data_J5T
# 
_chem_comp.id                                    J5T 
_chem_comp.name                                  "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H35 Cl F N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-02-01 
_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                        580.114 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J5T 
_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        6QLW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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 
J5T C1  C1  C  0 1 Y N N N N N -9.636  0.124  23.292 -0.407  1.606  -0.450 C1  J5T 1  
J5T C2  C2  C  0 1 Y N N N N N -10.149 -1.085 22.849 -0.935  0.547  0.294  C2  J5T 2  
J5T C3  C3  C  0 1 Y N N N N N -10.387 0.889  24.122 -1.263  2.540  -1.042 C3  J5T 3  
J5T O4  O1  O  0 1 N N N N N N -1.988  -2.800 24.716 5.525   -3.748 1.177  O4  J5T 4  
J5T C7  C4  C  0 1 N N N N N N -8.238  0.492  22.877 1.054   1.742  -0.605 C7  J5T 5  
J5T C8  C5  C  0 1 N N S N N N -6.087  1.284  23.494 3.322   0.913  -0.280 C8  J5T 6  
J5T C9  C6  C  0 1 N N N N N N -5.506  -0.047 23.912 3.922   -0.463 -0.142 C9  J5T 7  
J5T C10 C7  C  0 1 N N R N N N -3.957  -1.935 23.471 5.903   -1.965 -0.450 C10 J5T 8  
J5T C11 C8  C  0 1 N N N N N N -4.683  -0.590 21.629 6.178   0.377  -0.853 C11 J5T 9  
J5T C12 C9  C  0 1 N N R N N N -4.763  -2.055 21.203 7.258   -0.389 -1.706 C12 J5T 10 
J5T C13 C10 C  0 1 N N S N N N -3.746  -2.674 22.160 7.355   -1.741 -0.956 C13 J5T 11 
J5T C14 C11 C  0 1 N N R N N N -2.536  -1.659 24.008 6.084   -2.444 1.006  C14 J5T 12 
J5T C15 C12 C  0 1 N N N N N N -1.761  -1.452 22.747 7.615   -2.482 1.204  C15 J5T 13 
J5T C16 C13 C  0 1 Y N N N N N -13.494 -1.215 24.408 -4.607  1.224  0.010  C16 J5T 14 
J5T C19 C14 C  0 1 N N N N N N -17.343 -3.803 24.716 -7.122  -1.934 -0.916 C19 J5T 15 
J5T C20 C15 C  0 1 N N N N N N -15.745 -4.246 22.810 -8.723  -0.709 0.423  C20 J5T 16 
J5T C21 C16 C  0 1 N N N N N N -16.913 -4.630 21.974 -9.567  -1.977 0.575  C21 J5T 17 
J5T C22 C17 C  0 1 N N N N N N -18.410 -4.075 23.713 -7.965  -3.202 -0.764 C22 J5T 18 
J5T C24 C18 C  0 1 N N N N N N -5.908  3.721  24.149 3.605   1.400  2.155  C24 J5T 19 
J5T C27 C19 C  0 1 N N N N N N -19.228 -5.331 21.844 -10.231 -4.026 -0.533 C27 J5T 20 
J5T F2  F1  F  0 1 N N N N N N -13.705 0.177  26.577 -5.039  3.588  0.093  F2  J5T 21 
J5T C17 C20 C  0 1 Y N N N N N -14.169 -0.810 25.677 -5.423  2.293  0.114  C17 J5T 22 
J5T S1  S1  S  0 1 Y N N N N N -15.637 -1.653 25.942 -7.077  1.710  0.283  S1  J5T 23 
J5T C18 C21 C  0 1 Y N N N N N -15.323 -2.484 24.438 -6.505  0.047  0.196  C18 J5T 24 
J5T N4  N1  N  0 1 N N N N N N -16.164 -3.447 23.958 -7.310  -1.079 0.265  N4  J5T 25 
