data_UMN
#

_chem_comp.id                                   UMN
_chem_comp.name                                 "2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H30 Cl N5 O4"
_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                       548.033
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UMN
_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       7NQQ
_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
UMN  C2    C1   C   0  1  N  N  N  -1.010   7.196  48.439   -5.495  -2.152   0.687  C2    UMN   1  
UMN  C3    C2   C   0  1  N  N  S  -0.092   8.352  48.879   -6.151  -0.797   0.416  C3    UMN   2  
UMN  C5    C3   C   0  1  N  N  N  -0.350   8.186  51.252   -7.583  -0.310   2.287  C5    UMN   3  
UMN  C6    C4   C   0  1  Y  N  N  -1.170   9.344  50.758   -8.421  -0.706   1.090  C6    UMN   4  
UMN  C7    C5   C   0  1  Y  N  N  -1.962  10.253  51.439   -9.795  -0.812   0.953  C7    UMN   5  
UMN  C8    C6   C   0  1  Y  N  N  -2.639  11.245  50.747  -10.345  -1.198  -0.254  C8    UMN   6  
UMN  C10   C7   C   0  1  Y  N  N  -1.690  10.447  48.695   -8.152  -1.373  -1.194  C10   UMN   7  
UMN  C11   C8   C   0  1  Y  N  N  -1.031   9.445  49.382   -7.599  -0.986   0.015  C11   UMN   8  
UMN  C13   C9   C   0  1  N  N  N   1.866   8.335  47.381   -4.154   0.320  -0.420  C13   UMN   9  
UMN  C15   C10  C   0  1  N  N  N   2.358   8.740  46.010   -3.444   1.158  -1.452  C15   UMN  10  
UMN  C19   C11  C   0  1  Y  N  N   7.182  10.177  45.821    0.697   3.287   0.721  C19   UMN  11  
UMN  C21   C12  C   0  1  Y  N  N   8.330   8.196  45.062    2.451   1.752   0.121  C21   UMN  12  
UMN  C22   C13  C   0  1  Y  N  N   7.108   7.510  45.066    1.532   0.958  -0.556  C22   UMN  13  
UMN  C23   C14  C   0  1  Y  N  N   5.949   8.172  45.423    0.190   1.335  -0.598  C23   UMN  14  
UMN  C24   C15  C   0  1  N  N  N   4.551   7.695  45.499   -0.995   0.716  -1.222  C24   UMN  15  
UMN  C26   C16  C   0  1  Y  N  N   9.604   7.523  44.701    3.879   1.357   0.169  C26   UMN  16  
UMN  C28   C17  C   0  1  Y  N  N  11.614   7.674  43.592    5.497  -0.284   0.280  C28   UMN  17  
UMN  C31   C18  C   0  1  N  N  N  13.456  10.480  42.069    7.330  -3.412   1.079  C31   UMN  18  
UMN  C35   C19  C   0  1  N  N  N  11.459   9.547  40.876    7.777  -2.148  -1.025  C35   UMN  19  
UMN  C37   C20  C   0  1  Y  N  N  11.212   5.769  44.791    6.205   1.908   0.195  C37   UMN  20  
UMN  C38   C21  C   0  1  Y  N  N   9.983   6.267  45.155    4.886   2.326   0.148  C38   UMN  21  
UMN  O1    O1   O   0  1  N  N  N  -1.825   7.563  47.336   -5.440  -2.906  -0.525  O1    UMN  22  
UMN  C4    C22  C   0  1  N  N  N   0.677   8.021  50.179   -6.196   0.045   1.709  C4    UMN  23  
