data_UOG
#

_chem_comp.id                                   UOG
_chem_comp.name                                 "(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H39 N5 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-26
_chem_comp.pdbx_modified_date                   2020-06-19
_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                       549.661
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UOG
_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       6X4P
_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
UOG  C10  C1   C  0  1  N  N  N   3.177  14.019  -4.021   4.176   0.690  -0.117  C10  UOG   1  
UOG  C12  C2   C  0  1  N  N  R   5.057  14.666  -2.464   3.437   2.969  -0.554  C12  UOG   2  
UOG  C13  C3   C  0  1  N  N  N  -1.085  15.540  -4.883   1.907  -3.335  -0.538  C13  UOG   3  
UOG  C14  C4   C  0  1  N  N  S  -0.459  16.851  -4.415   0.972  -4.227   0.236  C14  UOG   4  
UOG  C01  C5   C  0  1  Y  N  N   6.370  16.296  -3.945   2.084   5.101  -0.581  C01  UOG   5  
UOG  C02  C6   C  0  1  Y  N  N   5.253  15.996  -3.168   2.129   3.718  -0.465  C02  UOG   6  
UOG  C04  C7   C  0  1  N  N  N   1.383  12.227  -4.465   5.113  -1.219   1.216  C04  UOG   7  
UOG  C05  C8   C  0  1  N  N  N  -0.151  12.094  -4.597   5.027  -2.743   1.323  C05  UOG   8  
UOG  C06  C9   C  0  1  N  N  N  -0.701  13.143  -5.573   3.579  -3.223   1.263  C06  UOG   9  
UOG  C09  C10  C  0  1  N  N  S   1.697  13.677  -4.053   3.894  -0.662   0.490  C09  UOG  10  
UOG  C17  C11  C  0  1  N  N  N  -0.947  18.607  -6.051  -1.175  -3.146   0.550  C17  UOG  11  
UOG  C18  C12  C  0  1  N  N  S  -1.842  19.807  -6.336  -2.580  -2.825   0.112  C18  UOG  12  
UOG  C20  C13  C  0  1  N  N  N  -2.461  19.849  -7.725  -2.665  -2.912  -1.413  C20  UOG  13  
UOG  C21  C14  C  0  1  N  N  N  -3.119  21.219  -7.950  -4.115  -3.167  -1.829  C21  UOG  14  
UOG  C22  C15  C  0  1  N  N  N  -3.480  18.703  -7.846  -2.182  -1.597  -2.027  C22  UOG  15  
UOG  C24  C16  C  0  1  N  N  N   1.908  20.980  -4.216  -3.701   2.575   0.532  C24  UOG  16  
UOG  C25  C17  C  0  1  N  N  N  -0.770  21.626  -5.077  -4.212  -1.092   0.289  C25  UOG  17  
UOG  C27  C18  C  0  1  N  N  N  -0.383  16.863  -2.880   1.326  -5.694  -0.018  C27  UOG  18  
UOG  C29  C19  C  0  1  N  N  N   5.246  14.711  -0.971   4.534   3.746   0.176  C29  UOG  19  
UOG  C30  C20  C  0  1  N  N  N   1.554  21.785  -5.241  -3.523   1.260   0.466  C30  UOG  20  
UOG  C31  C21  C  0  1  Y  N  N   6.432  17.531  -4.589   0.888   5.755  -0.444  C31  UOG  21  
UOG  C32  C22  C  0  1  Y  N  N   5.329  18.396  -4.531  -0.269   4.997  -0.187  C32  UOG  22  
UOG  C33  C23  C  0  1  Y  N  N   4.218  18.020  -3.753  -0.150   3.585  -0.117  C33  UOG  23  
UOG  C34  C24  C  0  1  Y  N  N   3.111  18.872  -3.643  -1.292   2.809   0.118  C34  UOG  24  
UOG  C35  C25  C  0  1  Y  N  N   3.081  20.099  -4.325  -2.518   3.432   0.291  C35  UOG  25  
UOG  C36  C26  C  0  1  Y  N  N   4.176  20.447  -5.114  -2.625   4.830   0.237  C36  UOG  26  
