data_O8J
#

_chem_comp.id                                   O8J
_chem_comp.name                                 "(3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H37 N3 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-18
_chem_comp.pdbx_modified_date                   2020-06-12
_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                       527.609
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O8J
_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       6PCQ
_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
O8J  C13   C1   C  0  1  N  N  N  253.903  260.845  248.950   5.265  -0.905  -0.191  C13   O8J   1  
O8J  C15   C2   C  0  1  N  N  N  252.914  259.911  248.420   5.556   0.534  -0.034  C15   O8J   2  
O8J  C17   C3   C  0  1  N  N  N  250.975  259.248  246.922   4.864   2.825   0.579  C17   O8J   3  
O8J  C20   C4   C  0  1  N  N  N  251.867  257.293  243.920   1.281   3.937   0.821  C20   O8J   4  
O8J  C21   C5   C  0  1  N  N  N  252.393  256.151  243.446   0.283   4.154  -0.031  C21   O8J   5  
O8J  C22   C6   C  0  1  N  N  R  252.912  255.916  242.035  -1.139   4.227   0.456  C22   O8J   6  
O8J  C24   C7   C  0  1  N  N  R  254.425  255.568  242.040  -2.008   3.307  -0.405  C24   O8J   7  
O8J  C26   C8   C  0  1  N  N  N  256.512  254.728  240.879  -0.274   3.106  -2.194  C26   O8J   8  
O8J  C02   C9   C  0  1  N  N  S  255.547  261.330  250.881   3.750  -2.842  -0.061  C02   O8J   9  
O8J  C03   C10  C  0  1  N  N  N  256.887  260.659  251.118   2.401  -3.173   0.578  C03   O8J  10  
O8J  C04   C11  C  0  1  N  N  N  257.769  260.590  249.894   1.447  -3.709  -0.454  C04   O8J  11  
O8J  C05   C12  C  0  1  N  N  N  258.785  259.460  249.848   0.481  -4.819  -0.128  C05   O8J  12  
O8J  C06   C13  C  0  1  Y  N  N  258.958  258.875  248.473  -0.905  -4.242   0.030  C06   O8J  13  
O8J  C08   C14  C  0  1  Y  N  N  258.665  258.377  246.466  -2.506  -2.900   0.574  C08   O8J  14  
O8J  C09   C15  C  0  1  Y  N  N  259.989  258.113  246.791  -3.048  -3.919  -0.133  C09   O8J  15  
O8J  C12   C16  C  0  1  N  N  N  254.561  260.504  250.077   4.052  -1.373   0.090  C12   O8J  16  
O8J  C14   C17  C  0  1  N  N  N  254.168  262.158  248.243   6.340  -1.840  -0.679  C14   O8J  17  
O8J  C16   C18  C  0  1  N  N  N  252.080  260.165  247.392   4.607   1.352   0.395  C16   O8J  18  
O8J  C19   C19  C  0  1  N  N  N  251.527  257.470  245.300   2.635   3.701   0.296  C19   O8J  19  
O8J  C23   C20  C  0  1  N  N  N  252.577  257.051  241.051  -1.647   5.665   0.342  C23   O8J  20  
O8J  C25   C21  C  0  1  N  N  N  255.026  255.055  240.716  -1.108   2.333  -1.170  C25   O8J  21  
O8J  C27   C22  C  0  1  N  N  N  254.317  253.814  240.168  -0.177   1.621  -0.187  C27   O8J  22  
O8J  C29   C23  C  0  1  N  N  N  255.602  256.935  243.619  -3.258   1.327  -0.001  C29   O8J  23  
O8J  C30   C24  C  0  1  N  N  R  255.992  258.378  243.796  -4.293   0.485   0.697  C30   O8J  24  