UMN  C9    C23  C   0  1  Y  N  N  -2.502  11.344  49.375   -9.523  -1.478  -1.329  C9    UMN  24  
UMN  N12   N1   N   0  1  N  N  N   0.674   8.793  47.715   -5.423  -0.081  -0.634  N12   UMN  25  
UMN  O14   O2   O   0  1  N  N  N   2.540   7.630  48.122   -3.583   0.007   0.603  O14   UMN  26  
UMN  N16   N2   N   0  1  N  N  N   3.807   8.760  45.917   -2.089   1.462  -0.987  N16   UMN  27  
UMN  C17   C24  C   0  1  N  N  N   4.591   9.971  46.142   -1.702   2.628  -0.185  C17   UMN  28  
UMN  C18   C25  C   0  1  Y  N  N   5.982   9.502  45.812   -0.216   2.507   0.047  C18   UMN  29  
UMN  C20   C26  C   0  1  Y  N  N   8.345   9.534  45.457    2.029   2.919   0.760  C20   UMN  30  
UMN  O25   O3   O   0  1  N  N  N   4.104   6.578  45.243   -0.984  -0.319  -1.859  O25   UMN  31  
UMN  N27   N3   N   0  1  Y  N  N  10.434   8.236  43.915    4.223   0.072   0.237  N27   UMN  32  
UMN  N29   N4   N   0  1  N  N  N  12.441   8.378  42.796    5.819  -1.628   0.351  N29   UMN  33  
UMN  C30   C27  C   0  1  N  N  N  12.170   9.684  42.226    7.223  -2.043   0.400  C30   UMN  34  
UMN  C32   C28  C   0  1  N  N  N  13.209  11.768  41.295    8.790  -3.873   1.054  C32   UMN  35  
UMN  O33   O4   O   0  1  N  N  N  12.616  11.503  40.007    9.251  -3.919  -0.297  O33   UMN  36  
UMN  C34   C29  C   0  1  N  N  N  11.334  10.886  40.173    9.219  -2.657  -0.968  C34   UMN  37  
UMN  N36   N5   N   0  1  Y  N  N  12.038   6.459  44.005    6.472   0.613   0.257  N36   UMN  38  
UMN  CL39  CL1  CL  0  0  N  N  N   8.949   5.329  46.189    4.491   4.015   0.065  CL39  UMN  39  
UMN  H42   H1   H   0  1  N  N  N  -1.657   6.914  49.282   -4.484  -1.997   1.065  H42   UMN  40  
UMN  H41   H2   H   0  1  N  N  N  -0.387   6.336  48.152   -6.079  -2.697   1.428  H41   UMN  41  
UMN  H46   H3   H   0  1  N  N  N  -0.966   7.280  51.353   -8.019   0.557   2.783  H46   UMN  42  
UMN  H45   H4   H   0  1  N  N  N   0.121   8.419  52.218   -7.502  -1.144   2.984  H45   UMN  43  
UMN  H47   H5   H   0  1  N  N  N  -2.053  10.189  52.513  -10.439  -0.594   1.792  H47   UMN  44  
UMN  H48   H6   H   0  1  N  N  N  -3.272  11.939  51.279  -11.417  -1.280  -0.357  H48   UMN  45  
UMN  H50   H7   H   0  1  N  N  N  -1.573  10.532  47.625   -7.510  -1.592  -2.034  H50   UMN  46  
UMN  H52   H8   H   0  1  N  N  N   1.977   9.747  45.783   -3.392   0.609  -2.392  H52   UMN  47  
UMN  H53   H9   H   0  1  N  N  N   1.968   8.025  45.271   -3.993   2.088  -1.605  H53   UMN  48  
UMN  H56   H10  H   0  1  N  N  N   7.212  11.216  46.115    0.373   4.190   1.216  H56   UMN  49  
UMN  H58   H11  H   0  1  N  N  N   7.072   6.466  44.791    1.857   0.055  -1.052  H58   UMN  50  
UMN  H61   H12  H   0  1  N  N  N  14.193   9.870  41.526    6.990  -3.335   2.111  H61   UMN  51  
