data_ERT
# 
_chem_comp.id                                    ERT 
_chem_comp.name                                  "METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HEXOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXYLATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H37 N O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-METHOXY-E-RHODOMYCIN T" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-06 
_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                        599.626 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ERT 
_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        1TW3 
_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 
ERT O11    O11  O 0 1 N N N 63.068 0.550  39.955 -2.011 2.838  -1.506 O11    ERT 1  
ERT C11    C11  C 0 1 Y N N 61.942 0.418  39.439 -1.669 1.710  -0.837 C11    ERT 2  
ERT C18    C18  C 0 1 Y N N 61.559 1.332  38.456 -2.611 0.702  -0.654 C18    ERT 3  
ERT C17    C17  C 0 1 Y N N 60.223 1.160  37.865 -2.247 -0.470 0.043  C17    ERT 4  
ERT C6     C6   C 0 1 Y N N 59.429 0.110  38.300 -0.950 -0.600 0.531  C6     ERT 5  
ERT O6     O6   O 0 1 N N N 58.238 -0.049 37.755 -0.592 -1.724 1.199  O6     ERT 6  
ERT C5     C5   C 0 1 N N N 59.780 2.113  36.819 -3.242 -1.540 0.243  C5     ERT 7  
ERT O5     O5   O 0 1 N N N 58.651 2.001  36.281 -2.892 -2.645 0.612  O5     ERT 8  
ERT C16    C16  C 0 1 Y N N 60.708 3.205  36.418 -4.668 -1.254 -0.009 C16    ERT 9  
ERT C4     C4   C 0 1 Y N N 60.331 4.141  35.440 -5.659 -2.131 0.438  C4     ERT 10 
ERT O4     O4   O 0 1 N N N 59.120 4.110  34.857 -5.320 -3.259 1.110  O4     ERT 11 
ERT C40    C40  C 0 1 N N N 58.803 3.443  33.645 -6.539 -3.934 1.427  C40    ERT 12 
ERT C3     C3   C 0 1 Y N N 61.207 5.154  35.073 -6.998 -1.841 0.190  C3     ERT 13 
ERT C2     C2   C 0 1 Y N N 62.450 5.239  35.677 -7.348 -0.694 -0.494 C2     ERT 14 
ERT C15    C15  C 0 1 Y N N 61.963 3.285  37.029 -5.033 -0.086 -0.705 C15    ERT 15 
ERT C1     C1   C 0 1 Y N N 62.826 4.311  36.643 -6.375 0.184  -0.943 C1     ERT 16 
ERT C12    C12  C 0 1 N N N 62.374 2.392  38.024 -3.983 0.843  -1.176 C12    ERT 17 
ERT O12    O12  O 0 1 N N N 63.511 2.551  38.531 -4.247 1.712  -1.984 O12    ERT 18 
ERT C19    C19  C 0 1 Y N N 61.115 -0.636 39.860 -0.368 1.566  -0.333 C19    ERT 19 
ERT C10    C10  C 0 1 N N R 61.610 -1.564 40.932 0.590  2.708  -0.558 C10    ERT 20 
ERT C21    C21  C 0 1 N N N 61.788 -0.750 42.218 0.277  3.817  0.413  C21    ERT 21 
ERT O13    O13  O 0 1 N N N 60.765 0.116  42.702 0.948  3.955  1.409  O13    ERT 22 
ERT O10    O10  O 0 1 N N N 62.987 -0.936 42.971 -0.747 4.651  0.173  O10    ERT 23 
ERT C22    C22  C 0 1 N N N 63.190 0.027  44.016 -1.048 5.720  1.109  C22    ERT 24 
ERT C20    C20  C 0 1 Y N N 59.851 -0.771 39.292 -0.012 0.424  0.338  C20    ERT 25 
