data_DDT
# 
_chem_comp.id                                    DDT 
_chem_comp.name                                  N,O-DIDANSYL-L-TYROSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H33 N3 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-08 
_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                        647.761 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DDT 
_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        1JG0 
_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 
DDT C1     C1   C 0 1 Y N N 13.983 41.833 29.352 0.946  -0.333 7.882   C1     DDT 1  
DDT C2     C2   C 0 1 Y N N 15.256 41.315 29.618 -0.391 -0.529 8.152   C2     DDT 2  
DDT C3     C3   C 0 1 Y N N 15.702 41.097 30.953 -1.293 -0.795 7.126   C3     DDT 3  
DDT C4     C4   C 0 1 Y N N 14.859 41.366 32.022 -0.881 -0.869 5.830   C4     DDT 4  
DDT C4A    C4A  C 0 1 Y N N 13.537 41.897 31.809 0.473  -0.676 5.512   C4A    DDT 5  
DDT C5     C5   C 0 1 Y N N 12.652 42.221 32.921 0.926  -0.746 4.183   C5     DDT 6  
DDT C6     C6   C 0 1 Y N N 11.421 42.818 32.686 2.247  -0.558 3.911   C6     DDT 7  
DDT C7     C7   C 0 1 Y N N 10.999 43.127 31.362 3.157  -0.285 4.930   C7     DDT 8  
DDT C8     C8   C 0 1 Y N N 11.824 42.819 30.293 2.753  -0.205 6.227   C8     DDT 9  
DDT C8A    C8A  C 0 1 Y N N 13.104 42.185 30.463 1.400  -0.399 6.547   C8A    DDT 10 
DDT C9     C9   C 0 1 N N N 12.340 41.347 27.567 1.383  1.168  9.563   C9     DDT 11 
DDT C10    C10  C 0 1 N N N 14.599 42.031 26.896 1.677  -1.145 9.902   C10    DDT 12 
DDT N1     N1   N 0 1 N N N 13.571 42.036 27.985 1.840  -0.068 8.916   N1     DDT 13 
DDT C11    C11  C 0 1 N N S 12.411 39.036 34.454 -0.800 1.509  2.430   C11    DDT 14 
DDT C12    C12  C 0 1 N N N 11.811 38.820 35.826 -0.954 2.442  3.604   C12    DDT 15 
DDT C13    C13  C 0 1 N N N 12.986 37.687 33.907 -1.626 2.031  1.252   C13    DDT 16 
DDT C14    C14  C 0 1 Y N N 13.448 37.835 32.474 -1.472 1.099  0.078   C14    DDT 17 
DDT C15    C15  C 0 1 Y N N 12.497 38.223 31.499 -2.345 0.038  -0.078  C15    DDT 18 
DDT C16    C16  C 0 1 Y N N 12.866 38.363 30.153 -2.206 -0.818 -1.153  C16    DDT 19 
DDT C17    C17  C 0 1 Y N N 14.207 38.102 29.792 -1.190 -0.613 -2.075  C17    DDT 20 
DDT C18    C18  C 0 1 Y N N 15.177 37.743 30.756 -0.316 0.452  -1.915  C18    DDT 21 
DDT C19    C19  C 0 1 Y N N 14.791 37.605 32.104 -0.462 1.308  -0.841  C19    DDT 22 
DDT S      S    S 0 1 N N N 13.025 41.801 34.614 -0.205 -1.090 2.878   S      DDT 23 
DDT O1     O1   O 0 1 N N N 11.765 42.019 35.352 0.554  -1.025 1.679   O1     DDT 24 
DDT O2     O2   O 0 1 N N N 14.222 42.562 35.067 -0.964 -2.211 3.311   O2     DDT 25 
DDT N      N    N 0 1 N N N 13.444 40.139 34.538 -1.273 0.173  2.803   N      DDT 26 
