data_AKT
#

_chem_comp.id                                   AKT
_chem_comp.name                                 "10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C28 H33 N O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHAC
ENE-5,12-DIONE
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-08-18
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       511.564
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AKT
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1Q0R
_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
AKT  O12     O12   O  0  1  N  N  N   8.832  17.972  11.214  -4.504   2.227  -1.588  O12     AKT   1  
AKT  C12     C12   C  0  1  N  N  N   9.753  17.484  10.513  -4.205   1.287  -0.878  C12     AKT   2  
AKT  C15     C15   C  0  1  Y  N  N  10.696  18.355   9.939  -5.214   0.266  -0.522  C15     AKT   3  
AKT  C1      C1    C  0  1  Y  N  N  10.604  19.738  10.162  -6.566   0.500  -0.745  C1      AKT   4  
AKT  C2      C2    C  0  1  Y  N  N  11.540  20.607   9.604  -7.501  -0.466  -0.405  C2      AKT   5  
AKT  C3      C3    C  0  1  Y  N  N  12.572  20.123   8.815  -7.102  -1.663   0.154  C3      AKT   6  
AKT  C16     C16   C  0  1  Y  N  N  11.749  17.884   9.145  -4.800  -0.954   0.046  C16     AKT   7  
AKT  C4      C4    C  0  1  Y  N  N  12.672  18.756   8.584  -5.752  -1.918   0.384  C4      AKT   8  
AKT  O4      O4    O  0  1  N  N  N  13.661  18.281   7.830  -5.365  -3.096   0.933  O4      AKT   9  
AKT  C5      C5    C  0  1  N  N  N  11.877  16.430   8.870  -3.364  -1.201   0.282  C5      AKT  10  
AKT  O5      O5    O  0  1  N  N  N  12.758  16.000   8.090  -2.966  -2.323   0.531  O5      AKT  11  
AKT  C18     C18   C  0  1  Y  N  N   9.807  16.092  10.317  -2.828   1.150  -0.356  C18     AKT  12  
AKT  C17     C17   C  0  1  Y  N  N  10.889  15.514   9.484  -2.417  -0.072   0.211  C17     AKT  13  
AKT  C6      C6    C  0  1  Y  N  N  10.960  14.145   9.276  -1.117  -0.197   0.698  C6      AKT  14  
AKT  O6      O6    O  0  1  N  N  N  11.952  13.706   8.507  -0.710  -1.370   1.243  O6      AKT  15  
AKT  C11     C11   C  0  1  Y  N  N   8.886  15.192  10.872  -1.936   2.209  -0.418  C11     AKT  16  
AKT  C19     C19   C  0  1  Y  N  N   8.983  13.808  10.630  -0.640   2.076   0.077  C19     AKT  17  
AKT  C10     C10   C  0  1  N  N  N   8.035  12.846  11.334   0.263   3.279  -0.012  C10     AKT  18  
AKT  C20     C20   C  0  1  Y  N  N  10.009  13.293   9.842  -0.230   0.884   0.626  C20     AKT  19  
AKT  C7      C7    C  0  1  N  N  S  10.127  11.823   9.716   1.161   0.676   1.169  C7      AKT  20  
AKT  C8      C8    C  0  1  N  N  N   9.417  11.051  10.837   1.843   2.018   1.427  C8      AKT  21  
AKT  C9      C9    C  0  1  N  N  S   9.011  11.917  12.050   1.724   2.871   0.158  C9      AKT  22  
AKT  O9      O9    O  0  1  N  N  N  10.159  12.534  12.647   2.147   2.110  -0.975  O9      AKT  23  
AKT  C13     C13   C  0  1  N  N  N   8.324  10.953  13.025   2.596   4.121   0.295  C13     AKT  24  
