data_UO5
#

_chem_comp.id                                   UO5
_chem_comp.name                                 "6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H30 Cl N5 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-02
_chem_comp.pdbx_modified_date                   2021-10-01
_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                       532.033
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UO5
_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       7NR3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
UO5  C2   C1   C   0  1  Y  N  N  10.063   6.276  44.967    4.549  -2.156   0.687  C2   UO5   1  
UO5  C3   C2   C   0  1  Y  N  N  11.316   5.763  44.692    5.848  -1.763   0.965  C3   UO5   2  
UO5  N4   N1   N   0  1  Y  N  N  12.176   6.402  43.909    6.271  -0.583   0.542  N4   UO5   3  
UO5  C5   C3   C   0  1  Y  N  N  11.735   7.570  43.397    5.471   0.225  -0.140  C5   UO5   4  
UO5  C7   C4   C   0  1  N  N  N  12.364   9.556  42.071    7.330   1.844  -0.252  C7   UO5   5  
UO5  C8   C5   C   0  1  N  N  N  13.694  10.264  41.831    7.812   2.872  -1.280  C8   UO5   6  
UO5  C11  C6   C   0  1  N  N  N  11.473  10.858  40.112    8.814   2.946   1.426  C11  UO5   7  
UO5  C12  C7   C   0  1  N  N  N  11.552   9.492  40.775    7.386   2.469   1.146  C12  UO5   8  
UO5  C14  C8   C   0  1  Y  N  N   9.663   7.487  44.402    3.731  -1.286  -0.038  C14  UO5   9  
UO5  C15  C9   C   0  1  Y  N  N   8.352   8.164  44.611    2.334  -1.661  -0.365  C15  UO5  10  
UO5  C16  C10  C   0  1  Y  N  N   8.271   9.554  44.530    2.016  -2.992  -0.637  C16  UO5  11  
UO5  C19  C11  C   0  1  N  N  N   4.514   9.971  45.238   -1.750  -2.436  -1.270  C19  UO5  12  
UO5  C21  C12  C   0  1  N  N  N   2.430   8.669  45.907   -3.629  -0.628  -1.343  C21  UO5  13  
UO5  C22  C13  C   0  1  N  N  N   2.328   8.938  47.403   -4.367  -0.698  -0.031  C22  UO5  14  
UO5  C25  C14  C   0  1  N  N  N   1.153   9.831  49.376   -6.349  -0.428   1.318  C25  UO5  15  
UO5  C26  C15  C   0  1  N  N  N   1.647  11.227  49.760   -6.756   0.976   1.778  C26  UO5  16  
UO5  C27  C16  C   0  1  Y  N  N   2.374  11.962  48.662   -8.034   1.366   1.068  C27  UO5  17  
UO5  C28  C17  C   0  1  Y  N  N   3.696  12.363  48.837   -9.216   1.438   1.784  C28  UO5  18  
UO5  C31  C18  C   0  1  Y  N  N   2.435  12.894  46.441   -9.191   2.003  -0.924  C31  UO5  19  
UO5  C35  C19  C   0  1  N  N  N   4.614   7.616  45.360   -1.215  -0.261  -0.811  C35  UO5  20  
UO5  C37  C20  C   0  1  Y  N  N   5.976   8.120  45.063    0.030  -1.046  -0.703  C37  UO5  21  
UO5  C38  C21  C   0  1  Y  N  N   7.174   7.445  44.872    1.341  -0.687  -0.395  C38  UO5  22  
UO5  CL1  CL1  CL  0  0  N  N  N   9.018   5.391  46.023    3.953  -3.697   1.222  CL1  UO5  23  
UO5  N6   N2   N   0  1  N  N  N  12.585   8.231  42.603    5.952   1.454  -0.559  N6   UO5  24  
UO5  C9   C22  C   0  1  N  N  N  13.476  11.585  41.115    9.224   3.333  -0.906  C9   UO5  25  
UO5  O10  O1   O   0  1  N  N  N  12.782  11.395  39.871    9.211   3.877   0.415  O10  UO5  26  
UO5  N13  N3   N   0  1  Y  N  N  10.521   8.131  43.615    4.224  -0.111  -0.426  N13  UO5  27  
UO5  C17  C23  C   0  1  Y  N  N   7.069  10.212  44.725    0.714  -3.344  -0.942  C17  UO5  28  
UO5  C18  C24  C   0  1  Y  N  N   5.921   9.500  44.997   -0.271  -2.384  -0.979  C18  UO5  29  
UO5  N20  N4   N   0  1  N  N  N   3.808   8.713  45.447   -2.243  -1.059  -1.146  N20  UO5  30  
UO5  O23  O2   O   0  1  N  N  N   3.245   8.592  48.115   -3.793  -1.072   0.969  O23  UO5  31  