J5T N5  N2  N  0 1 N N N N N N -18.049 -5.130 22.759 -9.378  -2.832 -0.606 N5  J5T 26 
J5T N3  N3  N  0 1 Y N N N N N -14.158 -2.219 23.809 -5.217  0.038  0.057  N3  J5T 27 
J5T C5  C22 C  0 1 Y N N N N N -12.187 -0.706 23.995 -3.142  1.357  -0.150 C5  J5T 28 
J5T C4  C23 C  0 1 Y N N N N N -11.410 -1.501 23.186 -2.287  0.424  0.442  C4  J5T 29 
J5T C6  C24 C  0 1 Y N N N N N -11.661 0.490  24.487 -2.615  2.417  -0.893 C6  J5T 30 
J5T O2  O2  O  0 1 N N N N N N -7.738  -0.090 21.898 1.514   2.667  -1.248 O2  J5T 31 
J5T N1  N4  N  0 1 N N N N N N -7.494  1.268  23.652 1.879   0.842  -0.034 N1  J5T 32 
J5T C23 C25 C  0 1 N N N N N N -5.448  2.312  24.403 3.967   1.855  0.739  C23 J5T 33 
J5T C26 C26 C  0 1 N N N N N N -5.336  4.176  22.827 4.289   0.064  2.451  C26 J5T 34 
J5T C25 C27 C  0 1 N N N N N N -5.582  4.619  25.343 4.077   2.449  3.163  C25 J5T 35 
J5T O3  O3  O  0 1 N N N N N N -5.772  -0.476 25.019 3.239   -1.386 0.247  O3  J5T 36 
J5T N2  N5  N  0 1 N N N N N N -4.723  -0.734 23.074 5.218   -0.666 -0.452 N2  J5T 37 
J5T CL  CL1 CL 0 0 N N N N N N -4.193  -2.023 19.541 8.834   0.487  -1.686 CL  J5T 38 
J5T O1  O4  O  0 1 N N N N N N -2.414  -2.310 21.774 8.135   -1.542 0.241  O1  J5T 39 
J5T H1  H1  H  0 1 N N N N N N -9.538  -1.716 22.221 -0.275  -0.175 0.751  H1  J5T 40 
J5T H2  H2  H  0 1 N N N N N N -9.988  1.818  24.502 -0.855  3.359  -1.617 H2  J5T 41 
J5T H3  H3  H  0 1 N N N N N N -2.475  -2.939 25.520 5.611   -4.098 2.074  H3  J5T 42 
J5T H4  H4  H  0 1 N N N N N N -5.811  1.494  22.450 3.501   1.289  -1.287 H4  J5T 43 
J5T H5  H5  H  0 1 N N N N N N -4.523  -2.555 24.182 5.372   -2.701 -1.054 H5  J5T 44 
J5T H6  H6  H  0 1 N N N N N N -3.747  -0.120 21.293 6.639   0.827  0.026  H6  J5T 45 
J5T H7  H7  H  0 1 N N N N N N -5.540  -0.010 21.254 5.681   1.140  -1.452 H7  J5T 46 
J5T H8  H8  H  0 1 N N N N N N -5.771  -2.492 21.266 6.911   -0.540 -2.728 H8  J5T 47 
J5T H9  H9  H  0 1 N N N N N N -3.890  -3.759 22.269 7.720   -2.553 -1.585 H9  J5T 48 
J5T H10 H10 H  0 1 N N N N N N -2.531  -0.752 24.630 5.625   -1.739 1.700  H10 J5T 49 
J5T H11 H11 H  0 1 N N N N N N -0.710  -1.748 22.883 7.875   -2.171 2.216  H11 J5T 50 
J5T H12 H12 H  0 1 N N N N N N -1.807  -0.400 22.430 7.999   -3.483 1.006  H12 J5T 51 
J5T H13 H13 H  0 1 N N N N N N -17.640 -2.973 25.374 -6.070  -2.206 -1.004 H13 J5T 52 
J5T H14 H14 H  0 1 N N N N N N -17.151 -4.700 25.322 -7.434  -1.394 -1.809 H14 J5T 53 
J5T H15 H15 H  0 1 N N N N N N -15.245 -5.157 23.169 -9.054  -0.155 -0.456 H15 J5T 54 
J5T H16 H16 H  0 1 N N N N N N -15.043 -3.659 22.200 -8.838  -0.086 1.310  H16 J5T 55 
J5T H17 H17 H  0 1 N N N N N N -16.598 -5.418 21.275 -9.254  -2.517 1.468  H17 J5T 56 