UMN  H62   H13  H   0  1  N  N  N  13.849  10.729  43.066    6.711  -4.133   0.544  H62   UMN  52  
UMN  H67   H14  H   0  1  N  N  N  10.452   9.136  41.043    7.167  -2.843  -1.602  H67   UMN  53  
UMN  H68   H15  H   0  1  N  N  N  12.034   8.861  40.237    7.755  -1.165  -1.497  H68   UMN  54  
UMN  H69   H16  H   0  1  N  N  N  11.515   4.797  45.150    7.008   2.631   0.181  H69   UMN  55  
UMN  H40   H17  H   0  1  N  N  N  -2.377   6.829  47.091   -5.034  -3.779  -0.428  H40   UMN  56  
UMN  H44   H18  H   0  1  N  N  N   1.059   6.990  50.157   -5.403  -0.254   2.394  H44   UMN  57  
UMN  H43   H19  H   0  1  N  N  N   1.514   8.719  50.327   -6.132   1.109   1.480  H43   UMN  58  
UMN  H49   H20  H   0  1  N  N  N  -3.026  12.118  48.833   -9.951  -1.780  -2.273  H49   UMN  59  
UMN  H51   H21  H   0  1  N  N  N   0.265   9.493  47.129   -5.853   0.104  -1.484  H51   UMN  60  
UMN  H54   H22  H   0  1  N  N  N   4.519  10.307  47.187   -1.922   3.546  -0.729  H54   UMN  61  
UMN  H55   H23  H   0  1  N  N  N   4.273  10.784  45.473   -2.233   2.620   0.767  H55   UMN  62  
UMN  H57   H24  H   0  1  N  N  N   9.281  10.073  45.478    2.744   3.535   1.285  H57   UMN  63  
UMN  H59   H25  H   0  1  N  N  N  12.621   7.783  42.013    5.115  -2.296   0.369  H59   UMN  64  
UMN  H60   H26  H   0  1  N  N  N  11.505  10.239  42.904    7.802  -1.311   0.963  H60   UMN  65  
UMN  H63   H27  H   0  1  N  N  N  14.168  12.286  41.148    9.401  -3.173   1.624  H63   UMN  66  
UMN  H64   H28  H   0  1  N  N  N  12.531  12.410  41.876    8.865  -4.866   1.498  H64   UMN  67  
UMN  H66   H29  H   0  1  N  N  N  10.692  11.548  40.772    9.604  -2.774  -1.981  H66   UMN  68  
UMN  H65   H30  H   0  1  N  N  N  10.879  10.731  39.184    9.836  -1.941  -0.425  H65   UMN  69  
#   #
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
UMN  O33  C34   SING  N  N   1  
UMN  O33  C32   SING  N  N   2  
UMN  C34  C35   SING  N  N   3  
UMN  C35  C30   SING  N  N   4  
UMN  C32  C31   SING  N  N   5  
UMN  C31  C30   SING  N  N   6  
UMN  C30  N29   SING  N  N   7  
UMN  N29  C28   SING  N  N   8  
UMN  C28  N27   DOUB  Y  N   9  
UMN  C28  N36   SING  Y  N  10  
UMN  N27  C26   SING  Y  N  11  
UMN  N36  C37   DOUB  Y  N  12  
UMN  C26  C21   SING  N  N  13  
UMN  C26  C38   DOUB  Y  N  14  
UMN  C37  C38   SING  Y  N  15  
UMN  C21  C22   DOUB  Y  N  16  
UMN  C21  C20   SING  Y  N  17  
UMN  C22  C23   SING  Y  N  18  
UMN  C38  CL39  SING  N  N  19  
UMN  O25  C24   DOUB  N  N  20  
UMN  C23  C24   SING  N  N  21  
UMN  C23  C18   DOUB  Y  N  22  
UMN  C20  C19   DOUB  Y  N  23  
UMN  C24  N16   SING  N  N  24  
UMN  C18  C19   SING  Y  N  25  
UMN  C18  C17   SING  N  N  26  
UMN  N16  C15   SING  N  N  27  