ERT C7     C7   C 0 1 N N S 58.935 -1.880 39.679 1.372  0.208  0.893  C7     ERT 26 
ERT C8     C8   C 0 1 N N N 59.245 -2.406 41.071 2.122  1.534  1.002  C8     ERT 27 
ERT C9     C9   C 0 1 N N R 60.711 -2.771 41.250 2.032  2.251  -0.351 C9     ERT 28 
ERT C13    C13  C 0 1 N N N 60.827 -3.278 42.695 2.963  3.465  -0.354 C13    ERT 29 
ERT C14    C14  C 0 1 N N N 62.161 -3.939 43.006 4.390  3.013  -0.035 C14    ERT 30 
ERT O9     O9   O 0 1 N N N 61.091 -3.869 40.399 2.407  1.353  -1.397 O9     ERT 31 
ERT O7     O7   O 0 1 N N N 59.087 -2.928 38.707 2.094  -0.671 0.028  O7     ERT 32 
ERT "C1'"  C1*  C 0 1 N N R 57.952 -3.770 38.484 2.558  -1.755 0.835  "C1'"  ERT 33 
ERT "C2'"  C2*  C 0 1 N N N 57.262 -3.371 37.182 3.205  -2.815 -0.060 "C2'"  ERT 34 
ERT "C3'"  C3*  C 0 1 N N S 58.203 -3.622 36.006 4.367  -2.176 -0.829 "C3'"  ERT 35 
ERT "N3'"  N3*  N 0 1 N N N 57.516 -3.121 34.794 5.093  -3.213 -1.576 "N3'"  ERT 36 
ERT "C7'"  C7*  C 0 1 N N N 57.753 -1.924 34.444 4.127  -3.821 -2.501 "C7'"  ERT 37 
ERT "C8'"  C8*  C 0 1 N N N 56.687 -3.804 34.110 6.089  -2.518 -2.402 "C8'"  ERT 38 
ERT "C4'"  C4*  C 0 1 N N S 58.596 -5.105 35.962 5.311  -1.506 0.176  "C4'"  ERT 39 
ERT "O4'"  O4*  O 0 1 N N N 57.487 -5.971 35.773 5.924  -2.503 0.994  "O4'"  ERT 40 
ERT "C5'"  C5*  C 0 1 N N S 59.267 -5.432 37.300 4.504  -0.545 1.053  "C5'"  ERT 41 
ERT "O5'"  O5*  O 0 1 N N N 58.371 -5.143 38.390 3.514  -1.271 1.776  "O5'"  ERT 42 
ERT "C6'"  C6*  C 0 1 N N N 59.725 -6.889 37.401 5.443  0.153  2.038  "C6'"  ERT 43 
ERT H11    H11  H 0 1 N N N 63.329 -0.072 40.624 -2.346 3.463  -0.848 H11    ERT 44 
ERT HO6    HO6  H 0 1 N N N 57.694 -0.768 38.053 -0.780 -1.566 2.134  HO6    ERT 45 
ERT H401   1H40 H 0 0 N N N 59.120 2.382  33.775 -7.162 -3.288 2.045  H401   ERT 46 
ERT H402   2H40 H 0 0 N N N 57.799 3.417  33.162 -7.069 -4.177 0.506  H402   ERT 47 
ERT H403   3H40 H 0 0 N N N 59.515 3.826  32.877 -6.315 -4.852 1.971  H403   ERT 48 
ERT H4     H4   H 0 1 N N N 60.916 5.889  34.304 -7.766 -2.517 0.534  H4     ERT 49 
ERT H3     H3   H 0 1 N N N 63.142 6.048  35.388 -8.390 -0.480 -0.681 H3     ERT 50 
ERT H2     H2   H 0 1 N N N 63.822 4.390  37.109 -6.660 1.079  -1.476 H2     ERT 51 
ERT H10    H10  H 0 1 N N N 62.559 -1.997 40.537 0.474  3.079  -1.576 H10    ERT 52 
ERT H221   1H22 H 0 0 N N N 62.306 0.055  44.695 -1.905 6.288  0.748  H221   ERT 53 
ERT H222   2H22 H 0 0 N N N 64.126 -0.118 44.604 -1.279 5.293  2.085  H222   ERT 54 
ERT H223   3H22 H 0 0 N N N 63.148 1.062  43.603 -0.185 6.380  1.196  H223   ERT 55 
ERT H7     H7   H 0 1 N N N 57.885 -1.505 39.702 1.296  -0.244 1.882  H7     ERT 56 
ERT H81    1H8  H 0 1 N N N 58.585 -3.267 41.329 3.166  1.347  1.249  H81    ERT 57 
ERT H82    2H8  H 0 1 N N N 58.915 -1.684 41.854 1.665  2.152  1.776  H82    ERT 58 
