data_UOH
#

_chem_comp.id                                   UOH
_chem_comp.name                                 "(2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H26 Cl F N8 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-03
_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                       580.998
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UOH
_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       7NR5
_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
UOH  C1   C1   C   0  1  N  N  N  -3.148  13.152  47.872   -9.526   4.476   0.854  C1    UOH   1  
UOH  C3   C2   C   0  1  Y  N  N  -1.800  11.230  48.386   -8.064   2.605   0.744  C3    UOH   2  
UOH  C5   C3   C   0  1  Y  N  N  -1.745  10.245  50.539   -8.610   0.854  -0.801  C5    UOH   3  
UOH  C7   C4   C   0  1  Y  N  N  -1.014   9.178  50.077   -7.482   0.155  -0.405  C7    UOH   4  
UOH  C8   C5   C   0  1  Y  N  N  -0.649   9.128  48.736   -6.641   0.684   0.555  C8    UOH   5  
UOH  C10  C6   C   0  1  N  N  S   0.136   7.949  48.177   -5.414  -0.079   0.984  C10   UOH   6  
UOH  C11  C7   C   0  1  N  N  N  -0.788   6.736  48.044   -5.814  -1.164   1.987  C11   UOH   7  
UOH  C14  C8   C   0  1  N  N  N   2.041   8.431  46.646   -3.476  -0.994  -0.175  C14   UOH   8  
UOH  C16  C9   C   0  1  N  N  R   2.387   8.705  45.179   -2.836  -1.634  -1.380  C16   UOH   9  
UOH  N18  N1   N   0  1  N  N  N   3.834   8.704  45.001   -1.410  -1.849  -1.119  N18   UOH  10  
UOH  C19  C10  C   0  1  N  N  N   4.639   9.920  45.034   -0.727  -3.147  -1.125  C19   UOH  11  
UOH  C21  C11  C   0  1  Y  N  N   7.232  10.030  44.778    1.829  -3.669  -0.675  C21   UOH  12  
UOH  C22  C12  C   0  1  Y  N  N   8.406   9.307  44.657    3.060  -3.113  -0.380  C22   UOH  13  
UOH  C23  C13  C   0  1  Y  N  N   8.389   7.913  44.619    3.182  -1.733  -0.215  C23   UOH  14  
UOH  C24  C14  C   0  1  Y  N  N   7.152   7.258  44.720    2.064  -0.915  -0.345  C24   UOH  15  
UOH  C25  C15  C   0  1  Y  N  N   5.992   7.993  44.864    0.825  -1.479  -0.643  C25   UOH  16  
UOH  C26  C16  C   0  1  N  N  N   4.577   7.565  44.993   -0.513  -0.888  -0.841  C26   UOH  17  
UOH  C28  C17  C   0  1  Y  N  N   9.673   7.175  44.472    4.503  -1.138   0.101  C28   UOH  18  
UOH  C36  C18  C   0  1  N  N  N  14.280  11.720  40.597   10.184   4.898  -0.461  C36   UOH  19  
UOH  C39  C19  C   0  1  Y  N  N  11.251   5.399  44.852    6.635  -1.226   1.180  C39   UOH  20  
UOH  C40  C20  C   0  1  Y  N  N   9.997   5.956  45.055    5.413  -1.821   0.913  C40   UOH  21  
UOH  O2   O1   O   0  1  N  N  N  -2.158  12.198  47.480   -8.347   3.808   1.309  O2    UOH  22  
UOH  C4   C21  C   0  1  Y  N  N  -2.153  11.268  49.728   -8.902   2.079  -0.228  C4    UOH  23  
UOH  F6   F1   F   0  1  N  N  N  -2.064  10.295  51.864   -9.426   0.340  -1.748  F6    UOH  24  
UOH  C9   C22  C   0  1  Y  N  N  -1.069  10.155  47.897   -6.932   1.904   1.134  C9    UOH  25  
UOH  O12  O2   O   0  1  N  N  N  -1.882   7.033  47.184   -6.828  -1.992   1.414  O12   UOH  26  
UOH  N13  N2   N   0  1  N  N  N   0.737   8.229  46.874   -4.792  -0.702  -0.187  N13   UOH  27  
UOH  O15  O3   O   0  1  N  N  N   2.915   8.404  47.522   -2.808  -0.742   0.805  O15   UOH  28  
UOH  C17  C23  C   0  1  N  N  N   1.737   9.993  44.664   -3.000  -0.717  -2.593  C17   UOH  29  
UOH  C20  C24  C   0  1  Y  N  N   6.027   9.375  44.883    0.720  -2.864  -0.806  C20   UOH  30  
UOH  O27  O4   O   0  1  N  N  N   4.120   6.427  45.078   -0.765   0.299  -0.768  O27   UOH  31  