O8J  C31   C25  C  0  1  N  N  N  254.732  259.246  243.985  -5.682   0.815   0.128  C31   O8J  25  
O8J  C32   C26  C  0  1  N  N  N  255.215  260.470  244.698  -5.966  -0.292  -0.900  C32   O8J  26  
O8J  C33   C27  C  0  1  N  N  N  256.221  259.870  245.656  -4.904  -1.372  -0.668  C33   O8J  27  
O8J  C35   C28  C  0  1  N  N  N  258.042  258.151  245.189  -3.139  -1.679   1.073  C35   O8J  28  
O8J  N07   N1   N  0  1  Y  N  N  258.037  258.750  247.561  -1.168  -3.163   0.701  N07   O8J  29  
O8J  N18   N2   N  0  1  N  N  N  251.255  258.738  245.596   3.644   3.425   1.162  N18   O8J  30  
O8J  N34   N3   N  0  1  N  N  N  256.835  258.741  244.943  -4.031  -0.929   0.423  N34   O8J  31  
O8J  O01   O1   O  0  1  N  N  N  254.983  261.473  252.151   4.776  -3.605   0.577  O01   O8J  32  
O8J  O10   O2   O  0  1  Y  N  N  260.181  258.454  248.086  -2.042  -4.752  -0.461  O10   O8J  33  
O8J  O11   O3   O  0  1  N  N  N  257.662  261.401  248.976   1.455  -3.240  -1.567  O11   O8J  34  
O8J  O28   O4   O  0  1  N  N  N  255.132  256.744  242.391  -2.931   2.554   0.425  O28   O8J  35  
O8J  O36   O5   O  0  1  N  N  N  258.597  257.413  244.372  -2.821  -1.312   2.188  O36   O8J  36  
O8J  O37   O6   O  0  1  N  N  N  255.642  256.092  244.514  -2.704   0.881  -0.978  O37   O8J  37  
O8J  O38   O7   O  0  1  N  N  N  251.536  256.568  246.134   2.849   3.752  -0.900  O38   O8J  38  
O8J  H151  H2   H  0  0  N  N  N  252.845  258.940  248.888   6.542   0.907  -0.271  H151  O8J  39  
O8J  H171  H3   H  0  0  N  N  N  250.028  259.807  246.900   5.707   2.971   1.255  H171  O8J  40  
O8J  H172  H4   H  0  0  N  N  N  250.886  258.403  247.621   5.079   3.286  -0.385  H172  O8J  41  
O8J  H201  H5   H  0  0  N  N  N  251.694  258.109  243.234   1.109   3.921   1.885  H201  O8J  42  
O8J  H211  H6   H  0  0  N  N  N  252.453  255.320  244.133   0.493   4.220  -1.090  H211  O8J  43  
O8J  H221  H7   H  0  0  N  N  N  252.395  255.021  241.659  -1.185   3.904   1.496  H221  O8J  44  
O8J  H241  H8   H  0  0  N  N  N  254.590  254.797  242.807  -2.573   3.908  -1.117  H241  O8J  45  
O8J  H261  H9   H  0  0  N  N  N  257.041  255.609  241.273   0.710   3.316  -1.776  H261  O8J  46  
O8J  H263  H10  H  0  0  N  N  N  256.628  253.888  241.579  -0.165   2.509  -3.099  H263  O8J  47  
O8J  H262  H11  H  0  0  N  N  N  256.936  254.452  239.902  -0.774   4.044  -2.435  H262  O8J  48  
O8J  H021  H12  H  0  0  N  N  N  255.700  262.305  250.395   3.720  -3.098  -1.120  H021  O8J  49  
O8J  H032  H13  H  0  0  N  N  N  256.702  259.633  251.468   2.546  -3.921   1.358  H032  O8J  50  
O8J  H031  H14  H  0  0  N  N  N  257.422  261.222  251.897   1.980  -2.270   1.020  H031  O8J  51  
O8J  H052  H15  H  0  0  N  N  N  258.452  258.662  250.528   0.480  -5.550  -0.936  H052  O8J  52  
O8J  H051  H16  H  0  0  N  N  N  259.756  259.849  250.187   0.782  -5.303   0.801  H051  O8J  53  
O8J  H091  H17  H  0  0  N  N  N  260.736  257.706  246.125  -4.091  -4.040  -0.387  H091  O8J  54  