UOG  C37  C27  C  0  1  Y  N  N   5.289  19.621  -5.219  -1.526   5.598  -0.002  C37  UOG  27  
UOG  C38  C28  C  0  1  N  N  N   0.337  22.681  -5.228  -4.655   0.296   0.691  C38  UOG  28  
UOG  C39  C29  C  0  1  N  N  N   0.199  23.391  -6.592  -5.858   0.714  -0.157  C39  UOG  29  
UOG  C40  C30  C  0  1  N  N  N   0.271  23.626  -4.017  -5.044   0.301   2.170  C40  UOG  30  
UOG  N03  N1   N  0  1  Y  N  N   4.215  16.880  -3.049   1.044   3.004  -0.259  N03  UOG  31  
UOG  N07  N2   N  0  1  N  N  R  -0.269  14.490  -5.137   2.967  -2.750   0.019  N07  UOG  32  
UOG  N08  N3   N  0  1  N  N  N   1.139  14.641  -5.039   3.479  -1.601  -0.568  N08  UOG  33  
UOG  N11  N4   N  0  1  N  N  N   3.664  14.222  -2.740   3.233   1.657   0.093  N11  UOG  34  
UOG  N16  N5   N  0  1  N  N  N  -1.236  17.981  -4.891  -0.406  -3.954  -0.235  N16  UOG  35  
UOG  O15  O1   O  0  1  N  N  N  -2.304  15.392  -4.976   1.685  -3.141  -1.714  O15  UOG  36  
UOG  O19  O2   O  0  1  N  N  N   0.000  18.295  -6.761  -0.734  -2.694   1.585  O19  UOG  37  
UOG  O23  O3   O  0  1  N  N  N  -0.885  20.915  -6.254  -2.954  -1.488   0.536  O23  UOG  38  
UOG  O26  O4   O  0  1  N  N  N  -1.421  21.470  -4.042  -4.988  -1.843  -0.252  O26  UOG  39  
UOG  O28  O5   O  0  1  N  N  N   3.833  14.190  -5.038   5.187   0.908  -0.751  O28  UOG  40  
UOG  H1   H1   H  0  1  N  N  N   5.759  13.934  -2.890   3.715   2.828  -1.599  H1   UOG  41  
UOG  H2   H2   H  0  1  N  N  N   0.564  16.913  -4.814   1.049  -4.008   1.301  H2   UOG  42  
UOG  H3   H3   H  0  1  N  N  N   7.175  15.583  -4.047   2.987   5.658  -0.779  H3   UOG  43  
UOG  H4   H4   H  0  1  N  N  N   1.754  11.531  -3.698   5.161  -0.790   2.217  H4   UOG  44  
UOG  H5   H5   H  0  1  N  N  N   1.862  12.000  -5.429   6.014  -0.948   0.666  H5   UOG  45  
UOG  H6   H6   H  0  1  N  N  N  -0.613  12.241  -3.610   5.585  -3.190   0.501  H6   UOG  46  
UOG  H7   H7   H  0  1  N  N  N  -0.396  11.089  -4.970   5.468  -3.060   2.268  H7   UOG  47  
UOG  H8   H8   H  0  1  N  N  N  -1.800  13.095  -5.583   3.556  -4.313   1.289  H8   UOG  48  
UOG  H9   H9   H  0  1  N  N  N  -0.316  12.943  -6.584   3.028  -2.825   2.115  H9   UOG  49  
UOG  H10  H10  H  0  1  N  N  N   1.260  13.869  -3.062   3.069  -0.564   1.205  H10  UOG  50  
UOG  H11  H11  H  0  1  N  N  N  -2.622  19.896  -5.565  -3.267  -3.547   0.552  H11  UOG  51  
UOG  H12  H12  H  0  1  N  N  N  -1.671  19.705  -8.477  -2.036  -3.730  -1.766  H12  UOG  52  
UOG  H13  H13  H  0  1  N  N  N  -2.361  22.010  -7.856  -4.622  -2.215  -1.984  H13  UOG  53  
UOG  H14  H14  H  0  1  N  N  N  -3.561  21.253  -8.957  -4.131  -3.742  -2.755  H14  UOG  54  
UOG  H15  H15  H  0  1  N  N  N  -3.907  21.375  -7.199  -4.625  -3.727  -1.045  H15  UOG  55  
UOG  H16  H16  H  0  1  N  N  N  -2.973  17.741  -7.679  -1.149  -1.415  -1.731  H16  UOG  56  
UOG  H17  H17  H  0  1  N  N  N  -4.271  18.835  -7.094  -2.243  -1.659  -3.114  H17  UOG  57  
UOG  H18  H18  H  0  1  N  N  N  -3.925  18.713  -8.852  -2.810  -0.779  -1.675  H18  UOG  58  
