data_80P
#

_chem_comp.id                                   80P
_chem_comp.name                                 "(4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H32 F3 N3 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        TP-6076
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-08-25
_chem_comp.pdbx_modified_date                   2022-01-28
_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                       579.565
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    80P
_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       7RY3
_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
80P  C01   C1   C  0  1  N  N  N  210.019  174.892  225.146   6.080   0.367  -1.928  C01   80P   1  
80P  C02   C2   C  0  1  N  N  N  209.750  176.325  224.644   6.827   0.104  -0.619  C02   80P   2  
80P  C04   C3   C  0  1  N  N  S  209.926  173.867  222.737   3.770   0.674  -1.268  C04   80P   3  
80P  C05   C4   C  0  1  N  N  N  208.293  173.890  222.807   4.375   1.305  -0.050  C05   80P   4  
80P  C06   C5   C  0  1  N  N  N  207.556  173.938  221.652   4.094   0.863   1.219  C06   80P   5  
80P  C07   C6   C  0  1  N  N  N  208.220  173.090  220.473   3.156  -0.240   1.426  C07   80P   6  
80P  C08   C7   C  0  1  N  N  S  209.214  171.868  220.903   2.709  -1.054   0.226  C08   80P   7  
80P  C09   C8   C  0  1  N  N  N  209.822  171.064  219.601   1.392  -1.693   0.577  C09   80P   8  
80P  C10   C9   C  0  1  N  N  N  211.169  170.887  219.395   0.206  -1.225   0.184  C10   80P   9  
80P  C11   C10  C  0  1  N  N  N  211.802  170.134  218.216  -0.973  -1.942   0.548  C11   80P  10  
80P  C12   C11  C  0  1  Y  N  N  213.183  170.400  217.554  -2.289  -1.318   0.303  C12   80P  11  
80P  C13   C12  C  0  1  Y  N  N  213.434  169.870  216.206  -3.461  -2.076   0.410  C13   80P  12  
80P  C14   C13  C  0  1  Y  N  N  214.676  170.105  215.618  -4.688  -1.478   0.163  C14   80P  13  
80P  C15   C14  C  0  1  Y  N  N  215.699  170.835  216.296  -4.749  -0.144  -0.188  C15   80P  14  
80P  C16   C15  C  0  1  Y  N  N  215.438  171.362  217.619  -3.591   0.609  -0.290  C16   80P  15  
80P  C17   C16  C  0  1  Y  N  N  214.141  171.128  218.272  -2.364   0.032  -0.041  C17   80P  16  
80P  C18   C17  C  0  1  N  N  N  213.730  171.637  219.725  -1.110   0.862  -0.122  C18   80P  17  
80P  C19   C18  C  0  1  N  N  R  212.220  171.429  220.347   0.047   0.017  -0.652  C19   80P  18  
80P  C20   C19  C  0  1  N  N  N  211.658  172.728  221.045   1.337   0.841  -0.627  C20   80P  19  
80P  C21   C20  C  0  1  N  N  S  210.352  172.497  221.873   2.502  -0.093  -0.946  C21   80P  20  
80P  C22   C21  C  0  1  N  N  N  216.608  172.168  218.355  -3.672   2.064  -0.674  C22   80P  21  
80P  C26   C22  C  0  1  N  N  S  217.084  171.053  215.542  -6.085   0.498  -0.462  C26   80P  22  
80P  C28   C23  C  0  1  N  N  N  219.329  170.431  215.085  -8.163  -0.616  -0.028  C28   80P  23  
80P  C29   C24  C  0  1  N  N  N  218.635  170.759  213.751  -8.191   0.747   0.709  C29   80P  24  
80P  C30   C25  C  0  1  N  N  N  217.165  170.665  214.040  -6.677   1.058   0.848  C30   80P  25  