O8J  H121  H18  H  0  0  N  N  N  254.359  259.513  250.457   3.280  -0.693   0.416  H121  O8J  55  
O8J  H142  H20  H  0  0  N  N  N  254.940  262.720  248.790   5.893  -2.610  -1.309  H142  O8J  56  
O8J  H141  H21  H  0  0  N  N  N  254.516  261.959  247.219   7.075  -1.280  -1.257  H141  O8J  57  
O8J  H143  H22  H  0  0  N  N  N  253.241  262.749  248.207   6.829  -2.308   0.175  H143  O8J  58  
O8J  H161  H23  H  0  0  N  N  N  252.212  261.097  246.863   3.622   0.956   0.618  H161  O8J  59  
O8J  H233  H24  H  0  0  N  N  N  251.497  257.259  241.085  -2.680   5.714   0.687  H233  O8J  60  
O8J  H232  H25  H  0  0  N  N  N  253.134  257.957  241.333  -1.028   6.319   0.956  H232  O8J  61  
O8J  H231  H26  H  0  0  N  N  N  252.860  256.748  240.032  -1.595   5.987  -0.698  H231  O8J  62  
O8J  H251  H27  H  0  0  N  N  N  254.934  255.858  239.969  -1.725   1.597  -1.685  H251  O8J  63  
O8J  H273  H28  H  0  0  N  N  N  253.245  254.028  240.043  -0.679   0.742   0.218  H273  O8J  64  
O8J  H271  H29  H  0  0  N  N  N  254.752  253.543  239.195   0.732   1.314  -0.705  H271  O8J  65  
O8J  H272  H30  H  0  0  N  N  N  254.444  252.978  240.872   0.080   2.299   0.627  H272  O8J  66  
O8J  H301  H32  H  0  0  N  N  N  256.492  258.712  242.875  -4.268   0.665   1.770  H301  O8J  67  
O8J  H312  H33  H  0  0  N  N  N  254.295  259.512  243.011  -6.430   0.797   0.920  H312  O8J  68  
O8J  H311  H34  H  0  0  N  N  N  253.983  258.715  244.591  -5.669   1.790  -0.361  H311  O8J  69  
O8J  H322  H35  H  0  0  N  N  N  255.691  261.180  244.005  -6.962  -0.706  -0.740  H322  O8J  70  
O8J  H321  H36  H  0  0  N  N  N  254.397  260.974  245.234  -5.882   0.104  -1.912  H321  O8J  71  
O8J  H331  H37  H  0  0  N  N  N  256.985  260.614  245.923  -5.387  -2.310  -0.395  H331  O8J  72  
O8J  H332  H38  H  0  0  N  N  N  255.717  259.518  246.568  -4.316  -1.511  -1.576  H332  O8J  73  
O8J  H181  H39  H  0  0  N  N  N  251.243  259.393  244.840   3.568   3.611   2.112  H181  O8J  74  
O8J  H011  H40  H  0  0  N  N  N  255.564  261.986  252.700   4.627  -4.560   0.558  H011  O8J  75  
#   #
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
O8J  C27  C25   SING  N  N   1  
O8J  C25  C26   SING  N  N   2  
O8J  C25  C24   SING  N  N   3  
O8J  C23  C22   SING  N  N   4  
O8J  C22  C24   SING  N  N   5  
O8J  C22  C21   SING  N  N   6  
O8J  C24  O28   SING  N  N   7  
O8J  O28  C29   SING  N  N   8  
O8J  C21  C20   DOUB  N  E   9  
O8J  C29  C30   SING  N  N  10  
O8J  C29  O37   DOUB  N  N  11  
O8J  C30  C31   SING  N  N  12  
O8J  C30  N34   SING  N  N  13  
O8J  C20  C19   SING  N  N  14  
O8J  C31  C32   SING  N  N  15  
O8J  O36  C35   DOUB  N  N  16  
O8J  C32  C33   SING  N  N  17  
O8J  N34  C35   SING  N  N  18  
O8J  N34  C33   SING  N  N  19  
O8J  C35  C08   SING  N  N  20  
O8J  C19  N18   SING  N  N  21  
O8J  C19  O38   DOUB  N  N  22  
O8J  N18  C17   SING  N  N  23  
O8J  C08  C09   DOUB  Y  N  24  
O8J  C08  N07   SING  Y  N  25  
O8J  C09  O10   SING  Y  N  26  