DDT OC1    OC1  O 0 1 N N N 12.555 38.255 36.664 -0.192 3.369  3.742   OC1    DDT 27 
DDT OC2    OC2  O 0 1 N N N 10.679 39.312 36.033 -1.938 2.242  4.495   OC2    DDT 28 
DDT O      O    O 0 1 N N N 14.647 38.355 28.484 -1.052 -1.454 -3.134  O      DDT 29 
DDT "S'"   S*   S 0 1 N N N 14.299 37.470 27.165 -1.893 -0.880 -4.265  "S'"   DDT 30 
DDT "O1'"  O1*  O 0 1 N N N 14.287 38.293 25.981 -2.175 -1.972 -5.129  "O1'"  DDT 31 
DDT "O2'"  O2*  O 0 1 N N N 13.095 36.614 27.359 -2.865 -0.052 -3.641  "O2'"  DDT 32 
DDT "C1'"  C1*  C 0 1 Y N N 19.439 36.707 26.521 1.723  0.068  -7.865  "C1'"  DDT 33 
DDT "C2'"  C2*  C 0 1 Y N N 19.546 38.097 26.391 1.767  -1.291 -8.084  "C2'"  DDT 34 
DDT "C3'"  C3*  C 0 1 Y N N 18.421 38.944 26.475 0.954  -2.156 -7.357  "C3'"  DDT 35 
DDT "C4'"  C4*  C 0 1 Y N N 17.183 38.392 26.725 0.094  -1.686 -6.413  "C4'"  DDT 36 
DDT C4X    C4A* C 0 1 Y N N 17.028 36.972 26.892 0.021  -0.306 -6.155  C4X    DDT 37 
DDT "C5'"  C5*  C 0 1 Y N N 15.726 36.401 27.122 -0.860 0.207  -5.189  "C5'"  DDT 38 
DDT "C6'"  C6*  C 0 1 Y N N 15.568 35.036 27.163 -0.909 1.550  -4.968  "C6'"  DDT 39 
DDT "C7'"  C7*  C 0 1 Y N N 16.682 34.171 26.967 -0.100 2.425  -5.689  "C7'"  DDT 40 
DDT "C8'"  C8*  C 0 1 Y N N 17.941 34.683 26.749 0.762  1.962  -6.636  "C8'"  DDT 41 
DDT C8X    C8A* C 0 1 Y N N 18.154 36.101 26.738 0.840  0.584  -6.891  C8X    DDT 42 
DDT "C9'"  C9*  C 0 1 N N N 21.797 36.424 25.636 3.927  0.527  -8.319  "C9'"  DDT 43 
DDT "CA'"  C10* C 0 1 N N N 20.982 34.781 27.341 2.294  0.634  -10.016 "CA'"  DDT 44 
DDT "N1'"  N1*  N 0 1 N N N 20.662 35.949 26.471 2.540  0.925  -8.598  "N1'"  DDT 45 
DDT HC2    HC2  H 0 1 N N N 15.913 41.076 28.795 -0.743 -0.476 9.171   HC2    DDT 46 
DDT HC3    HC3  H 0 1 N N N 16.698 40.722 31.134 -2.336 -0.945 7.361   HC3    DDT 47 
DDT HC4    HC4  H 0 1 N N N 15.199 41.174 33.029 -1.595 -1.077 5.047   HC4    DDT 48 
DDT HC6    HC6  H 0 1 N N N 10.775 43.051 33.519 2.593  -0.616 2.889   HC6    DDT 49 
DDT HC7    HC7  H 0 1 N N N 10.042 43.598 31.192 4.199  -0.136 4.687   HC7    DDT 50 
DDT HC8    HC8  H 0 1 N N N 11.494 43.064 29.294 3.469  0.007  7.007   HC8    DDT 51 
DDT HC91   1HC9 H 0 0 N N N 12.598 40.382 27.107 2.055  1.419  10.384  HC91   DDT 52 
DDT HC92   2HC9 H 0 0 N N N 11.802 41.969 26.837 1.381  1.979  8.834   HC92   DDT 53 
DDT HC93   3HC9 H 0 0 N N N 11.699 41.175 28.445 0.374  1.025  9.950   HC93   DDT 54 
DDT H101   1H10 H 0 0 N N N 15.225 41.131 26.988 2.005  -2.089 9.467   H101   DDT 55 
DDT H102   2H10 H 0 0 N N N 15.230 42.928 26.983 2.277  -0.924 10.785  H102   DDT 56 
DDT H103   3H10 H 0 0 N N N 14.097 42.030 25.917 0.627  -1.221 10.187  H103   DDT 57 
DDT HC11   HC11 H 0 0 N N N 11.644 39.360 33.735 0.249  1.456  2.143   HC11   DDT 58 