AKT  C14     C14   C  0  1  N  N  N   9.257   9.901  13.609   2.369   5.035  -0.911  C14     AKT  25  
AKT  O7      O7    O  0  1  N  N  N  11.478  11.597  10.135   1.929  -0.068   0.221  O7      AKT  26  
AKT  "C1'"   C1*   C  0  1  N  N  R  12.078  10.303   9.960   2.405  -1.233   0.899  "C1'"   AKT  27  
AKT  "C2'"   C2*   C  0  1  N  N  N  13.261  10.438   9.015   2.927  -2.241  -0.127  "C2'"   AKT  28  
AKT  "C3'"   C3*   C  0  1  N  N  S  14.276  11.379   9.652   4.052  -1.590  -0.939  "C3'"   AKT  29  
AKT  "N3'"   N3*   N  0  1  N  N  N  15.294  11.635   8.621   4.665  -2.590  -1.823  "N3'"   AKT  30  
AKT  "C8'"   C8*   C  0  1  N  N  N  16.059  10.727   8.172   3.600  -3.082  -2.708  "C8'"   AKT  31  
AKT  "C7'"   C7*   C  0  1  N  N  N  15.347  12.799   8.111   5.623  -1.872  -2.674  "C7'"   AKT  32  
AKT  "C4'"   C4*   C  0  1  N  N  S  14.787  10.732  10.944   5.104  -1.042   0.031  "C4'"   AKT  33  
AKT  "O4'"   O4*   O  0  1  N  N  N  15.397   9.465  10.704   5.735  -2.126   0.715  "O4'"   AKT  34  
AKT  "C5'"   C5*   C  0  1  N  N  S  13.579  10.560  11.872   4.417  -0.124   1.045  "C5'"   AKT  35  
AKT  "O5'"   O5*   O  0  1  N  N  N  12.539   9.801  11.231   3.456  -0.865   1.791  "O5'"   AKT  36  
AKT  "C6'"   C6*   C  0  1  N  N  N  13.953   9.884  13.195   5.465   0.454   1.999  "C6'"   AKT  37  
AKT  H2      H2    H  0  1  N  N  N   9.788  20.146  10.782  -6.889   1.433  -1.181  H2      AKT  38  
AKT  H3      H3    H  0  1  N  N  N  11.463  21.692   9.789  -8.550  -0.280  -0.579  H3      AKT  39  
AKT  H4      H4    H  0  1  N  N  N  13.306  20.819   8.375  -7.841  -2.407   0.414  H4      AKT  40  
AKT  HO4     HO4   H  0  1  N  N  N  13.729  17.347   7.672  -5.360  -2.969   1.892  HO4     AKT  41  
AKT  HO6     HO6   H  0  1  N  N  N  12.001  12.768   8.365  -0.911  -1.323   2.188  HO6     AKT  42  
AKT  H11     H11   H  0  1  N  N  N   8.073  15.579  11.509  -2.248   3.147  -0.854  H11     AKT  43  
AKT  H101    1H10  H  0  0  N  N  N   7.297  12.338  10.671  -0.005   3.989   0.771  H101    AKT  44  
AKT  H102    2H10  H  0  0  N  N  N   7.271  13.327  11.989   0.134   3.754  -0.985  H102    AKT  45  
AKT  H7      H7    H  0  1  N  N  N   9.762  11.520   8.707   1.102   0.117   2.103  H7      AKT  46  
AKT  H81     1H8   H  0  1  N  N  N  10.038  10.186  11.167   2.895   1.855   1.663  H81     AKT  47  
AKT  H82     2H8   H  0  1  N  N  N   8.531  10.507  10.434   1.353   2.525   2.258  H82     AKT  48  
AKT  HO9     HO9   H  0  1  N  N  N  10.767  11.956  13.093   2.048   2.682  -1.748  HO9     AKT  49  
AKT  H131    1H13  H  0  0  N  N  N   7.441  10.471  12.544   3.646   3.829   0.336  H131    AKT  50  
AKT  H132    2H13  H  0  0  N  N  N   7.810  11.517  13.838   2.330   4.652   1.208  H132    AKT  51  
AKT  H141    1H14  H  0  0  N  N  N  10.140  10.383  14.090   2.990   5.925  -0.814  H141    AKT  52  
AKT  H142    2H14  H  0  0  N  N  N   8.758   9.200  14.318   2.635   4.504  -1.825  H142    AKT  53  