J5T H18 H18 H  0 1 N N N N N N -17.242 -3.747 21.407 -10.618 -1.706 0.663  H18 J5T 57 
J5T H19 H19 H  0 1 N N N N N N -18.608 -3.149 23.153 -7.850  -3.824 -1.652 H19 J5T 58 
J5T H20 H20 H  0 1 N N N N N N -19.322 -4.383 24.246 -7.634  -3.757 0.114  H20 J5T 59 
J5T H21 H21 H  0 1 N N N N N N -7.003  3.699  24.046 2.525   1.281  2.233  H21 J5T 60 
J5T H22 H22 H  0 1 N N N N N N -20.084 -5.706 22.425 -11.277 -3.723 -0.484 H22 J5T 61 
J5T H23 H23 H  0 1 N N N N N N -19.495 -4.373 21.374 -10.072 -4.640 -1.419 H23 J5T 62 
J5T H24 H24 H  0 1 N N N N N N -18.966 -6.061 21.064 -9.976  -4.600 0.358  H24 J5T 63 
J5T H26 H26 H  0 1 N N N N N N -11.790 -2.443 22.820 -2.696  -0.394 1.017  H26 J5T 64 
J5T H27 H27 H  0 1 N N N N N N -12.249 1.104  25.153 -3.276  3.138  -1.350 H27 J5T 65 
J5T H28 H28 H  0 1 N N N N N N -7.926  1.842  24.348 1.518   0.148  0.539  H28 J5T 66 
J5T H29 H29 H  0 1 N N N N N N -5.690  2.051  25.444 5.050   1.836  0.617  H29 J5T 67 
J5T H30 H30 H  0 1 N N N N N N -4.358  2.272  24.258 3.601   2.869  0.579  H30 J5T 68 
J5T H31 H31 H  0 1 N N N N N N -5.661  5.207  22.622 4.269   -0.124 3.524  H31 J5T 69 
J5T H32 H32 H  0 1 N N N N N N -4.237  4.140  22.871 3.762   -0.737 1.932  H32 J5T 70 
J5T H33 H33 H  0 1 N N N N N N -5.693  3.512  22.025 5.323   0.101  2.108  H33 J5T 71 
J5T H34 H34 H  0 1 N N N N N N -6.042  4.203  26.252 3.590   3.401  2.952  H34 J5T 72 
J5T H35 H35 H  0 1 N N N N N N -4.491  4.672  25.475 3.820   2.125  4.172  H35 J5T 73 
J5T H36 H36 H  0 1 N N N N N N -5.978  5.629  25.161 5.158   2.569  3.085  H36 J5T 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 
J5T CL  C12 SING N N 1  
J5T C12 C11 SING N N 2  
J5T C12 C13 SING N N 3  
J5T C11 N2  SING N N 4  
J5T O1  C13 SING N N 5  
J5T O1  C15 SING N N 6  
J5T C27 N5  SING N N 7  
J5T O2  C7  DOUB N N 8  
J5T C21 N5  SING N N 9  
J5T C21 C20 SING N N 10 
J5T C13 C10 SING N N 11 
J5T C15 C14 SING N N 12 
J5T N5  C22 SING N N 13 
J5T C20 N4  SING N N 14 
J5T C26 C24 SING N N 15 
J5T C2  C4  DOUB Y N 16 
J5T C2  C1  SING Y N 17 
J5T C7  C1  SING N N 18 
J5T C7  N1  SING N N 19 
J5T N2  C10 SING N N 20 
J5T N2  C9  SING N N 21 
J5T C4  C5  SING Y N 22 
J5T C1  C3  DOUB Y N 23 
J5T C10 C14 SING N N 24 
J5T C8  N1  SING N N 25 
J5T C8  C9  SING N N 26 
J5T C8  C23 SING N N 27 
J5T C22 C19 SING N N 28 
J5T N3  C16 SING Y N 29 
J5T N3  C18 DOUB Y N 30 
J5T C9  O3  DOUB N N 31 
J5T N4  C18 SING N N 32 
J5T N4  C19 SING N N 33 
J5T C5  C16 SING N N 34 
J5T C5  C6  DOUB Y N 35 
J5T C14 O4  SING N N 36 
J5T C3  C6  SING Y N 37 
J5T C24 C23 SING N N 38 
J5T C24 C25 SING N N 39 
J5T C16 C17 DOUB Y N 40 
J5T C18 S1  SING Y N 41 
J5T C17 S1  SING Y N 42 
J5T C17 F2  SING N N 43 
J5T C2  H1  SING N N 44 
J5T C3  H2  SING N N 45 