UMN  N16  C17   SING  N  N  28  
UMN  C15  C13   SING  N  N  29  
UMN  O1   C2    SING  N  N  30  
UMN  C13  N12   SING  N  N  31  
UMN  C13  O14   DOUB  N  N  32  
UMN  N12  C3    SING  N  N  33  
UMN  C2   C3    SING  N  N  34  
UMN  C10  C9    DOUB  Y  N  35  
UMN  C10  C11   SING  Y  N  36  
UMN  C3   C11   SING  N  N  37  
UMN  C3   C4    SING  N  N  38  
UMN  C9   C8    SING  Y  N  39  
UMN  C11  C6    DOUB  Y  N  40  
UMN  C4   C5    SING  N  N  41  
UMN  C8   C7    DOUB  Y  N  42  
UMN  C6   C5    SING  N  N  43  
UMN  C6   C7    SING  Y  N  44  
UMN  C2   H42   SING  N  N  45  
UMN  C2   H41   SING  N  N  46  
UMN  C5   H46   SING  N  N  47  
UMN  C5   H45   SING  N  N  48  
UMN  C7   H47   SING  N  N  49  
UMN  C8   H48   SING  N  N  50  
UMN  C10  H50   SING  N  N  51  
UMN  C15  H52   SING  N  N  52  
UMN  C15  H53   SING  N  N  53  
UMN  C19  H56   SING  N  N  54  
UMN  C22  H58   SING  N  N  55  
UMN  C31  H61   SING  N  N  56  
UMN  C31  H62   SING  N  N  57  
UMN  C35  H67   SING  N  N  58  
UMN  C35  H68   SING  N  N  59  
UMN  C37  H69   SING  N  N  60  
UMN  O1   H40   SING  N  N  61  
UMN  C4   H44   SING  N  N  62  
UMN  C4   H43   SING  N  N  63  
UMN  C9   H49   SING  N  N  64  
UMN  N12  H51   SING  N  N  65  
UMN  C17  H54   SING  N  N  66  
UMN  C17  H55   SING  N  N  67  
UMN  C20  H57   SING  N  N  68  
UMN  N29  H59   SING  N  N  69  
UMN  C30  H60   SING  N  N  70  
UMN  C32  H63   SING  N  N  71  
UMN  C32  H64   SING  N  N  72  
UMN  C34  H66   SING  N  N  73  
UMN  C34  H65   SING  N  N  74  
#   #
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
UMN  InChI             InChI                 1.03   "InChI=1S/C29H30ClN5O4/c30-24-14-31-28(32-21-8-11-39-12-9-21)33-26(24)19-5-6-20-15-35(27(38)22(20)13-19)16-25(37)34-29(17-36)10-7-18-3-1-2-4-23(18)29/h1-6,13-14,21,36H,7-12,15-17H2,(H,34,37)(H,31,32,33)/t29-/m1/s1"  
UMN  InChIKey          InChI                 1.03   ANSUETKROJEMSJ-GDLZYMKVSA-N  
UMN  SMILES_CANONICAL  CACTVS                3.385  "OC[C@@]1(CCc2ccccc12)NC(=O)CN3Cc4ccc(cc4C3=O)c5nc(NC6CCOCC6)ncc5Cl"  
UMN  SMILES            CACTVS                3.385  "OC[C]1(CCc2ccccc12)NC(=O)CN3Cc4ccc(cc4C3=O)c5nc(NC6CCOCC6)ncc5Cl"  
UMN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CC[C@]2(CO)NC(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl"  
UMN  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CCC2(CO)NC(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          UMN
_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       "2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(hydroxymethyl)-2,3-dihydroinden-1-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
UMN  "Create component"  2021-03-02  PDBE  
UMN  "Initial release"   2021-10-06  RCSB  
##
