 1 Y N N N N N 2.624  -5.968  -51.366 -4.834 2.094  1.230  C12  A1H8X 3  
A1H8X C13  C4  C 0 1 Y N N N N N 2.880  -4.617  -51.145 -6.024 2.721  0.912  C13  A1H8X 4  
A1H8X C14  C5  C 0 1 Y N N N N N 2.552  -4.044  -49.916 -6.019 3.851  0.115  C14  A1H8X 5  
A1H8X C15  C6  C 0 1 Y N N N N N 1.974  -4.818  -48.909 -4.824 4.353  -0.364 C15  A1H8X 6  
A1H8X C16  C7  C 0 1 Y N N N N N 1.714  -6.170  -49.128 -3.633 3.728  -0.043 C16  A1H8X 7  
A1H8X C18  C8  C 0 1 N N N N N N 5.338  -9.362  -50.231 -4.198 -0.054 -0.594 C18  A1H8X 8  
A1H8X C19  C9  C 0 1 Y N N N N N 6.574  -9.190  -51.041 -5.224 -1.115 -0.548 C19  A1H8X 9  
A1H8X C20  C10 C 0 1 Y N N N N N 7.771  -9.660  -50.483 -6.421 -0.964 -1.251 C20  A1H8X 10 
A1H8X C21  C11 C 0 1 Y N N N N N 8.952  -9.536  -51.209 -7.375 -1.958 -1.205 C21  A1H8X 11 
A1H8X C22  C12 C 0 1 Y N N N N N 8.926  -8.955  -52.474 -7.148 -3.106 -0.461 C22  A1H8X 12 
A1H8X C23  C13 C 0 1 Y N N N N N 7.760  -8.454  -53.017 -5.961 -3.261 0.239  C23  A1H8X 13 
A1H8X C24  C14 C 0 1 Y N N N N N 6.570  -8.620  -52.318 -4.998 -2.276 0.195  C24  A1H8X 14 
A1H8X C03  C15 C 0 1 Y N N N N N 0.719  -14.693 -47.553 4.206  -0.661 0.726  C03  A1H8X 15 
A1H8X C04  C16 C 0 1 Y N N N N N 0.583  -14.391 -48.903 3.205  -1.353 0.069  C04  A1H8X 16 
A1H8X C05  C17 C 0 1 Y N N N N N 0.929  -13.135 -49.375 1.950  -0.792 -0.064 C05  A1H8X 17 
A1H8X C06  C18 C 0 1 Y N N N N N 1.432  -12.172 -48.476 1.694  0.468  0.461  C06  A1H8X 18 
A1H8X C08  C19 C 0 1 N N N N N N 2.539  -10.532 -49.985 -0.671 0.253  0.317  C08  A1H8X 19 
A1H8X C09  C20 C 0 1 N N S N N N 2.895  -9.038  -49.992 -2.026 0.851  0.040  C09  A1H8X 20 
A1H8X C27  C21 C 0 1 Y N N N N N 1.585  -12.507 -47.117 2.702  1.160  1.120  C27  A1H8X 21 
A1H8X C28  C22 C 0 1 Y N N N N N 1.222  -13.765 -46.650 3.955  0.594  1.250  C28  A1H8X 22 
A1H8X C30  C23 C 0 1 N N N N N N -2.388 -15.548 -46.429 6.976  0.211  -0.943 C30  A1H8X 23 
A1H8X C31  C24 C 0 1 N N N N N N -2.287 -14.170 -45.776 8.052  0.758  -0.003 C31  A1H8X 24 
A1H8X C32  C25 C 0 1 N N N N N N -2.758 -15.375 -47.905 5.743  1.114  -0.887 C32  A1H8X 25 
A1H8X C33  C26 C 0 1 N N N N N N -3.506 -16.411 -45.795 7.518  0.175  -2.373 C33  A1H8X 26 
A1H8X F36  F1  F 0 1 N N N N N N 10.048 -8.822  -53.183 -8.086 -4.077 -0.419 F36  A1H8X 27 
A1H8X N07  N1  N 0 1 N N N N N N 1.863  -10.890 -48.844 0.424  1.039  0.326  N07  A1H8X 28 
A1H8X N17  N2  N 0 1 N N N N N N 4.152  -8.879  -50.727 -3.043 -0.202 0.086  N17  A1H8X 29 
A1H8X N29  N3  N 0 1 N N N N N N -1.156 -16.309 -46.131 6.609  -1.145 -0.527 N29  A1H8X 30 
A1H8X O01  O1  O 0 1 N N N N N N -0.049 -17.031 -48.271 6.487  -0.612 1.880  O01  A1H8X 31 
A1H8X O25  O2  O 0 1 N N N N N N 5.414  -9.948  -49.139 -4.395 0.954  -1.245 O25  A1H8X 32 
A1H8X O26  O3  O 0 1 N N N N N N 2.889  -11.245 -50.927 -0.566 -0.936 0.532  O26  A1H8X 33 
A1H8X O34  O4  O 0 1 N N N N N N -4.779 -16.136 -46.334 7.877  1.498  -2.780 O34  A1H8X 34 
A1H8X O35  O5  O 0 1 N N N N N N 1.392  -16.842 -46.257 5.600  -2.784 1.018  O35  A1H8X 35 
A1H8X S02  S1  S 0 1 N N N N N N 0.263  -16.329 -47.033 5.804  -1.383 0.901  S02  A1H8X 36 
A1H8X H101 H1  H 0 0 N N N N N N 1.650  -8.419  -51.642 -1.538 2.648  1.123  H101 A1H8X 37 
