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-NAPHTHACENE-5,12-DIONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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                1.02b BLGDWFJQIHBUJY-NWJGULHDBD 
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 
# 
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          
# 