AKT  H143    3H14  H  0  0  N  N  N   9.771   9.337  12.796   1.320   5.327  -0.953  H143    AKT  54  
AKT  "H1'"   H1*   H  0  1  N  N  N  11.327   9.595   9.539   1.589  -1.681   1.466  "H1'"   AKT  55  
AKT  "H2'1"  1H2*  H  0  0  N  N  N  12.959  10.761   7.992   3.312  -3.120   0.389  "H2'1"  AKT  56  
AKT  "H2'2"  2H2*  H  0  0  N  N  N  13.704   9.453   8.737   2.117  -2.534  -0.795  "H2'2"  AKT  57  
AKT  "H3'"   H3*   H  0  1  N  N  N  13.866  12.367   9.967   3.646  -0.774  -1.537  "H3'"   AKT  58  
AKT  "H8'1"  1H8*  H  0  0  N  N  N  15.413   9.895   7.806   4.008  -3.831  -3.386  "H8'1"  AKT  59  
AKT  "H8'2"  2H8*  H  0  0  N  N  N  16.831  10.921   7.391   2.807  -3.528  -2.108  "H8'2"  AKT  60  
AKT  "H8'3"  3H8*  H  0  0  N  N  N  16.575  10.261   9.044   3.196  -2.250  -3.285  "H8'3"  AKT  61  
AKT  "H7'1"  1H7*  H  0  0  N  N  N  15.456  13.551   8.927   6.377  -1.393  -2.048  "H7'1"  AKT  62  
AKT  "H7'2"  2H7*  H  0  0  N  N  N  16.119  12.993   7.330   6.107  -2.576  -3.351  "H7'2"  AKT  63  
AKT  "H7'3"  3H7*  H  0  0  N  N  N  14.343  13.068   7.708   5.097  -1.114  -3.253  "H7'3"  AKT  64  
AKT  "H4'"   H4*   H  0  1  N  N  N  15.568  11.383  11.401   5.853  -0.476  -0.524  "H4'"   AKT  65  
AKT  H1      H1    H  0  1  N  N  N  15.714   9.064  11.505   6.387  -1.738   1.314  H1      AKT  66  
AKT  "H5'"   H5*   H  0  1  N  N  N  13.209  11.587  12.097   3.919   0.690   0.518  "H5'"   AKT  67  
AKT  "H6'1"  1H6*  H  0  0  N  N  N  14.779  10.431  13.707   6.199   1.025   1.431  "H6'1"  AKT  68  
AKT  "H6'2"  2H6*  H  0  0  N  N  N  13.074   9.759  13.870   4.976   1.107   2.722  "H6'2"  AKT  69  
AKT  "H6'3"  3H6*  H  0  0  N  N  N  14.467   8.910  13.018   5.965  -0.359   2.525  "H6'3"  AKT  70  
#   #
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
AKT  O12    C12     DOUB  N  N   1  
AKT  C12    C15     SING  N  N   2  
AKT  C12    C18     SING  N  N   3  
AKT  C15    C1      DOUB  Y  N   4  
AKT  C15    C16     SING  Y  N   5  
AKT  C1     C2      SING  Y  N   6  
AKT  C1     H2      SING  N  N   7  
AKT  C2     C3      DOUB  Y  N   8  
AKT  C2     H3      SING  N  N   9  
AKT  C3     C4      SING  Y  N  10  
AKT  C3     H4      SING  N  N  11  
AKT  C16    C4      DOUB  Y  N  12  
AKT  C16    C5      SING  N  N  13  
AKT  C4     O4      SING  N  N  14  
AKT  O4     HO4     SING  N  N  15  
AKT  C5     O5      DOUB  N  N  16  
AKT  C5     C17     SING  N  N  17  
AKT  C18    C17     DOUB  Y  N  18  
AKT  C18    C11     SING  Y  N  19  
AKT  C17    C6      SING  Y  N  20  
AKT  C6     O6      SING  N  N  21  
AKT  C6     C20     DOUB  Y  N  22  
AKT  O6     HO6     SING  N  N  23  
AKT  C11    C19     DOUB  Y  N  24  
AKT  C11    H11     SING  N  N  25  
AKT  C19    C10     SING  N  N  26  
AKT  C19    C20     SING  Y  N  27  
AKT  C10    C9      SING  N  N  28  
AKT  C10    H101    SING  N  N  29  
AKT  C10    H102    SING  N  N  30  
AKT  C20    C7      SING  N  N  31  
AKT  C7     C8      SING  N  N  32  
AKT  C7     O7      SING  N  N  33  
AKT  C7     H7      SING  N  N  34  