80P  C36   C26  C  0  1  N  N  N  205.934  173.973  221.598   4.740   1.501   2.376  C36   80P  26  
80P  C40   C27  C  0  1  N  N  N  212.191  174.396  224.018   4.309  -0.696  -3.191  C40   80P  27  
80P  C41   C28  C  0  1  N  N  N  213.171  173.218  224.217   5.212  -1.834  -3.670  C41   80P  28  
80P  F23   F1   F  0  1  N  N  N  216.423  172.672  219.585  -3.520   2.190  -2.059  F23   80P  29  
80P  F24   F2   F  0  1  N  N  N  217.670  171.405  218.594  -4.917   2.578  -0.293  F24   80P  30  
80P  F25   F3   F  0  1  N  N  N  217.180  173.209  217.742  -2.656   2.775  -0.027  F25   80P  31  
80P  N03   N1   N  0  1  N  N  N  210.697  173.977  224.117   4.747  -0.248  -1.862  N03   80P  32  
80P  N27   N2   N  0  1  N  N  N  218.251  170.305  216.097  -7.031  -0.512  -0.973  N27   80P  33  
80P  N38   N3   N  0  1  N  N  N  205.160  173.215  222.492   4.256   2.661   2.863  N38   80P  34  
80P  O31   O1   O  0  1  N  N  N  212.498  169.162  215.508  -3.398  -3.388   0.752  O31   80P  35  
80P  O32   O2   O  0  1  N  N  N  211.135  169.205  217.793  -0.895  -3.048   1.051  O32   80P  36  
80P  O33   O3   O  0  1  N  N  N  208.744  170.627  218.845   1.413  -2.808   1.334  O33   80P  37  
80P  O34   O4   O  0  1  N  N  N  208.419  171.026  221.694   3.681  -2.051  -0.095  O34   80P  38  
80P  O35   O5   O  0  1  N  N  N  208.072  173.294  219.285   2.751  -0.505   2.538  O35   80P  39  
80P  O37   O6   O  0  1  N  N  N  205.316  174.640  220.767   5.711   0.982   2.894  O37   80P  40  
80P  O39   O7   O  0  1  N  N  N  207.847  173.109  223.870   5.219   2.336  -0.205  O39   80P  41  
80P  H011  H1   H  0  0  N  N  N  209.057  174.440  225.427   5.977   1.442  -2.078  H011  80P  42  
80P  H012  H2   H  0  0  N  N  N  210.668  174.954  226.032   6.639  -0.064  -2.758  H012  80P  43  
80P  H023  H3   H  0  0  N  N  N  209.265  176.908  225.441   7.855   0.456  -0.710  H023  80P  44  
80P  H022  H4   H  0  0  N  N  N  210.702  176.802  224.369   6.333   0.635   0.195  H022  80P  45  
80P  H021  H5   H  0  0  N  N  N  209.091  176.287  223.764   6.827  -0.965  -0.408  H021  80P  46  
80P  H041  H6   H  0  0  N  N  N  210.230  174.728  222.123   3.536   1.455  -1.992  H041  80P  47  
80P  H141  H9   H  0  0  N  N  N  214.869  169.726  214.625  -5.597  -2.056   0.246  H141  80P  48  
80P  H181  H10  H  0  0  N  N  N  214.419  171.143  220.426  -1.278   1.706  -0.792  H181  80P  49  
80P  H182  H11  H  0  0  N  N  N  213.915  172.721  219.731  -0.859   1.236   0.870  H182  80P  50  
80P  H191  H12  H  0  0  N  N  N  212.336  170.682  221.146  -0.160  -0.268  -1.683  H191  80P  51  
80P  H202  H13  H  0  0  N  N  N  212.432  173.118  221.723   1.284   1.632  -1.376  H202  80P  52  
80P  H201  H14  H  0  0  N  N  N  211.445  173.474  220.265   1.476   1.279   0.361  H201  80P  53  
80P  H211  H15  H  0  0  N  N  N  210.579  171.727  222.624   2.237  -0.680  -1.825  H211  80P  54  
80P  H261  H16  H  0  0  N  N  N  217.312  172.127  215.609  -5.968   1.299  -1.192  H261  80P  55  