O8J  C17  C16   SING  N  N  27  
O8J  C16  C15   DOUB  N  E  28  
O8J  N07  C06   DOUB  Y  N  29  
O8J  O10  C06   SING  Y  N  30  
O8J  C14  C13   SING  N  N  31  
O8J  C15  C13   SING  N  N  32  
O8J  C06  C05   SING  N  N  33  
O8J  C13  C12   DOUB  N  E  34  
O8J  O11  C04   DOUB  N  N  35  
O8J  C05  C04   SING  N  N  36  
O8J  C04  C03   SING  N  N  37  
O8J  C12  C02   SING  N  N  38  
O8J  C02  C03   SING  N  N  39  
O8J  C02  O01   SING  N  N  40  
O8J  C15  H151  SING  N  N  41  
O8J  C17  H171  SING  N  N  42  
O8J  C17  H172  SING  N  N  43  
O8J  C20  H201  SING  N  N  44  
O8J  C21  H211  SING  N  N  45  
O8J  C22  H221  SING  N  N  46  
O8J  C24  H241  SING  N  N  47  
O8J  C26  H261  SING  N  N  48  
O8J  C26  H263  SING  N  N  49  
O8J  C26  H262  SING  N  N  50  
O8J  C02  H021  SING  N  N  51  
O8J  C03  H032  SING  N  N  52  
O8J  C03  H031  SING  N  N  53  
O8J  C05  H052  SING  N  N  54  
O8J  C05  H051  SING  N  N  55  
O8J  C09  H091  SING  N  N  56  
O8J  C12  H121  SING  N  N  57  
O8J  C14  H142  SING  N  N  58  
O8J  C14  H141  SING  N  N  59  
O8J  C14  H143  SING  N  N  60  
O8J  C16  H161  SING  N  N  61  
O8J  C23  H233  SING  N  N  62  
O8J  C23  H232  SING  N  N  63  
O8J  C23  H231  SING  N  N  64  
O8J  C25  H251  SING  N  N  65  
O8J  C27  H273  SING  N  N  66  
O8J  C27  H271  SING  N  N  67  
O8J  C27  H272  SING  N  N  68  
O8J  C30  H301  SING  N  N  69  
O8J  C31  H312  SING  N  N  70  
O8J  C31  H311  SING  N  N  71  
O8J  C32  H322  SING  N  N  72  
O8J  C32  H321  SING  N  N  73  
O8J  C33  H331  SING  N  N  74  
O8J  C33  H332  SING  N  N  75  
O8J  N18  H181  SING  N  N  76  
O8J  O01  H011  SING  N  N  77  
#   #
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
O8J  SMILES            ACDLabs               12.01  "C2(=CC(CC(Cc1nc(co1)C(N3C(C(=O)OC(C(C=CC(NCC=C2)=O)C)C(C)C)CCC3)=O)=O)O)C"  
O8J  InChI             InChI                 1.03   "InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-20,23,26,32H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,23-,26-/m1/s1"  
O8J  InChIKey          InChI                 1.03   JOOMGSFOCRDAHL-WPZKFCHQSA-N  
O8J  SMILES_CANONICAL  CACTVS                3.385  "CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1C)n3"  
O8J  SMILES            CACTVS                3.385  "CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n3"  
O8J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)O)/C"  
O8J  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=O)OC1C(C)C)O)C"  
#   #
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
O8J  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone"  
O8J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(7~{R},10~{R},11~{R},12~{E},17~{E},19~{E},21~{S})-11,19-dimethyl-21-oxidanyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O8J  "Create component"    2019-06-18  RCSB  
O8J  "Other modification"  2019-06-18  RCSB  
O8J  "Initial release"     2020-06-17  RCSB  
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