AKT  C8     C9      SING  N  N  35  
AKT  C8     H81     SING  N  N  36  
AKT  C8     H82     SING  N  N  37  
AKT  C9     O9      SING  N  N  38  
AKT  C9     C13     SING  N  N  39  
AKT  O9     HO9     SING  N  N  40  
AKT  C13    C14     SING  N  N  41  
AKT  C13    H131    SING  N  N  42  
AKT  C13    H132    SING  N  N  43  
AKT  C14    H141    SING  N  N  44  
AKT  C14    H142    SING  N  N  45  
AKT  C14    H143    SING  N  N  46  
AKT  O7     "C1'"   SING  N  N  47  
AKT  "C1'"  "C2'"   SING  N  N  48  
AKT  "C1'"  "O5'"   SING  N  N  49  
AKT  "C1'"  "H1'"   SING  N  N  50  
AKT  "C2'"  "C3'"   SING  N  N  51  
AKT  "C2'"  "H2'1"  SING  N  N  52  
AKT  "C2'"  "H2'2"  SING  N  N  53  
AKT  "C3'"  "N3'"   SING  N  N  54  
AKT  "C3'"  "C4'"   SING  N  N  55  
AKT  "C3'"  "H3'"   SING  N  N  56  
AKT  "N3'"  "C8'"   SING  N  N  57  
AKT  "N3'"  "C7'"   SING  N  N  58  
AKT  "C8'"  "H8'1"  SING  N  N  59  
AKT  "C8'"  "H8'2"  SING  N  N  60  
AKT  "C8'"  "H8'3"  SING  N  N  61  
AKT  "C7'"  "H7'1"  SING  N  N  62  
AKT  "C7'"  "H7'2"  SING  N  N  63  
AKT  "C7'"  "H7'3"  SING  N  N  64  
AKT  "C4'"  "O4'"   SING  N  N  65  
AKT  "C4'"  "C5'"   SING  N  N  66  
AKT  "C4'"  "H4'"   SING  N  N  67  
AKT  "O4'"  H1      SING  N  N  68  
AKT  "C5'"  "O5'"   SING  N  N  69  
AKT  "C5'"  "C6'"   SING  N  N  70  
AKT  "C5'"  "H5'"   SING  N  N  71  
AKT  "C6'"  "H6'1"  SING  N  N  72  
AKT  "C6'"  "H6'2"  SING  N  N  73  
AKT  "C6'"  "H6'3"  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
AKT  SMILES            ACDLabs               10.04  "O=C2c1cc5c(c(O)c1C(=O)c3c2cccc3O)C(OC4OC(C(O)C(N(C)C)C4)C)CC(O)(CC)C5"  
AKT  SMILES_CANONICAL  CACTVS                3.341  "CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1"  
AKT  SMILES            CACTVS                3.341  "CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1"  
AKT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC[C@@]1(Cc2cc3c(c(c2[C@H](C1)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)N(C)C)O)C(=O)c5c(cccc5O)C3=O)O"  
AKT  SMILES            "OpenEye OEToolkits"  1.5.0  "CCC1(Cc2cc3c(c(c2C(C1)OC4CC(C(C(O4)C)O)N(C)C)O)C(=O)c5c(cccc5O)C3=O)O"  
AKT  InChI             InChI                 1.03   "InChI=1S/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20-,24+,28-/m0/s1"  
AKT  InChIKey          InChI                 1.03   BLGDWFJQIHBUJY-NWJGULHDSA-N  
#   #
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
AKT  "SYSTEMATIC NAME"  ACDLabs               10.04  "(1S,3S)-3-ethyl-3,10,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside"  
AKT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(7S,9S)-7-[(2R,4S,5S,6S)-4-dimethylamino-5-hydroxy-6-methyl-oxan-2-yl]oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AKT  "Create component"   2003-08-18  RCSB  
AKT  "Modify descriptor"  2011-06-04  RCSB  
AKT  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AKT
_pdbx_chem_comp_synonyms.name        "10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