A1H8X H102 H2  H 0 0 N N N N N N 0.812  -8.479  -50.054 -2.431 1.436  2.073  H102 A1H8X 38 
A1H8X H121 H3  H 0 0 N N N N N N 2.881  -6.416  -52.315 -4.838 1.212  1.853  H121 A1H8X 39 
A1H8X H131 H4  H 0 0 N N N N N N 3.330  -4.016  -51.921 -6.958 2.329  1.287  H131 A1H8X 40 
A1H8X H141 H5  H 0 0 N N N N N N 2.746  -2.996  -49.743 -6.949 4.340  -0.134 H141 A1H8X 41 
A1H8X H151 H6  H 0 0 N N N N N N 1.728  -4.369  -47.958 -4.820 5.235  -0.988 H151 A1H8X 42 
A1H8X H161 H7  H 0 0 N N N N N N 1.267  -6.768  -48.348 -2.699 4.122  -0.414 H161 A1H8X 43 
A1H8X H201 H8  H 0 0 N N N N N N 7.777  -10.112 -49.502 -6.599 -0.070 -1.830 H201 A1H8X 44 
A1H8X H211 H9  H 0 0 N N N N N N 9.884  -9.889  -50.793 -8.301 -1.843 -1.748 H211 A1H8X 45 
A1H8X H231 H10 H 0 0 N N N N N N 7.772  -7.942  -53.968 -5.789 -4.158 0.816  H231 A1H8X 46 
A1H8X H241 H11 H 0 0 N N N N N N 5.637  -8.307  -52.764 -4.072 -2.400 0.737  H241 A1H8X 47 
A1H8X H041 H12 H 0 0 N N N N N N 0.206  -15.138 -49.586 3.404  -2.332 -0.339 H041 A1H8X 48 
A1H8X H051 H13 H 0 0 N N N N N N 0.814  -12.896 -50.422 1.168  -1.332 -0.578 H051 A1H8X 49 
A1H8X H091 H14 H 0 0 N N N N N N 3.052  -8.723  -48.950 -2.024 1.312  -0.948 H091 A1H8X 50 
A1H8X H271 H15 H 0 0 N N N N N N 1.989  -11.778 -46.430 2.506  2.140  1.530  H271 A1H8X 51 
A1H8X H281 H16 H 0 0 N N N N N N 1.329  -14.016 -45.605 4.739  1.131  1.763  H281 A1H8X 52 
A1H8X H313 H17 H 0 0 N N N N N N -3.199 -13.594 -45.991 7.626  0.908  0.989  H313 A1H8X 53 
A1H8X H311 H18 H 0 0 N N N N N N -2.176 -14.287 -44.688 8.877  0.048  0.058  H311 A1H8X 54 
A1H8X H312 H19 H 0 0 N N N N N N -1.413 -13.637 -46.179 8.420  1.710  -0.388 H312 A1H8X 55 
A1H8X H322 H20 H 0 0 N N N N N N -3.689 -14.794 -47.985 5.974  2.074  -1.349 H322 A1H8X 56 
A1H8X H321 H21 H 0 0 N N N N N N -1.948 -14.843 -48.426 4.921  0.640  -1.425 H321 A1H8X 57 
A1H8X H323 H22 H 0 0 N N N N N N -2.902 -16.364 -48.365 5.454  1.270  0.152  H323 A1H8X 58 
A1H8X H331 H23 H 0 0 N N N N N N -3.272 -17.472 -45.968 8.397  -0.468 -2.413 H331 A1H8X 59 
A1H8X H332 H24 H 0 0 N N N N N N -3.532 -16.213 -44.713 6.752  -0.215 -3.043 H332 A1H8X 60 
A1H8X H071 H25 H 0 0 N N N N N N 1.655  -10.152 -48.203 0.331  2.001  0.240  H071 A1H8X 61 
A1H8X H171 H26 H 0 0 N N N N N N 4.146  -8.408  -51.609 -2.886 -1.006 0.605  H171 A1H8X 62 
A1H8X H291 H27 H 0 0 N N N N N N -1.447 -17.265 -46.088 6.836  -1.903 -1.087 H291 A1H8X 63 
A1H8X H341 H28 H 0 0 N N N N N N -5.427 -16.689 -45.914 8.229  1.551  -3.678 H341 A1H8X 64 
# 
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 
A1H8X O01 S02  DOUB N N 1  
A1H8X S02 C03  SING N N 2  
A1H8X S02 N29  SING N N 3  
A1H8X S02 O35  DOUB N N 4  
A1H8X C03 C04  DOUB Y N 5  
A1H8X C03 C28  SING Y N 6  
A1H8X C04 C05  SING Y N 7  
A1H8X C05 C06  DOUB Y N 8  
A1H8X C06 N07  SING N N 9  
A1H8X C06 C27  SING Y N 10 
A1H8X N07 C08  SING N N 11 
A1H8X C08 C09  SING N N 12 
A1H8X C08 O26  DOUB N N 13 
A1H8X C09 C10  SING N N 14 
A1H8X C09 N17  SING N N 15 
A1H8X C10 C11  SING N N 16 
A1H8X C11 C12  DOUB Y N 17 
A1H8X C11 C16  SING Y N 18 
A1H8X C12 C13  SING Y N 19 
A1H8X C13 C14  DOUB Y N 20 
A1H8X C14 C15  SING Y N 21 