UOH  N29  N3   N   0  1  Y  N  N  10.594   7.800  43.730    4.843   0.052  -0.389  N29   UOH  32  
UOH  C30  C25  C   0  1  Y  N  N  11.798   7.184  43.574    6.022   0.585  -0.109  C30   UOH  33  
UOH  N31  N4   N   0  1  N  N  N  12.741   7.837  42.843    6.344   1.825  -0.636  N31   UOH  34  
UOH  C32  C26  C   0  1  Y  N  N  12.693   9.028  42.137    7.587   2.406  -0.351  C32   UOH  35  
UOH  C33  C27  C   0  1  Y  N  N  11.604   9.731  41.687    8.602   1.862   0.443  C33   UOH  36  
UOH  N34  N5   N   0  1  Y  N  N  12.040  10.806  41.047    9.603   2.706   0.464  N34   UOH  37  
UOH  N35  N6   N   0  1  Y  N  N  13.380  10.715  41.152    9.314   3.740  -0.246  N35   UOH  38  
UOH  N37  N7   N   0  1  Y  N  N  13.826   9.650  41.817    8.031   3.570  -0.783  N37   UOH  39  
UOH  N38  N8   N   0  1  Y  N  N  12.163   6.001  44.109    6.902  -0.037   0.662  N38   UOH  40  
UOH  CL1  CL1  CL  0  0  N  N  N   8.864   5.116  46.051    5.021  -3.379   1.572  CL41  UOH  41  
UOH  H45  H1   H   0  1  N  N  N  -3.326  13.857  47.046  -10.396   3.849   1.047  H45   UOH  42  
UOH  H44  H2   H   0  1  N  N  N  -4.084  12.629  48.116   -9.635   5.422   1.385  H44   UOH  43  
UOH  H46  H3   H   0  1  N  N  N  -2.795  13.704  48.756   -9.446   4.667  -0.216  H46   UOH  44  
UOH  H48  H4   H   0  1  N  N  N  -0.725   8.384  50.750   -7.256  -0.802  -0.853  H48   UOH  45  
UOH  H42  H5   H   0  1  N  N  N   0.933   7.696  48.892   -4.706   0.604   1.452  H42   UOH  46  
UOH  H50  H6   H   0  1  N  N  N  -1.173   6.464  49.038   -4.943  -1.773   2.229  H50   UOH  47  
UOH  H51  H7   H   0  1  N  N  N  -0.219   5.892  47.627   -6.195  -0.697   2.895  H51   UOH  48  
UOH  H43  H8   H   0  1  N  N  N   1.972   7.875  44.589   -3.317  -2.592  -1.581  H43   UOH  49  
UOH  H57  H9   H   0  1  N  N  N   4.520  10.453  45.989   -1.157  -3.800  -0.367  H57   UOH  50  
UOH  H58  H10  H   0  1  N  N  N   4.381  10.594  44.203   -0.810  -3.609  -2.109  H58   UOH  51  
UOH  H59  H11  H   0  1  N  N  N   7.262  11.110  44.790    1.737  -4.738  -0.802  H59   UOH  52  
UOH  H60  H12  H   0  1  N  N  N   9.349   9.830  44.591    3.928  -3.747  -0.278  H60   UOH  53  
UOH  H61  H13  H   0  1  N  N  N   7.107   6.179  44.685    2.157   0.154  -0.217  H61   UOH  54  
UOH  H65  H14  H   0  1  N  N  N  13.691  12.511  40.110   10.803   4.730  -1.342  H65   UOH  55  
UOH  H64  H15  H   0  1  N  N  N  14.884  12.158  41.405    9.573   5.789  -0.610  H64   UOH  56  
UOH  H66  H16  H   0  1  N  N  N  14.944  11.249  39.857   10.824   5.039   0.411  H66   UOH  57  
UOH  H67  H17  H   0  1  N  N  N  11.488   4.451  45.312    7.361  -1.725   1.804  H67   UOH  58  
UOH  H47  H18  H   0  1  N  N  N  -2.736  12.087  50.123   -9.781   2.625  -0.536  H47   UOH  59  
UOH  H49  H19  H   0  1  N  N  N  -0.822  10.116  46.846   -6.278   2.313   1.890  H49   UOH  60  
UOH  H52  H20  H   0  1  N  N  N  -2.445   6.271  47.112   -7.130  -2.703   1.995  H52   UOH  61  
UOH  H53  H21  H   0  1  N  N  N   0.122   8.273  46.086   -5.327  -0.904  -0.970  H53   UOH  62  
UOH  H54  H22  H   0  1  N  N  N   0.649   9.944  44.821   -2.520   0.241  -2.392  H54   UOH  63  
UOH  H56  H23  H   0  1  N  N  N   2.147  10.855  45.211   -2.537  -1.180  -3.464  H56   UOH  64  
UOH  H55  H24  H   0  1  N  N  N   1.948  10.106  43.590   -4.061  -0.557  -2.787  H55   UOH  65  
UOH  H62  H25  H   0  1  N  N  N  13.627   7.375  42.809    5.709   2.292  -1.201  H62   UOH  66  
UOH  H63  H26  H   0  1  N  N  N  10.570   9.455  41.830    8.567   0.909   0.951  H63   UOH  67  
