data_JBJ
#

_chem_comp.id                                   JBJ
_chem_comp.name                                 "(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H26 F N5 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-06-28
_chem_comp.pdbx_modified_date                   2019-05-30
_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                       543.612
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JBJ
_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       5W9Z
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
JBJ  C02  C1   C  0  1  N  N  N  39.051   89.525  -63.877    3.991   0.560  -0.663  C02  JBJ   1  
JBJ  C04  C2   C  0  1  Y  N  N  38.000   89.676  -65.939    5.727   2.153  -0.398  C04  JBJ   2  
JBJ  C06  C3   C  0  1  Y  N  N  37.300   89.845  -68.067    7.185   3.810  -0.083  C06  JBJ   3  
JBJ  C07  C4   C  0  1  Y  N  N  38.457   89.201  -68.337    6.091   4.504   0.238  C07  JBJ   4  
JBJ  C09  C5   C  0  1  N  N  R  38.926   89.707  -62.378    3.539  -0.856  -0.911  C09  JBJ   5  
JBJ  C11  C6   C  0  1  N  N  N  40.293   91.731  -61.796    1.128  -0.549  -0.329  C11  JBJ   6  
JBJ  C12  C7   C  0  1  Y  N  N  41.502   92.092  -61.349   -0.193  -0.676  -0.973  C12  JBJ   7  
JBJ  C13  C8   C  0  1  Y  N  N  42.017   93.306  -61.060   -1.489  -0.463  -0.504  C13  JBJ   8  
JBJ  C14  C9   C  0  1  Y  N  N  43.333   93.444  -60.602   -2.572  -0.666  -1.352  C14  JBJ   9  
JBJ  C15  C10  C  0  1  Y  N  N  43.886   94.689  -60.254   -3.953  -0.440  -0.859  C15  JBJ  10  
JBJ  C16  C11  C  0  1  Y  N  N  43.056   95.810  -60.117   -5.040  -0.644  -1.708  C16  JBJ  11  
JBJ  C17  C12  C  0  1  Y  N  N  43.575   97.043  -59.729   -6.322  -0.433  -1.247  C17  JBJ  12  
JBJ  C18  C13  C  0  1  Y  N  N  44.934   97.195  -59.456   -6.531  -0.018   0.063  C18  JBJ  13  
JBJ  C20  C14  C  0  1  N  N  N  46.845   98.636  -59.217   -7.824   0.628   1.931  C20  JBJ  14  
JBJ  C21  C15  C  0  1  N  N  N  47.255   99.847  -58.366   -9.265   0.774   2.424  C21  JBJ  15  
JBJ  C23  C16  C  0  1  N  N  N  45.055  100.813  -58.667   -9.979   1.314   0.175  C23  JBJ  16  
JBJ  C24  C17  C  0  1  N  N  N  44.645   99.575  -59.505   -8.538   1.168  -0.318  C24  JBJ  17  
JBJ  C25  C18  C  0  1  Y  N  N  45.760   96.073  -59.545   -5.449   0.185   0.911  C25  JBJ  18  
JBJ  C26  C19  C  0  1  Y  N  N  45.233   94.832  -59.931   -4.166  -0.030   0.456  C26  JBJ  19  
JBJ  C27  C20  C  0  1  Y  N  N  44.073   92.284  -60.420   -2.361  -1.082  -2.667  C27  JBJ  20  
JBJ  C28  C21  C  0  1  Y  N  N  43.489   91.054  -60.733   -1.075  -1.293  -3.129  C28  JBJ  21  