UO5  N24  N5   N   0  1  N  N  N   1.211   9.570  47.934   -5.667  -0.346   0.030  N24  UO5  32  
UO5  C29  C25  C   0  1  Y  N  N   4.370  13.024  47.832  -10.387   1.793   1.140  C29  UO5  33  
UO5  C30  C26  C   0  1  Y  N  N   3.738  13.291  46.635  -10.375   2.076  -0.213  C30  UO5  34  
UO5  C32  C27  C   0  1  Y  N  N   1.735  12.235  47.448   -8.021   1.647  -0.275  C32  UO5  35  
UO5  C33  C28  C   0  1  N  N  N   0.317  11.779  47.214   -6.730   1.571  -1.059  C33  UO5  36  
UO5  C34  C29  C   0  1  N  N  N   0.202  10.259  47.126   -6.325   0.099  -1.195  C34  UO5  37  
UO5  O36  O3   O   0  1  N  N  N   4.242   6.456  45.507   -1.296   0.939  -0.633  O36  UO5  38  
UO5  H39  H1   H   0  1  N  N  N  11.603   4.817  45.126    6.508  -2.413   1.520  H39  UO5  39  
UO5  H41  H2   H   0  1  N  N  N  11.791  10.146  42.802    7.974   0.966  -0.285  H41  UO5  40  
UO5  H42  H3   H   0  1  N  N  N  14.339   9.621  41.214    7.828   2.417  -2.270  H42  UO5  41  
UO5  H43  H4   H   0  1  N  N  N  14.182  10.454  42.798    7.138   3.728  -1.284  H43  UO5  42  
UO5  H47  H5   H   0  1  N  N  N  10.919  11.544  40.769    8.851   3.430   2.402  H47  UO5  43  
UO5  H46  H6   H   0  1  N  N  N  10.943  10.761  39.153    9.491   2.091   1.418  H46  UO5  44  
UO5  H48  H7   H   0  1  N  N  N  10.534   9.145  41.005    6.703   3.317   1.193  H48  UO5  45  
UO5  H49  H8   H   0  1  N  N  N  12.033   8.784  40.084    7.098   1.726   1.889  H49  UO5  46  
UO5  H50  H9   H   0  1  N  N  N   9.161  10.126  44.312    2.787  -3.747  -0.609  H50  UO5  47  
UO5  H53  H10  H   0  1  N  N  N   4.455  10.616  46.127   -1.920  -2.805  -2.282  H53  UO5  48  
UO5  H52  H11  H   0  1  N  N  N   4.118  10.512  44.366   -2.252  -3.079  -0.548  H52  UO5  49  
UO5  H55  H12  H   0  1  N  N  N   1.849   9.431  45.367   -4.113  -1.281  -2.068  H55  UO5  50  
UO5  H54  H13  H   0  1  N  N  N   2.015   7.673  45.695   -3.641   0.397  -1.712  H54  UO5  51  
UO5  H57  H14  H   0  1  N  N  N   0.109   9.727  49.708   -5.679  -0.870   2.056  H57  UO5  52  
UO5  H56  H15  H   0  1  N  N  N   1.778   9.086  49.891   -7.239  -1.049   1.218  H56  UO5  53  
UO5  H58  H16  H   0  1  N  N  N   2.331  11.125  50.615   -6.923   0.975   2.855  H58  UO5  54  
UO5  H59  H17  H   0  1  N  N  N   0.776  11.829  50.057   -5.967   1.686   1.531  H59  UO5  55  
UO5  H60  H18  H   0  1  N  N  N   4.199  12.154  49.770   -9.224   1.216   2.841  H60  UO5  56  
UO5  H63  H19  H   0  1  N  N  N   1.950  13.096  45.497   -9.179   2.223  -1.981  H63  UO5  57  
UO5  H68  H20  H   0  1  N  N  N   7.200   6.367  44.924    1.585   0.343  -0.180  H68  UO5  58  
UO5  H40  H21  H   0  1  N  N  N  12.717   7.642  41.805    5.376   2.056  -1.056  H40  UO5  59  
UO5  H44  H22  H   0  1  N  N  N  14.453  12.049  40.913    9.905   2.483  -0.943  H44  UO5  60  
UO5  H45  H23  H   0  1  N  N  N  12.881  12.248  41.760    9.555   4.096  -1.611  H45  UO5  61  
UO5  H51  H24  H   0  1  N  N  N   7.031  11.290  44.664    0.470  -4.375  -1.152  H51  UO5  62  
UO5  H61  H25  H   0  1  N  N  N   5.394  13.333  47.982  -11.312   1.850   1.695  H61  UO5  63  
UO5  H62  H26  H   0  1  N  N  N   4.266  13.812  45.850  -11.290   2.354  -0.715  H62  UO5  64  
UO5  H64  H27  H   0  1  N  N  N  -0.044  12.216  46.271   -6.877   2.002  -2.049  H64  UO5  65  
UO5  H65  H28  H   0  1  N  N  N  -0.310  12.133  48.046   -5.950   2.120  -0.532  H65  UO5  66  
UO5  H66  H29  H   0  1  N  N  N  -0.796   9.960  47.479   -5.640  -0.013  -2.035  H66  UO5  67  