DDT H131   1H13 H 0 0 N N N 12.192 36.927 33.943 -2.676 2.084  1.539   H131   DDT 59 
DDT H132   2H13 H 0 0 N N N 13.842 37.385 34.529 -1.274 3.025  0.975   H132   DDT 60 
DDT HC15   HC15 H 0 0 N N N 11.476 38.413 31.795 -3.136 -0.120 0.639   HC15   DDT 61 
DDT HC16   HC16 H 0 0 N N N 12.142 38.663 29.410 -2.888 -1.646 -1.275  HC16   DDT 62 
DDT HC18   HC18 H 0 0 N N N 16.203 37.576 30.462 0.476  0.613  -2.631  HC18   DDT 63 
DDT HC19   HC19 H 0 0 N N N 15.519 37.325 32.851 0.217  2.138  -0.716  HC19   DDT 64 
DDT H      H    H 0 1 N N N 13.955 39.958 35.379 -2.210 0.029  3.005   H      DDT 65 
DDT HXT    HXT  H 0 1 N N N 10.446 39.197 36.947 -2.036 2.841  5.248   HXT    DDT 66 
DDT "H2'1" 1H2* H 0 0 N N N 20.519 38.534 26.221 2.441  -1.690 -8.827  "H2'1" DDT 67 
DDT "H3'1" 1H3* H 0 0 N N N 18.528 40.011 26.345 1.006  -3.218 -7.546  "H3'1" DDT 68 
DDT "H4'1" 1H4* H 0 0 N N N 16.318 39.034 26.796 -0.529 -2.373 -5.860  "H4'1" DDT 69 
DDT "H6'1" 1H6* H 0 0 N N N 14.590 34.616 27.346 -1.585 1.942  -4.223  "H6'1" DDT 70 
DDT "H7'1" 1H7* H 0 0 N N N 16.537 33.101 26.990 -0.158 3.486  -5.495  "H7'1" DDT 71 
DDT "H8'1" 1H8* H 0 0 N N N 18.772 34.013 26.585 1.384  2.652  -7.188  "H8'1" DDT 72 
DDT "H9'1" 1H9* H 0 0 N N N 22.615 35.690 25.678 4.608  1.172  -8.873  "H9'1" DDT 73 
DDT "H9'2" 2H9* H 0 0 N N N 22.153 37.392 26.018 4.124  0.621  -7.252  "H9'2" DDT 74 
DDT "H9'3" 3H9* H 0 0 N N N 21.463 36.541 24.595 4.076  -0.507 -8.627  "H9'3" DDT 75 
DDT HB1    1H** H 0 1 N N N 20.183 34.649 28.086 2.914  1.283  -10.634 HB1    DDT 76 
DDT HB2    2H** H 0 1 N N N 21.938 34.958 27.856 2.541  -0.407 -10.221 HB2    DDT 77 
DDT HB3    3H** H 0 1 N N N 21.061 33.874 26.724 1.243  0.809  -10.246 HB3    DDT 78 
# 
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 
DDT C1    C2     DOUB Y N 1  
DDT C1    C8A    SING Y N 2  
DDT C1    N1     SING N N 3  
DDT C2    C3     SING Y N 4  
DDT C2    HC2    SING N N 5  
DDT C3    C4     DOUB Y N 6  
DDT C3    HC3    SING N N 7  
DDT C4    C4A    SING Y N 8  
DDT C4    HC4    SING N N 9  
DDT C4A   C5     DOUB Y N 10 
DDT C4A   C8A    SING Y N 11 
DDT C5    C6     SING Y N 12 
DDT C5    S      SING N N 13 
DDT C6    C7     DOUB Y N 14 
DDT C6    HC6    SING N N 15 
DDT C7    C8     SING Y N 16 
DDT C7    HC7    SING N N 17 
DDT C8    C8A    DOUB Y N 18 
DDT C8    HC8    SING N N 19 
DDT C9    N1     SING N N 20 
DDT C9    HC91   SING N N 21 
DDT C9    HC92   SING N N 22 
DDT C9    HC93   SING N N 23 
DDT C10   N1     SING N N 24 
DDT C10   H101   SING N N 25 
DDT C10   H102   SING N N 26 
DDT C10   H103   SING N N 27 
DDT C11   C12    SING N N 28 
DDT C11   C13    SING N N 29 
DDT C11   N      SING N N 30 
DDT C11   HC11   SING N N 31 
DDT C12   OC1    DOUB N N 32 
DDT C12   OC2    SING N N 33 
DDT C13   C14    SING N N 34 