ERT H131   1H13 H 0 0 N N N 59.982 -3.963 42.941 2.631  4.179  0.399  H131   ERT 59 
ERT H132   2H13 H 0 0 N N N 60.617 -2.456 43.418 2.942  3.936  -1.337 H132   ERT 60 
ERT H141   1H14 H 0 0 N N N 63.006 -3.254 42.760 4.411  2.542  0.947  H141   ERT 61 
ERT H142   2H14 H 0 0 N N N 62.245 -4.307 44.055 4.722  2.299  -0.789 H142   ERT 62 
ERT H143   3H14 H 0 0 N N N 62.371 -4.761 42.283 5.054  3.878  -0.038 H143   ERT 63 
ERT HO9    HO9  H 0 1 N N N 60.536 -4.614 40.595 3.319  1.084  -1.221 HO9    ERT 64 
ERT "H1'"  H1*  H 0 1 N N N 57.244 -3.653 39.337 1.716  -2.197 1.368  "H1'"  ERT 65 
ERT "H2'1" 1H2* H 0 0 N N N 56.892 -2.320 37.207 3.581  -3.632 0.555  "H2'1" ERT 66 
ERT "H2'2" 2H2* H 0 0 N N N 56.280 -3.883 37.052 2.467  -3.196 -0.766 "H2'2" ERT 67 
ERT "H3'"  H3*  H 0 1 N N N 59.172 -3.077 36.097 3.981  -1.429 -1.523 "H3'"  ERT 68 
ERT "H7'1" 1H7* H 0 0 N N N 58.853 -1.782 34.331 4.621  -4.600 -3.081 "H7'1" ERT 69 
ERT "H7'2" 2H7* H 0 0 N N N 57.236 -1.547 33.531 3.304  -4.256 -1.933 "H7'2" ERT 70 
ERT "H7'3" 3H7* H 0 0 N N N 57.542 -1.240 35.299 3.740  -3.057 -3.175 "H7'3" ERT 71 
ERT "H8'1" 1H8* H 0 0 N N N 55.896 -4.156 34.812 6.767  -1.958 -1.759 "H8'1" ERT 72 
ERT "H8'2" 2H8* H 0 0 N N N 56.170 -3.427 33.197 6.657  -3.249 -2.978 "H8'2" ERT 73 
ERT "H8'3" 3H8* H 0 0 N N N 57.201 -4.752 33.826 5.584  -1.833 -3.082 "H8'3" ERT 74 
ERT "H4'"  H4*  H 0 1 N N N 59.274 -5.267 35.092 6.080  -0.950 -0.361 "H4'"  ERT 75 
ERT H1     H1   H 0 1 N N N 57.730 -6.889 35.746 6.508  -2.039 1.610  H1     ERT 76 
ERT "H5'"  H5*  H 0 1 N N N 60.176 -4.789 37.360 4.020  0.201  0.423  "H5'"  ERT 77 
ERT "H6'1" 1H6* H 0 0 N N N 60.390 -7.157 36.547 6.199  0.712  1.486  "H6'1" ERT 78 
ERT "H6'2" 2H6* H 0 0 N N N 60.213 -7.127 38.375 4.869  0.838  2.664  "H6'2" ERT 79 
ERT "H6'3" 3H6* H 0 0 N N N 58.879 -7.587 37.200 5.930  -0.592 2.667  "H6'3" ERT 80 
# 
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 
ERT O11   C11    SING N N 1  
ERT O11   H11    SING N N 2  
ERT C11   C18    DOUB Y N 3  
ERT C11   C19    SING Y N 4  
ERT C18   C17    SING Y N 5  
ERT C18   C12    SING N N 6  
ERT C17   C6     DOUB Y N 7  
ERT C17   C5     SING N N 8  
ERT C6    O6     SING N N 9  
ERT C6    C20    SING Y N 10 
ERT O6    HO6    SING N N 11 
ERT C5    O5     DOUB N N 12 
ERT C5    C16    SING N N 13 
ERT C16   C4     DOUB Y N 14 
ERT C16   C15    SING Y N 15 
ERT C4    O4     SING N N 16 
ERT C4    C3     SING Y N 17 
ERT O4    C40    SING N N 18 
ERT C40   H401   SING N N 19 
ERT C40   H402   SING N N 20 
ERT C40   H403   SING N N 21 
ERT C3    C2     DOUB Y N 22 
ERT C3    H4     SING N N 23 
ERT C2    C1     SING Y N 24 
ERT C2    H3     SING N N 25 
ERT C15   C1     DOUB Y N 26 
ERT C15   C12    SING N N 27 
ERT C1    H2     SING N N 28 
ERT C12   O12    DOUB N N 29 
ERT C19   C10    SING N N 30 