80P  H282  H17  H  0  0  N  N  N  219.886  169.486  215.002  -7.993  -1.427   0.681  H282  80P  56  
80P  H281  H18  H  0  0  N  N  N  220.020  171.240  215.364  -9.096  -0.775  -0.569  H281  80P  57  
80P  H292  H19  H  0  0  N  N  N  218.923  170.033  212.977  -8.692   1.505   0.108  H292  80P  58  
80P  H291  H20  H  0  0  N  N  N  218.899  171.774  213.418  -8.661   0.652   1.687  H291  80P  59  
80P  H302  H21  H  0  0  N  N  N  216.593  171.369  213.418  -6.256   0.544   1.712  H302  80P  60  
80P  H301  H22  H  0  0  N  N  N  216.793  169.643  213.874  -6.510   2.133   0.918  H301  80P  61  
80P  H401  H23  H  0  0  N  N  N  212.366  174.832  223.023   4.369   0.136  -3.893  H401  80P  62  
80P  H402  H24  H  0  0  N  N  N  212.393  175.153  224.790   3.279  -1.048  -3.134  H402  80P  63  
80P  H411  H25  H  0  0  N  N  N  214.205  173.583  224.135   4.886  -2.166  -4.656  H411  80P  64  
80P  H413  H26  H  0  0  N  N  N  213.016  172.777  225.213   6.242  -1.481  -3.727  H413  80P  65  
80P  H412  H27  H  0  0  N  N  N  212.989  172.455  223.445   5.151  -2.665  -2.968  H412  80P  66  
80P  H271  H29  H  0  0  N  N  N  218.014  169.343  216.236  -6.577  -1.405  -1.092  H271  80P  67  
80P  H381  H31  H  0  0  N  N  N  204.162  173.237  222.432   3.441   3.038   2.498  H381  80P  68  
80P  H382  H32  H  0  0  N  N  N  205.607  172.654  223.189   4.724   3.119   3.579  H382  80P  69  
80P  H311  H33  H  0  0  N  N  N  211.760  168.967  216.074  -3.444  -3.548   1.704  H311  80P  70  
80P  H331  H34  H  0  0  N  N  N  208.135  171.345  218.717   1.944  -3.549   1.012  H331  80P  71  
80P  H341  H35  H  0  0  N  N  N  208.082  171.514  222.436   3.799  -2.721   0.592  H341  80P  72  
80P  H391  H36  H  0  0  N  N  N  208.459  173.178  224.593   5.534   2.770   0.600  H391  80P  73  
#   #
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
80P  C29  C30   SING  N  N   1  
80P  C29  C28   SING  N  N   2  
80P  C30  C26   SING  N  N   3  
80P  C28  N27   SING  N  N   4  
80P  O31  C13   SING  N  N   5  
80P  C26  N27   SING  N  N   6  
80P  C26  C15   SING  N  N   7  
80P  C14  C13   DOUB  Y  N   8  
80P  C14  C15   SING  Y  N   9  
80P  C13  C12   SING  Y  N  10  
80P  C15  C16   DOUB  Y  N  11  
80P  C12  C11   SING  N  N  12  
80P  C12  C17   DOUB  Y  N  13  
80P  C16  C17   SING  Y  N  14  
80P  C16  C22   SING  N  N  15  
80P  F25  C22   SING  N  N  16  
80P  O32  C11   DOUB  N  N  17  
80P  C11  C10   SING  N  N  18  
80P  C17  C18   SING  N  N  19  
80P  C22  F24   SING  N  N  20  
80P  C22  F23   SING  N  N  21  
80P  O33  C09   SING  N  N  22  
80P  O35  C07   DOUB  N  N  23  
80P  C10  C09   DOUB  N  N  24  
80P  C10  C19   SING  N  N  25  
80P  C09  C08   SING  N  N  26  
80P  C18  C19   SING  N  N  27  
80P  C19  C20   SING  N  N  28  
80P  C07  C08   SING  N  N  29  
80P  C07  C06   SING  N  N  30  
80P  O37  C36   DOUB  N  N  31  
80P  C08  O34   SING  N  N  32  
80P  C08  C21   SING  N  N  33  
80P  C20  C21   SING  N  N  34  
80P  C36  C06   SING  N  N  35  
80P  C36  N38   SING  N  N  36  
80P  C06  C05   DOUB  N  N  37  
80P  C21  C04   SING  N  N  38  