JBJ  C29  C22  C  0  1  Y  N  N  42.232   90.962  -61.180    0.001  -1.093  -2.293  C29  JBJ  22  
JBJ  C30  C23  C  0  1  N  N  N  41.467   89.837  -61.532    1.491  -1.230  -2.481  C30  JBJ  23  
JBJ  C32  C24  C  0  1  Y  N  N  38.571   88.474  -61.725    3.814  -1.692   0.313  C32  JBJ  24  
JBJ  C33  C25  C  0  1  Y  N  N  38.232   87.346  -62.482    4.093  -1.080   1.520  C33  JBJ  25  
JBJ  C34  C26  C  0  1  Y  N  N  37.840   86.160  -61.846    4.345  -1.848   2.644  C34  JBJ  26  
JBJ  C36  C27  C  0  1  Y  N  N  37.787   86.064  -60.460    4.318  -3.230   2.560  C36  JBJ  27  
JBJ  C37  C28  C  0  1  Y  N  N  38.117   87.174  -59.705    4.039  -3.844   1.355  C37  JBJ  28  
JBJ  C38  C29  C  0  1  Y  N  N  38.499   88.359  -60.334    3.781  -3.076   0.229  C38  JBJ  29  
JBJ  F35  F1   F  0  1  N  N  N  37.508   85.052  -62.577    4.618  -1.248   3.823  F35  JBJ  30  
JBJ  N03  N1   N  0  1  N  N  N  37.954   89.837  -64.604    5.301   0.870  -0.721  N03  JBJ  31  
JBJ  N05  N2   N  0  1  Y  N  N  37.042   90.095  -66.767    6.959   2.554  -0.421  N05  JBJ  32  
JBJ  N10  N3   N  0  1  N  N  N  40.178   90.385  -61.915    2.103  -0.868  -1.198  N10  JBJ  33  
JBJ  N19  N4   N  0  1  N  N  N  45.400   98.394  -59.028   -7.830   0.195   0.526  N19  JBJ  34  
JBJ  N22  N5   N  0  1  N  N  N  46.511  101.046  -58.771   -9.973   1.747   1.580  N22  JBJ  35  
JBJ  O01  O1   O  0  1  N  N  N  40.112   89.112  -64.343    3.174   1.422  -0.417  O01  JBJ  36  
JBJ  O31  O2   O  0  1  N  N  N  39.397   92.545  -62.038    1.310  -0.200   0.821  O31  JBJ  37  
JBJ  O39  O3   O  0  1  N  N  N  38.803   89.465  -59.591    3.501  -3.680  -0.957  O39  JBJ  38  
JBJ  S08  S1   S  0  1  Y  N  N  39.230   88.926  -66.905    4.700   3.434   0.080  S08  JBJ  39  
JBJ  H1   H1   H  0  1  N  N  N  36.619   90.143  -68.850    8.175   4.242  -0.070  H1   JBJ  40  
JBJ  H2   H2   H  0  1  N  N  N  38.813   88.917  -69.316    6.064   5.540   0.541  H2   JBJ  41  
JBJ  H3   H3   H  0  1  N  N  N  38.101   90.417  -62.215    4.083  -1.267  -1.761  H3   JBJ  42  
JBJ  H4   H4   H  0  1  N  N  N  41.403   94.186  -61.184   -1.651  -0.141   0.515  H4   JBJ  43  
JBJ  H5   H5   H  0  1  N  N  N  41.998   95.716  -60.315   -4.877  -0.966  -2.726  H5   JBJ  44  
JBJ  H6   H6   H  0  1  N  N  N  42.915   97.893  -59.638   -7.164  -0.591  -1.905  H6   JBJ  45  
JBJ  H7   H7   H  0  1  N  N  N  47.414   97.750  -58.899   -7.312   1.587   2.014  H7   JBJ  46  
JBJ  H8   H8   H  0  1  N  N  N  47.050   98.842  -60.278   -7.305  -0.115   2.538  H8   JBJ  47  
JBJ  H9   H9   H  0  1  N  N  N  47.044   99.632  -57.308   -9.769  -0.191   2.367  H9   JBJ  48  