ERT C19   C20    DOUB Y N 31 
ERT C10   C21    SING N N 32 
ERT C10   C9     SING N N 33 
ERT C10   H10    SING N N 34 
ERT C21   O13    DOUB N N 35 
ERT C21   O10    SING N N 36 
ERT O10   C22    SING N N 37 
ERT C22   H221   SING N N 38 
ERT C22   H222   SING N N 39 
ERT C22   H223   SING N N 40 
ERT C20   C7     SING N N 41 
ERT C7    C8     SING N N 42 
ERT C7    O7     SING N N 43 
ERT C7    H7     SING N N 44 
ERT C8    C9     SING N N 45 
ERT C8    H81    SING N N 46 
ERT C8    H82    SING N N 47 
ERT C9    C13    SING N N 48 
ERT C9    O9     SING N N 49 
ERT C13   C14    SING N N 50 
ERT C13   H131   SING N N 51 
ERT C13   H132   SING N N 52 
ERT C14   H141   SING N N 53 
ERT C14   H142   SING N N 54 
ERT C14   H143   SING N N 55 
ERT O9    HO9    SING N N 56 
ERT O7    "C1'"  SING N N 57 
ERT "C1'" "C2'"  SING N N 58 
ERT "C1'" "O5'"  SING N N 59 
ERT "C1'" "H1'"  SING N N 60 
ERT "C2'" "C3'"  SING N N 61 
ERT "C2'" "H2'1" SING N N 62 
ERT "C2'" "H2'2" SING N N 63 
ERT "C3'" "N3'"  SING N N 64 
ERT "C3'" "C4'"  SING N N 65 
ERT "C3'" "H3'"  SING N N 66 
ERT "N3'" "C7'"  SING N N 67 
ERT "N3'" "C8'"  SING N N 68 
ERT "C7'" "H7'1" SING N N 69 
ERT "C7'" "H7'2" SING N N 70 
ERT "C7'" "H7'3" SING N N 71 
ERT "C8'" "H8'1" SING N N 72 
ERT "C8'" "H8'2" SING N N 73 
ERT "C8'" "H8'3" SING N N 74 
ERT "C4'" "O4'"  SING N N 75 
ERT "C4'" "C5'"  SING N N 76 
ERT "C4'" "H4'"  SING N N 77 
ERT "O4'" H1     SING N N 78 
ERT "C5'" "O5'"  SING N N 79 
ERT "C5'" "C6'"  SING N N 80 
ERT "C5'" "H5'"  SING N N 81 
ERT "C6'" "H6'1" SING N N 82 
ERT "C6'" "H6'2" SING N N 83 
ERT "C6'" "H6'3" SING N N 84 
# 
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 
ERT SMILES           ACDLabs              10.04 O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C(C(=O)OC)C(O)(CC5OC4OC(C(O)C(N(C)C)C4)C)CC 
ERT InChI            InChI                1.02b 
InChI=1/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1 
ERT InChIKey         InChI                1.02b XSSVYBYWQBNYOH-QJIXERIWBX 
ERT 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(OC)cccc5C(=O)c4c(O)c3[C@H]1C(=O)OC 
ERT 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(OC)cccc5C(=O)c4c(O)c3[CH]1C(=O)OC 
ERT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)[C@H]1C(=O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O 
ERT SMILES           "OpenEye OEToolkits" 1.5.0 CCC1(CC(c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)C1C(=O)OC)OC5CC(C(C(O5)C)O)N(C)C)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 
ERT "SYSTEMATIC NAME" ACDLabs              10.04 "methyl (1R,2R,4S)-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate" 
ERT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-dimethylamino-5-hydroxy-6-methyl-oxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate"           
# 