J5T O4  H3  SING N N 46 
J5T C8  H4  SING N N 47 
J5T C10 H5  SING N N 48 
J5T C11 H6  SING N N 49 
J5T C11 H7  SING N N 50 
J5T C12 H8  SING N N 51 
J5T C13 H9  SING N N 52 
J5T C14 H10 SING N N 53 
J5T C15 H11 SING N N 54 
J5T C15 H12 SING N N 55 
J5T C19 H13 SING N N 56 
J5T C19 H14 SING N N 57 
J5T C20 H15 SING N N 58 
J5T C20 H16 SING N N 59 
J5T C21 H17 SING N N 60 
J5T C21 H18 SING N N 61 
J5T C22 H19 SING N N 62 
J5T C22 H20 SING N N 63 
J5T C24 H21 SING N N 64 
J5T C27 H22 SING N N 65 
J5T C27 H23 SING N N 66 
J5T C27 H24 SING N N 67 
J5T C4  H26 SING N N 68 
J5T C6  H27 SING N N 69 
J5T N1  H28 SING N N 70 
J5T C23 H29 SING N N 71 
J5T C23 H30 SING N N 72 
J5T C26 H31 SING N N 73 
J5T C26 H32 SING N N 74 
J5T C26 H33 SING N N 75 
J5T C25 H34 SING N N 76 
J5T C25 H35 SING N N 77 
J5T C25 H36 SING N N 78 
# 
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 
J5T InChI            InChI                1.03  "InChI=1S/C27H35ClFN5O4S/c1-15(2)12-19(26(37)34-13-18(28)23-22(34)20(35)14-38-23)30-25(36)17-6-4-16(5-7-17)21-24(29)39-27(31-21)33-10-8-32(3)9-11-33/h4-7,15,18-20,22-23,35H,8-14H2,1-3H3,(H,30,36)/t18-,19+,20+,22-,23-/m1/s1" 
J5T InChIKey         InChI                1.03  OXNKTCQYKNTCGL-NBRHSQTJSA-N                                                                                                                                                                                                     
J5T SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C@@H](Cl)[C@H]5OC[C@H](O)[C@@H]45"                                                                                                                                  
J5T SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](Cl)[CH]5OC[CH](O)[CH]45"                                                                                                                                         
J5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1[C@H](CO2)O)Cl)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F"                                                                                                                                
J5T SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)Cl)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F"                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           J5T 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-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 
J5T "Create component" 2019-02-01 EBI  
J5T "Initial release"  2020-02-19 RCSB 
J5T "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            J5T 
_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               C14 
_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      ? 
# 