UO5  H67  H30  H   0  1  N  N  N   0.325   9.957  46.076   -7.214  -0.507  -1.370  H67  UO5  68  
#   #
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
UO5  O10  C11  SING  N  N   1  
UO5  O10  C9   SING  N  N   2  
UO5  C11  C12  SING  N  N   3  
UO5  C12  C7   SING  N  N   4  
UO5  C9   C8   SING  N  N   5  
UO5  C8   C7   SING  N  N   6  
UO5  C7   N6   SING  N  N   7  
UO5  N6   C5   SING  N  N   8  
UO5  C5   N13  DOUB  Y  N   9  
UO5  C5   N4   SING  Y  N  10  
UO5  N13  C14  SING  Y  N  11  
UO5  N4   C3   DOUB  Y  N  12  
UO5  C14  C15  SING  N  N  13  
UO5  C14  C2   DOUB  Y  N  14  
UO5  C16  C15  DOUB  Y  N  15  
UO5  C16  C17  SING  Y  N  16  
UO5  C15  C38  SING  Y  N  17  
UO5  C3   C2   SING  Y  N  18  
UO5  C17  C18  DOUB  Y  N  19  
UO5  C38  C37  DOUB  Y  N  20  
UO5  C2   CL1  SING  N  N  21  
UO5  C18  C37  SING  Y  N  22  
UO5  C18  C19  SING  N  N  23  
UO5  C37  C35  SING  N  N  24  
UO5  C19  N20  SING  N  N  25  
UO5  C35  N20  SING  N  N  26  
UO5  C35  O36  DOUB  N  N  27  
UO5  N20  C21  SING  N  N  28  
UO5  C21  C22  SING  N  N  29  
UO5  C31  C30  DOUB  Y  N  30  
UO5  C31  C32  SING  Y  N  31  
UO5  C30  C29  SING  Y  N  32  
UO5  C34  C33  SING  N  N  33  
UO5  C34  N24  SING  N  N  34  
UO5  C33  C32  SING  N  N  35  
UO5  C22  N24  SING  N  N  36  
UO5  C22  O23  DOUB  N  N  37  
UO5  C32  C27  DOUB  Y  N  38  
UO5  C29  C28  DOUB  Y  N  39  
UO5  N24  C25  SING  N  N  40  
UO5  C27  C28  SING  Y  N  41  
UO5  C27  C26  SING  N  N  42  
UO5  C25  C26  SING  N  N  43  
UO5  C3   H39  SING  N  N  44  
UO5  C7   H41  SING  N  N  45  
UO5  C8   H42  SING  N  N  46  
UO5  C8   H43  SING  N  N  47  
UO5  C11  H47  SING  N  N  48  
UO5  C11  H46  SING  N  N  49  
UO5  C12  H48  SING  N  N  50  
UO5  C12  H49  SING  N  N  51  
UO5  C16  H50  SING  N  N  52  
UO5  C19  H53  SING  N  N  53  
UO5  C19  H52  SING  N  N  54  
UO5  C21  H55  SING  N  N  55  
UO5  C21  H54  SING  N  N  56  
UO5  C25  H57  SING  N  N  57  
UO5  C25  H56  SING  N  N  58  
UO5  C26  H58  SING  N  N  59  
UO5  C26  H59  SING  N  N  60  
UO5  C28  H60  SING  N  N  61  
UO5  C31  H63  SING  N  N  62  
UO5  C38  H68  SING  N  N  63  
UO5  N6   H40  SING  N  N  64  
UO5  C9   H44  SING  N  N  65  
UO5  C9   H45  SING  N  N  66  
UO5  C17  H51  SING  N  N  67  
UO5  C29  H61  SING  N  N  68  
UO5  C30  H62  SING  N  N  69  
UO5  C33  H64  SING  N  N  70  
UO5  C33  H65  SING  N  N  71  
UO5  C34  H66  SING  N  N  72  
UO5  C34  H67  SING  N  N  73  
#   #
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
UO5  InChI             InChI                 1.03   "InChI=1S/C29H30ClN5O3/c30-25-16-31-29(32-23-9-13-38-14-10-23)33-27(25)21-5-6-22-17-35(28(37)24(22)15-21)18-26(36)34-11-7-19-3-1-2-4-20(19)8-12-34/h1-6,15-16,23H,7-14,17-18H2,(H,31,32,33)"  
UO5  InChIKey          InChI                 1.03   CDIPSADLEIZARJ-UHFFFAOYSA-N  
UO5  SMILES_CANONICAL  CACTVS                3.385  "Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCc6ccccc6CC5)C(=O)c4c3"  
UO5  SMILES            CACTVS                3.385  "Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCc6ccccc6CC5)C(=O)c4c3"  
UO5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CCN(CC2)C(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl"  
UO5  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CCN(CC2)C(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          UO5
_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       "6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UO5  "Create component"  2021-03-02  PDBE  
UO5  "Initial release"   2021-10-06  RCSB  
##