UOG  H19  H19  H  0  1  N  N  N   1.324  20.983  -3.307  -4.658   3.009   0.746  H19  UOG  59  
UOG  H20  H20  H  0  1  N  N  N   0.208  16.002  -2.535   2.351  -5.881   0.302  H20  UOG  60  
UOG  H21  H21  H  0  1  N  N  N   0.096  17.795  -2.544   0.647  -6.334   0.544  H21  UOG  61  
UOG  H22  H22  H  0  1  N  N  N  -1.399  16.801  -2.462   1.232  -5.911  -1.082  H22  UOG  62  
UOG  H23  H23  H  0  1  N  N  N   5.085  13.708  -0.550   4.249   3.882   1.219  H23  UOG  63  
UOG  H24  H24  H  0  1  N  N  N   6.268  15.045  -0.741   5.470   3.189   0.125  H24  UOG  64  
UOG  H25  H25  H  0  1  N  N  N   4.523  15.413  -0.531   4.665   4.720  -0.296  H25  UOG  65  
UOG  H26  H26  H  0  1  N  N  N   2.178  21.789  -6.123  -2.534   0.880   0.236  H26  UOG  66  
UOG  H27  H27  H  0  1  N  N  N   7.322  17.820  -5.128   0.835   6.830  -0.532  H27  UOG  67  
UOG  H28  H28  H  0  1  N  N  N   2.272  18.582  -3.027  -1.218   1.733   0.164  H28  UOG  68  
UOG  H29  H29  H  0  1  N  N  N   4.159  21.381  -5.657  -3.585   5.300   0.386  H29  UOG  69  
UOG  H30  H30  H  0  1  N  N  N   6.126  19.922  -5.832  -1.621   6.673  -0.050  H30  UOG  70  
UOG  H31  H31  H  0  1  N  N  N  -0.688  24.042  -6.579  -5.579   0.708  -1.211  H31  UOG  71  
UOG  H32  H32  H  0  1  N  N  N   1.097  23.998  -6.782  -6.678   0.014   0.006  H32  UOG  72  
UOG  H33  H33  H  0  1  N  N  N   0.090  22.639  -7.387  -6.173   1.717   0.129  H33  UOG  73  
UOG  H34  H34  H  0  1  N  N  N   0.377  23.043  -3.090  -5.359   1.303   2.460  H34  UOG  74  
UOG  H35  H35  H  0  1  N  N  N   1.086  24.362  -4.082  -5.865  -0.399   2.332  H35  UOG  75  
UOG  H36  H36  H  0  1  N  N  N  -0.697  24.149  -4.013  -4.187   0.000   2.772  H36  UOG  76  
UOG  H37  H37  H  0  1  N  N  N   1.551  14.472  -5.934   4.251  -1.821  -1.180  H37  UOG  77  
UOG  H38  H38  H  0  1  N  N  N   3.051  14.063  -1.966   2.456   1.488   0.648  H38  UOG  78  
UOG  H39  H39  H  0  1  N  N  N  -2.008  18.305  -4.344  -0.745  -4.331  -1.062  H39  UOG  79  
#   #
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
UOG  C21  C20  SING  N  N   1  
UOG  C22  C20  SING  N  N   2  
UOG  C20  C18  SING  N  N   3  
UOG  O19  C17  DOUB  N  N   4  
UOG  C39  C38  SING  N  N   5  
UOG  C18  O23  SING  N  N   6  
UOG  C18  C17  SING  N  N   7  
UOG  O23  C25  SING  N  N   8  
UOG  C17  N16  SING  N  N   9  
UOG  C06  N07  SING  N  N  10  
UOG  C06  C05  SING  N  N  11  
UOG  C30  C38  SING  N  N  12  
UOG  C30  C24  DOUB  N  E  13  
UOG  C38  C25  SING  N  N  14  
UOG  C38  C40  SING  N  N  15  
UOG  C37  C36  DOUB  Y  N  16  
UOG  C37  C32  SING  Y  N  17  
UOG  N07  N08  SING  N  N  18  
UOG  N07  C13  SING  N  N  19  
UOG  C36  C35  SING  Y  N  20  
UOG  C25  O26  DOUB  N  N  21  
UOG  N08  C09  SING  N  N  22  
UOG  O28  C10  DOUB  N  N  23  
UOG  O15  C13  DOUB  N  N  24  
UOG  N16  C14  SING  N  N  25  
UOG  C13  C14  SING  N  N  26  
UOG  C05  C04  SING  N  N  27  
UOG  C31  C32  DOUB  Y  N  28  
UOG  C31  C01  SING  Y  N  29  
UOG  C32  C33  SING  Y  N  30  
UOG  C04  C09  SING  N  N  31  