80P  C04  C05   SING  N  N  39  
80P  C04  N03   SING  N  N  40  
80P  C05  O39   SING  N  N  41  
80P  C40  N03   SING  N  N  42  
80P  C40  C41   SING  N  N  43  
80P  N03  C01   SING  N  N  44  
80P  C02  C01   SING  N  N  45  
80P  C01  H011  SING  N  N  46  
80P  C01  H012  SING  N  N  47  
80P  C02  H023  SING  N  N  48  
80P  C02  H022  SING  N  N  49  
80P  C02  H021  SING  N  N  50  
80P  C04  H041  SING  N  N  51  
80P  C14  H141  SING  N  N  52  
80P  C18  H181  SING  N  N  53  
80P  C18  H182  SING  N  N  54  
80P  C19  H191  SING  N  N  55  
80P  C20  H202  SING  N  N  56  
80P  C20  H201  SING  N  N  57  
80P  C21  H211  SING  N  N  58  
80P  C26  H261  SING  N  N  59  
80P  C28  H282  SING  N  N  60  
80P  C28  H281  SING  N  N  61  
80P  C29  H292  SING  N  N  62  
80P  C29  H291  SING  N  N  63  
80P  C30  H302  SING  N  N  64  
80P  C30  H301  SING  N  N  65  
80P  C40  H401  SING  N  N  66  
80P  C40  H402  SING  N  N  67  
80P  C41  H411  SING  N  N  68  
80P  C41  H413  SING  N  N  69  
80P  C41  H412  SING  N  N  70  
80P  N27  H271  SING  N  N  71  
80P  N38  H381  SING  N  N  72  
80P  N38  H382  SING  N  N  73  
80P  O31  H311  SING  N  N  74  
80P  O33  H331  SING  N  N  75  
80P  O34  H341  SING  N  N  76  
80P  O39  H391  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
80P  SMILES            ACDLabs               12.01  "NC(=O)C=1C(=O)C2(O)C(O)=C3C(=O)c4c(CC3CC2C(N(CC)CC)C=1O)c(c(cc4O)C1CCCN1)C(F)(F)F"  
80P  InChI             InChI                 1.03   "InChI=1S/C28H32F3N3O7/c1-3-34(4-2)21-14-9-11-8-13-18(16(35)10-12(15-6-5-7-33-15)20(13)28(29,30)31)22(36)17(11)24(38)27(14,41)25(39)19(23(21)37)26(32)40/h10-11,14-15,21,33,35,37-38,41H,3-9H2,1-2H3,(H2,32,40)/t11-,14-,15-,21-,27-/m0/s1"  
80P  InChIKey          InChI                 1.03   IDWTZCZXXFOLNV-DOYYSQEVSA-N  
80P  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(O)cc([C@@H]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O"  
80P  SMILES            CACTVS                3.385  "CCN(CC)[CH]1[CH]2C[CH]3Cc4c(c(O)cc([CH]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O"  
80P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(cc(c4C(F)(F)F)[C@@H]5CCCN5)O)C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O"  
80P  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(CC)C1C2CC3Cc4c(c(cc(c4C(F)(F)F)C5CCCN5)O)C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O"  
#   #
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
80P  "SYSTEMATIC NAME"  ACDLabs               12.01  "(4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide"  
80P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-4-(diethylamino)-3,10,12,12~{a}-tetrakis(oxidanyl)-1,11-bis(oxidanylidene)-8-[(2~{S})-pyrrolidin-2-yl]-7-(trifluoromethyl)-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide"  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     80P
_pdbx_chem_comp_synonyms.name        TP-6076
_pdbx_chem_comp_synonyms.provenance  AUTHOR
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
80P  "Create component"  2021-08-25  RCSB  
80P  "Initial release"   2022-02-02  RCSB  
##