#   #
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
UOH  C36  N35  SING  N  N   1  
UOH  N34  N35  SING  Y  N   2  
UOH  N34  C33  DOUB  Y  N   3  
UOH  N35  N37  SING  Y  N   4  
UOH  C33  C32  SING  Y  N   5  
UOH  N37  C32  DOUB  Y  N   6  
UOH  C32  N31  SING  N  N   7  
UOH  N31  C30  SING  N  N   8  
UOH  C30  N29  DOUB  Y  N   9  
UOH  C30  N38  SING  Y  N  10  
UOH  N29  C28  SING  Y  N  11  
UOH  N38  C39  DOUB  Y  N  12  
UOH  C28  C23  SING  N  N  13  
UOH  C28  C40  DOUB  Y  N  14  
UOH  C23  C22  DOUB  Y  N  15  
UOH  C23  C24  SING  Y  N  16  
UOH  C22  C21  SING  Y  N  17  
UOH  C17  C16  SING  N  N  18  
UOH  C24  C25  DOUB  Y  N  19  
UOH  C21  C20  DOUB  Y  N  20  
UOH  C39  C40  SING  Y  N  21  
UOH  C25  C20  SING  Y  N  22  
UOH  C25  C26  SING  N  N  23  
UOH  C20  C19  SING  N  N  24  
UOH  C26  N18  SING  N  N  25  
UOH  C26  O27  DOUB  N  N  26  
UOH  N18  C19  SING  N  N  27  
UOH  N18  C16  SING  N  N  28  
UOH  C40  CL1  SING  N  N  29  
UOH  C16  C14  SING  N  N  30  
UOH  C14  N13  SING  N  N  31  
UOH  C14  O15  DOUB  N  N  32  
UOH  N13  C10  SING  N  N  33  
UOH  O12  C11  SING  N  N  34  
UOH  O2   C1   SING  N  N  35  
UOH  O2   C3   SING  N  N  36  
UOH  C9   C3   DOUB  Y  N  37  
UOH  C9   C8   SING  Y  N  38  
UOH  C11  C10  SING  N  N  39  
UOH  C10  C8   SING  N  N  40  
UOH  C3   C4   SING  Y  N  41  
UOH  C8   C7   DOUB  Y  N  42  
UOH  C4   C5   DOUB  Y  N  43  
UOH  C7   C5   SING  Y  N  44  
UOH  C5   F6   SING  N  N  45  
UOH  C1   H45  SING  N  N  46  
UOH  C1   H44  SING  N  N  47  
UOH  C1   H46  SING  N  N  48  
UOH  C7   H48  SING  N  N  49  
UOH  C10  H42  SING  N  N  50  
UOH  C11  H50  SING  N  N  51  
UOH  C11  H51  SING  N  N  52  
UOH  C16  H43  SING  N  N  53  
UOH  C19  H57  SING  N  N  54  
UOH  C19  H58  SING  N  N  55  
UOH  C21  H59  SING  N  N  56  
UOH  C22  H60  SING  N  N  57  
UOH  C24  H61  SING  N  N  58  
UOH  C36  H65  SING  N  N  59  
UOH  C36  H64  SING  N  N  60  
UOH  C36  H66  SING  N  N  61  
UOH  C39  H67  SING  N  N  62  
UOH  C4   H47  SING  N  N  63  
UOH  C9   H49  SING  N  N  64  
UOH  O12  H52  SING  N  N  65  
UOH  N13  H53  SING  N  N  66  
UOH  C17  H54  SING  N  N  67  
UOH  C17  H56  SING  N  N  68  
UOH  C17  H55  SING  N  N  69  
UOH  N31  H62  SING  N  N  70  
UOH  C33  H63  SING  N  N  71  
#   #
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
UOH  InChI             InChI                 1.03   "InChI=1S/C27H26ClFN8O4/c1-14(25(39)32-22(13-38)17-6-18(29)9-19(7-17)41-3)37-12-16-5-4-15(8-20(16)26(37)40)24-21(28)10-30-27(34-24)33-23-11-31-36(2)35-23/h4-11,14,22,38H,12-13H2,1-3H3,(H,32,39)(H,30,33,34,35)/t14-,22-/m1/s1"  
UOH  InChIKey          InChI                 1.03   VXELOHCKXQHQRO-JLCFBVMHSA-N  
UOH  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(Nc5cnn(C)n5)ncc4Cl"  
UOH  SMILES            CACTVS                3.385  "COc1cc(F)cc(c1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3C2=O)c4nc(Nc5cnn(C)n5)ncc4Cl"  
UOH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](C(=O)N[C@H](CO)c1cc(cc(c1)F)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)Nc5cnn(n5)C)Cl"  
UOH  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(=O)NC(CO)c1cc(cc(c1)F)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)Nc5cnn(n5)C)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          UOH
_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~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UOH  "Create component"  2021-03-03  PDBE  
UOH  "Initial release"   2021-10-06  RCSB  
##