JBJ  H10  H10  H  0  1  N  N  N  48.332  100.030  -58.495   -9.263   1.122   3.457  H10  JBJ  49  
JBJ  H11  H11  H  0  1  N  N  N  44.519  101.698  -59.041  -10.498   2.057  -0.431  H11  JBJ  50  
JBJ  H12  H12  H  0  1  N  N  N  44.790  100.642  -57.613  -10.491   0.355   0.092  H12  JBJ  51  
JBJ  H13  H13  H  0  1  N  N  N  44.875   99.756  -60.565   -8.540   0.820  -1.350  H13  JBJ  52  
JBJ  H14  H14  H  0  1  N  N  N  43.566   99.393  -59.390   -8.035   2.133  -0.261  H14  JBJ  53  
JBJ  H15  H15  H  0  1  N  N  N  46.812   96.161  -59.315   -5.614   0.508   1.929  H15  JBJ  54  
JBJ  H16  H16  H  0  1  N  N  N  45.884   93.971  -59.979   -3.325   0.124   1.117  H16  JBJ  55  
JBJ  H17  H17  H  0  1  N  N  N  45.084   92.331  -60.043   -3.203  -1.240  -3.324  H17  JBJ  56  
JBJ  H18  H18  H  0  1  N  N  N  44.069   90.152  -60.610   -0.914  -1.615  -4.147  H18  JBJ  57  
JBJ  H19  H19  H  0  1  N  N  N  41.361   89.154  -60.676    1.743  -2.259  -2.739  H19  JBJ  58  
JBJ  H20  H20  H  0  1  N  N  N  41.928   89.300  -62.374    1.834  -0.554  -3.265  H20  JBJ  59  
JBJ  H21  H21  H  0  1  N  N  N  38.273   87.390  -63.560    4.115  -0.002   1.586  H21  JBJ  60  
JBJ  H22  H22  H  0  1  N  N  N  37.494   85.141  -59.983    4.514  -3.827   3.438  H22  JBJ  61  
JBJ  H23  H23  H  0  1  N  N  N  38.079   87.124  -58.627    4.018  -4.922   1.290  H23  JBJ  62  
JBJ  H24  H24  H  0  1  N  N  N  37.127   90.180  -64.159    5.947   0.197  -0.988  H24  JBJ  63  
JBJ  H25  H25  H  0  1  N  N  N  46.741  101.272  -59.718   -9.569   2.667   1.673  H25  JBJ  64  
JBJ  H27  H27  H  0  1  N  N  N  38.717   89.260  -58.667    4.285  -3.932  -1.464  H27  JBJ  65  
#   #
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
JBJ  C07  C06  DOUB  Y  N   1  
JBJ  C07  S08  SING  Y  N   2  
JBJ  C06  N05  SING  Y  N   3  
JBJ  S08  C04  SING  Y  N   4  
JBJ  N05  C04  DOUB  Y  N   5  
JBJ  C04  N03  SING  N  N   6  
JBJ  N03  C02  SING  N  N   7  
JBJ  O01  C02  DOUB  N  N   8  
JBJ  C02  C09  SING  N  N   9  
JBJ  F35  C34  SING  N  N  10  
JBJ  C33  C34  DOUB  Y  N  11  
JBJ  C33  C32  SING  Y  N  12  
JBJ  C09  N10  SING  N  N  13  
JBJ  C09  C32  SING  N  N  14  
JBJ  O31  C11  DOUB  N  N  15  
JBJ  N10  C11  SING  N  N  16  
JBJ  N10  C30  SING  N  N  17  
JBJ  C34  C36  SING  Y  N  18  
JBJ  C11  C12  SING  N  N  19  
JBJ  C32  C38  DOUB  Y  N  20  
JBJ  C30  C29  SING  N  N  21  
JBJ  C12  C29  DOUB  Y  N  22  
JBJ  C12  C13  SING  Y  N  23  
JBJ  C29  C28  SING  Y  N  24  
JBJ  C13  C14  DOUB  Y  N  25  
JBJ  C28  C27  DOUB  Y  N  26  
JBJ  C14  C27  SING  Y  N  27  
JBJ  C14  C15  SING  N  N  28  
JBJ  C36  C37  DOUB  Y  N  29  