UOG  C14  C27  SING  N  N  32  
UOG  C35  C24  SING  N  N  33  
UOG  C35  C34  DOUB  Y  N  34  
UOG  C09  C10  SING  N  N  35  
UOG  C10  N11  SING  N  N  36  
UOG  C01  C02  DOUB  Y  N  37  
UOG  C33  C34  SING  Y  N  38  
UOG  C33  N03  DOUB  Y  N  39  
UOG  C02  N03  SING  Y  N  40  
UOG  C02  C12  SING  N  N  41  
UOG  N11  C12  SING  N  N  42  
UOG  C12  C29  SING  N  N  43  
UOG  C12  H1   SING  N  N  44  
UOG  C14  H2   SING  N  N  45  
UOG  C01  H3   SING  N  N  46  
UOG  C04  H4   SING  N  N  47  
UOG  C04  H5   SING  N  N  48  
UOG  C05  H6   SING  N  N  49  
UOG  C05  H7   SING  N  N  50  
UOG  C06  H8   SING  N  N  51  
UOG  C06  H9   SING  N  N  52  
UOG  C09  H10  SING  N  N  53  
UOG  C18  H11  SING  N  N  54  
UOG  C20  H12  SING  N  N  55  
UOG  C21  H13  SING  N  N  56  
UOG  C21  H14  SING  N  N  57  
UOG  C21  H15  SING  N  N  58  
UOG  C22  H16  SING  N  N  59  
UOG  C22  H17  SING  N  N  60  
UOG  C22  H18  SING  N  N  61  
UOG  C24  H19  SING  N  N  62  
UOG  C27  H20  SING  N  N  63  
UOG  C27  H21  SING  N  N  64  
UOG  C27  H22  SING  N  N  65  
UOG  C29  H23  SING  N  N  66  
UOG  C29  H24  SING  N  N  67  
UOG  C29  H25  SING  N  N  68  
UOG  C30  H26  SING  N  N  69  
UOG  C31  H27  SING  N  N  70  
UOG  C34  H28  SING  N  N  71  
UOG  C36  H29  SING  N  N  72  
UOG  C37  H30  SING  N  N  73  
UOG  C39  H31  SING  N  N  74  
UOG  C39  H32  SING  N  N  75  
UOG  C39  H33  SING  N  N  76  
UOG  C40  H34  SING  N  N  77  
UOG  C40  H35  SING  N  N  78  
UOG  C40  H36  SING  N  N  79  
UOG  N08  H37  SING  N  N  80  
UOG  N11  H38  SING  N  N  81  
UOG  N16  H39  SING  N  N  82  
#   #
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
UOG  SMILES            ACDLabs               12.01  "C1(NC(C)c4ccc3c(cc(C=CC(C(=O)OC(C(NC(C(N2CCCC1N2)=O)C)=O)C(C)C)(C)C)cc3)n4)=O"  
UOG  InChI             InChI                 1.03   "InChI=1S/C30H39N5O5/c1-17(2)25-27(37)32-19(4)28(38)35-15-7-8-23(34-35)26(36)31-18(3)22-12-11-21-10-9-20(16-24(21)33-22)13-14-30(5,6)29(39)40-25/h9-14,16-19,23,25,34H,7-8,15H2,1-6H3,(H,31,36)(H,32,37)/b14-13+/t18-,19+,23+,25+/m1/s1"  
UOG  InChIKey          InChI                 1.03   YVBYTKCYPFMUBG-FFZLYJDLSA-N  
UOG  SMILES_CANONICAL  CACTVS                3.385  "CC(C)[C@@H]1OC(=O)C(C)(C)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C)NC1=O"  
UOG  SMILES            CACTVS                3.385  "CC(C)[CH]1OC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)[CH](C)NC(=O)[CH]4CCC[N](N4)C(=O)[CH](C)NC1=O"  
UOG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)O[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)N1)C)C(C)C)(C)C"  
UOG  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1c2ccc3ccc(cc3n2)C=CC(C(=O)OC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)N1)C)C(C)C)(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          UOG
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (non-preferred name)"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UOG  "Create component"  2020-05-26  RCSB  
UOG  "Initial release"   2020-06-24  RCSB  
##