DDT C13   H131   SING N N 35 
DDT C13   H132   SING N N 36 
DDT C14   C15    DOUB Y N 37 
DDT C14   C19    SING Y N 38 
DDT C15   C16    SING Y N 39 
DDT C15   HC15   SING N N 40 
DDT C16   C17    DOUB Y N 41 
DDT C16   HC16   SING N N 42 
DDT C17   C18    SING Y N 43 
DDT C17   O      SING N N 44 
DDT C18   C19    DOUB Y N 45 
DDT C18   HC18   SING N N 46 
DDT C19   HC19   SING N N 47 
DDT S     O1     DOUB N N 48 
DDT S     O2     DOUB N N 49 
DDT S     N      SING N N 50 
DDT N     H      SING N N 51 
DDT OC2   HXT    SING N N 52 
DDT O     "S'"   SING N N 53 
DDT "S'"  "O1'"  DOUB N N 54 
DDT "S'"  "O2'"  DOUB N N 55 
DDT "S'"  "C5'"  SING N N 56 
DDT "C1'" "C2'"  DOUB Y N 57 
DDT "C1'" C8X    SING Y N 58 
DDT "C1'" "N1'"  SING N N 59 
DDT "C2'" "C3'"  SING Y N 60 
DDT "C2'" "H2'1" SING N N 61 
DDT "C3'" "C4'"  DOUB Y N 62 
DDT "C3'" "H3'1" SING N N 63 
DDT "C4'" C4X    SING Y N 64 
DDT "C4'" "H4'1" SING N N 65 
DDT C4X   "C5'"  DOUB Y N 66 
DDT C4X   C8X    SING Y N 67 
DDT "C5'" "C6'"  SING Y N 68 
DDT "C6'" "C7'"  DOUB Y N 69 
DDT "C6'" "H6'1" SING N N 70 
DDT "C7'" "C8'"  SING Y N 71 
DDT "C7'" "H7'1" SING N N 72 
DDT "C8'" C8X    DOUB Y N 73 
DDT "C8'" "H8'1" SING N N 74 
DDT "C9'" "N1'"  SING N N 75 
DDT "C9'" "H9'1" SING N N 76 
DDT "C9'" "H9'2" SING N N 77 
DDT "C9'" "H9'3" SING N N 78 
DDT "CA'" "N1'"  SING N N 79 
DDT "CA'" HB1    SING N N 80 
DDT "CA'" HB2    SING N N 81 
DDT "CA'" HB3    SING N N 82 
# 
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 
DDT SMILES           ACDLabs              10.04 O=S(=O)(Oc1ccc(cc1)CC(C(=O)O)NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)c5c4cccc(N(C)C)c4ccc5 
DDT InChI            InChI                1.02b 
InChI=1/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1/f/h37H 
DDT InChIKey         InChI                1.02b LUBOPDUYHWABFG-MSAHMZBFDL 
DDT SMILES_CANONICAL CACTVS               3.341 CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccc(O[S](=O)(=O)c4cccc5c(cccc45)N(C)C)cc3)C(O)=O 
DDT SMILES           CACTVS               3.341 CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](Cc3ccc(O[S](=O)(=O)c4cccc5c(cccc45)N(C)C)cc3)C(O)=O 
DDT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3ccc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)C(=O)O 
DDT SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NC(Cc3ccc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)C(=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 
DDT "SYSTEMATIC NAME" ACDLabs              10.04 N,O-bis{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-tyrosine                                                                 
DDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-3-[4-(5-dimethylaminonaphthalen-1-yl)sulfonyloxyphenyl]propanoic acid" 
# 