A1H8X C15 C16  DOUB Y N 22 
A1H8X N17 C18  SING N N 23 
A1H8X C18 C19  SING N N 24 
A1H8X C18 O25  DOUB N N 25 
A1H8X C19 C20  DOUB Y N 26 
A1H8X C19 C24  SING Y N 27 
A1H8X C20 C21  SING Y N 28 
A1H8X C21 C22  DOUB Y N 29 
A1H8X C22 C23  SING Y N 30 
A1H8X C22 F36  SING N N 31 
A1H8X C23 C24  DOUB Y N 32 
A1H8X C27 C28  DOUB Y N 33 
A1H8X N29 C30  SING N N 34 
A1H8X C30 C31  SING N N 35 
A1H8X C30 C32  SING N N 36 
A1H8X C30 C33  SING N N 37 
A1H8X C33 O34  SING N N 38 
A1H8X C10 H101 SING N N 39 
A1H8X C10 H102 SING N N 40 
A1H8X C12 H121 SING N N 41 
A1H8X C13 H131 SING N N 42 
A1H8X C14 H141 SING N N 43 
A1H8X C15 H151 SING N N 44 
A1H8X C16 H161 SING N N 45 
A1H8X C20 H201 SING N N 46 
A1H8X C21 H211 SING N N 47 
A1H8X C23 H231 SING N N 48 
A1H8X C24 H241 SING N N 49 
A1H8X C04 H041 SING N N 50 
A1H8X C05 H051 SING N N 51 
A1H8X C09 H091 SING N N 52 
A1H8X C27 H271 SING N N 53 
A1H8X C28 H281 SING N N 54 
A1H8X C31 H313 SING N N 55 
A1H8X C31 H311 SING N N 56 
A1H8X C31 H312 SING N N 57 
A1H8X C32 H322 SING N N 58 
A1H8X C32 H321 SING N N 59 
A1H8X C32 H323 SING N N 60 
A1H8X C33 H331 SING N N 61 
A1H8X C33 H332 SING N N 62 
A1H8X N07 H071 SING N N 63 
A1H8X N17 H171 SING N N 64 
A1H8X N29 H291 SING N N 65 
A1H8X O34 H341 SING N N 66 
# 
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 
A1H8X InChI            InChI                1.06  "InChI=1S/C26H28FN3O5S/c1-26(2,17-31)30-36(34,35)22-14-12-21(13-15-22)28-25(33)23(16-18-6-4-3-5-7-18)29-24(32)19-8-10-20(27)11-9-19/h3-15,23,30-31H,16-17H2,1-2H3,(H,28,33)(H,29,32)" 
A1H8X InChIKey         InChI                1.06  FEWSFPBWIPYPHW-UHFFFAOYSA-N                                                                                                                                                           
A1H8X SMILES_CANONICAL CACTVS               3.385 "CC(C)(CO)N[S](=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c3ccc(F)cc3)cc1"                                                                                                              
A1H8X SMILES           CACTVS               3.385 "CC(C)(CO)N[S](=O)(=O)c1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)c3ccc(F)cc3)cc1"                                                                                                               
A1H8X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(CO)NS(=O)(=O)c1ccc(cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3ccc(cc3)F"                                                                                                                
A1H8X SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(CO)NS(=O)(=O)c1ccc(cc1)NC(=O)C(Cc2ccccc2)NC(=O)c3ccc(cc3)F"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H8X 
_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-fluoranyl-~{N}-[(2~{S})-1-[[4-[(2-methyl-1-oxidanyl-propan-2-yl)sulfamoyl]phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H8X "Create component" 2024-04-20 PDBE 
A1H8X "Initial release"  2025-03-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H8X 
_pdbx_chem_comp_synonyms.name         "NK036 USP30 inhibitor" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
