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                   2020-02-14
_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                       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
#   #
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
J5T  C1   C1   C   0  1  Y  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  -10.149  -1.085  22.849   -0.935   0.547   0.294  C2   J5T   2  
J5T  C3   C3   C   0  1  Y  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   -1.988  -2.800  24.716    5.525  -3.748   1.177  O4   J5T   4  
J5T  C7   C4   C   0  1  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   -6.087   1.284  23.494    3.322   0.913  -0.280  C8   J5T   6  
J5T  C9   C6   C   0  1  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   -3.957  -1.935  23.471    5.903  -1.965  -0.450  C10  J5T   8  
J5T  C11  C8   C   0  1  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   -4.763  -2.055  21.203    7.258  -0.389  -1.706  C12  J5T  10  
J5T  C13  C10  C   0  1  N  N  S   -3.746  -2.674  22.160    7.355  -1.741  -0.956  C13  J5T  11  
J5T  C14  C11  C   0  1  N  N  R   -2.536  -1.659  24.008    6.084  -2.444   1.006  C14  J5T  12  
J5T  C15  C12  C   0  1  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  -13.494  -1.215  24.408   -4.607   1.224   0.010  C16  J5T  14  
J5T  C19  C14  C   0  1  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  -15.745  -4.246  22.810   -8.723  -0.709   0.423  C20  J5T  16  
J5T  C21  C16  C   0  1  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  -18.410  -4.075  23.713   -7.965  -3.202  -0.764  C22  J5T  18  
J5T  C24  C18  C   0  1  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  -19.228  -5.331  21.844  -10.231  -4.026  -0.533  C27  J5T  20  
J5T  F2   F1   F   0  1  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  -14.169  -0.810  25.677   -5.423   2.293   0.114  C17  J5T  22  
J5T  S1   S1   S   0  1  Y  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  -15.323  -2.484  24.438   -6.505   0.047   0.196  C18  J5T  24  
J5T  N4   N1   N   0  1  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  -18.049  -5.130  22.759   -9.378  -2.832  -0.606  N5   J5T  26  
J5T  N3   N3   N   0  1  Y  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  -12.187  -0.706  23.995   -3.142   1.357  -0.150  C5   J5T  28  
J5T  C4   C23  C   0  1  Y  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  -11.661   0.490  24.487   -2.615   2.417  -0.893  C6   J5T  30  
J5T  O2   O2   O   0  1  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   -7.494   1.268  23.652    1.879   0.842  -0.034  N1   J5T  32  
J5T  C23  C25  C   0  1  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   -5.336   4.176  22.827    4.289   0.064   2.451  C26  J5T  34  
J5T  C25  C27  C   0  1  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   -5.772  -0.476  25.019    3.239  -1.386   0.247  O3   J5T  36  
J5T  N2   N5   N   0  1  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   -4.193  -2.023  19.541    8.834   0.487  -1.686  CL   J5T  38  
J5T  O1   O4   O   0  1  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   -9.538  -1.716  22.221   -0.275  -0.175   0.751  H1   J5T  40  
J5T  H2   H2   H   0  1  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   -2.475  -2.939  25.520    5.611  -4.098   2.074  H3   J5T  42  
J5T  H4   H4   H   0  1  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   -4.523  -2.555  24.182    5.372  -2.701  -1.054  H5   J5T  44  
J5T  H6   H6   H   0  1  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   -5.540  -0.010  21.254    5.681   1.140  -1.452  H7   J5T  46  
J5T  H8   H8   H   0  1  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   -3.890  -3.759  22.269    7.720  -2.553  -1.585  H9   J5T  48  
J5T  H10  H10  H   0  1  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   -0.710  -1.748  22.883    7.875  -2.171   2.216  H11  J5T  50  
J5T  H12  H12  H   0  1  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  -17.640  -2.973  25.374   -6.070  -2.206  -1.004  H13  J5T  52  
J5T  H14  H14  H   0  1  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  -15.245  -5.157  23.169   -9.054  -0.155  -0.456  H15  J5T  54  
J5T  H16  H16  H   0  1  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  -16.598  -5.418  21.275   -9.254  -2.517   1.468  H17  J5T  56  
J5T  H18  H18  H   0  1  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  -18.608  -3.149  23.153   -7.850  -3.824  -1.652  H19  J5T  58  
J5T  H20  H20  H   0  1  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   -7.003   3.699  24.046    2.525   1.281   2.233  H21  J5T  60  
J5T  H22  H22  H   0  1  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  -19.495  -4.373  21.374  -10.072  -4.640  -1.419  H23  J5T  62  
J5T  H24  H24  H   0  1  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  -11.790  -2.443  22.820   -2.696  -0.394   1.017  H26  J5T  64  
J5T  H27  H27  H   0  1  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   -7.926   1.842  24.348    1.518   0.148   0.539  H28  J5T  66  
J5T  H29  H29  H   0  1  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   -4.358   2.272  24.258    3.601   2.869   0.579  H30  J5T  68  
J5T  H31  H31  H   0  1  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   -4.237   4.140  22.871    3.762  -0.737   1.932  H32  J5T  70  
J5T  H33  H33  H   0  1  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   -6.042   4.203  26.252    3.590   3.401   2.952  H34  J5T  72  
J5T  H35  H35  H   0  1  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   -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  
##