JBJ  C38  C37  SING  Y  N  30  
JBJ  C38  O39  SING  N  N  31  
JBJ  C15  C16  DOUB  Y  N  32  
JBJ  C15  C26  SING  Y  N  33  
JBJ  C16  C17  SING  Y  N  34  
JBJ  C26  C25  DOUB  Y  N  35  
JBJ  C17  C18  DOUB  Y  N  36  
JBJ  C25  C18  SING  Y  N  37  
JBJ  C24  N19  SING  N  N  38  
JBJ  C24  C23  SING  N  N  39  
JBJ  C18  N19  SING  N  N  40  
JBJ  C20  N19  SING  N  N  41  
JBJ  C20  C21  SING  N  N  42  
JBJ  N22  C23  SING  N  N  43  
JBJ  N22  C21  SING  N  N  44  
JBJ  C06  H1   SING  N  N  45  
JBJ  C07  H2   SING  N  N  46  
JBJ  C09  H3   SING  N  N  47  
JBJ  C13  H4   SING  N  N  48  
JBJ  C16  H5   SING  N  N  49  
JBJ  C17  H6   SING  N  N  50  
JBJ  C20  H7   SING  N  N  51  
JBJ  C20  H8   SING  N  N  52  
JBJ  C21  H9   SING  N  N  53  
JBJ  C21  H10  SING  N  N  54  
JBJ  C23  H11  SING  N  N  55  
JBJ  C23  H12  SING  N  N  56  
JBJ  C24  H13  SING  N  N  57  
JBJ  C24  H14  SING  N  N  58  
JBJ  C25  H15  SING  N  N  59  
JBJ  C26  H16  SING  N  N  60  
JBJ  C27  H17  SING  N  N  61  
JBJ  C28  H18  SING  N  N  62  
JBJ  C30  H19  SING  N  N  63  
JBJ  C30  H20  SING  N  N  64  
JBJ  C33  H21  SING  N  N  65  
JBJ  C36  H22  SING  N  N  66  
JBJ  C37  H23  SING  N  N  67  
JBJ  N03  H24  SING  N  N  68  
JBJ  N22  H25  SING  N  N  69  
JBJ  O39  H27  SING  N  N  70  
#   #
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
JBJ  SMILES            ACDLabs               12.01  "C(C(N4C(c1c(ccc(c1)c3ccc(N2CCNCC2)cc3)C4)=O)c5c(ccc(c5)F)O)(Nc6nccs6)=O"  
JBJ  InChI             InChI                 1.03   "InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)/t26-/m1/s1"  
JBJ  InChIKey          InChI                 1.03   VHQVOTINPRYDAO-AREMUKBSSA-N  
JBJ  SMILES_CANONICAL  CACTVS                3.385  "Oc1ccc(F)cc1[C@@H](N2Cc3ccc(cc3C2=O)c4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6"  
JBJ  SMILES            CACTVS                3.385  "Oc1ccc(F)cc1[CH](N2Cc3ccc(cc3C2=O)c4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6"  
JBJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1c2ccc3c(c2)C(=O)N(C3)[C@H](c4cc(ccc4O)F)C(=O)Nc5nccs5)N6CCNCC6"  
JBJ  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1c2ccc3c(c2)C(=O)N(C3)C(c4cc(ccc4O)F)C(=O)Nc5nccs5)N6CCNCC6"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
JBJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide"  
JBJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{R})-2-(5-fluoranyl-2-oxidanyl-phenyl)-2-[3-oxidanylidene-5-(4-piperazin-1-ylphenyl)-1~{H}-isoindol-2-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JBJ  "Create component"  2017-06-28  RCSB  
JBJ  "Initial release"   2019-06-05  RCSB  
##
