data_TT
# 
_chem_comp.id                                    TT 
_chem_comp.name                                  
"[(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-15A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-9,12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-TETRAAZACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]METHYL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C21 H29 N4 O13 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-23 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        576.448 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     TT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TT P      P    P 0 1 N N N 99.230  56.672 -16.708 -3.588 -2.215 -3.167 P      TT 1  
TT O1P    O1P  O 0 1 N N N 99.822  55.691 -17.682 -4.127 -1.744 -1.717 O1P    TT 2  
TT O2P    O2P  O 0 1 N N N 98.169  56.225 -15.751 -4.537 -1.991 -4.308 O2P    TT 3  
TT "O5'"  O5*  O 0 1 N N N 100.376 57.597 -16.078 -2.160 -1.466 -3.308 "O5'"  TT 4  
TT "C5'"  C5*  C 0 1 N N N 100.057 58.646 -15.174 -1.207 -1.627 -2.273 "C5'"  TT 5  
TT "C4'"  C4*  C 0 1 N N R 100.810 58.436 -13.879 0.041  -0.833 -2.635 "C4'"  TT 6  
TT "O4'"  O4*  O 0 1 N N N 100.100 59.118 -12.789 -0.302 0.568  -2.746 "O4'"  TT 7  
TT "C3'"  C3*  C 0 1 N N S 100.876 56.954 -13.474 1.136  -0.930 -1.571 "C3'"  TT 8  
TT "O3'"  O3*  O 0 1 N N N 102.070 56.685 -12.721 2.372  -0.827 -2.281 "O3'"  TT 9  
TT "C2'"  C2*  C 0 1 N N N 99.623  56.806 -12.637 0.817  0.260  -0.684 "C2'"  TT 10 
TT "C1'"  C1*  C 0 1 N N R 99.531  58.150 -11.904 0.360  1.297  -1.694 "C1'"  TT 11 
TT N1     N1   N 0 1 N N N 98.146  58.564 -11.488 -0.493 2.351  -1.114 N1     TT 12 
TT C2     C2   C 0 1 N N N 97.969  59.771 -10.820 -1.864 2.091  -0.915 C2     TT 13 
TT O2     O2   O 0 1 N N N 98.895  60.518 -10.531 -2.455 1.095  -1.342 O2     TT 14 
TT N3     N3   N 0 1 N N N 96.655  60.066 -10.491 -2.586 3.038  -0.184 N3     TT 15 
TT C4     C4   C 0 1 N N N 95.522  59.307 -10.766 -2.188 4.273  0.310  C4     TT 16 
TT O4     O4   O 0 1 N N N 94.371  59.743 -10.475 -2.968 5.016  0.914  O4     TT 17 
TT C5     C5   C 0 1 N N R 95.808  58.012 -11.411 -0.731 4.618  0.036  C5     TT 18 
TT C5A    C5A  C 0 1 N N N 94.954  57.980 -12.641 -0.107 5.253  1.290  C5A    TT 19 
TT C6     C6   C 0 1 N N R 97.061  57.700 -11.688 0.219  3.489  -0.433 C6     TT 20 
TT C7     C7   C 0 1 N N N 102.170 55.431 -12.150 3.531  -0.610 -1.487 C7     TT 21 
TT O5R    O5R  O 0 1 N N N 101.555 55.414 -10.886 3.966  0.746  -1.590 O5R    TT 22 
TT C5R    C5R  C 0 1 N N N 101.768 56.597 -10.134 4.605  1.001  -2.844 C5R    TT 23 
TT C4R    C4R  C 0 1 N N R 100.869 56.597 -8.923  4.595  2.493  -3.165 C4R    TT 24 
TT O4R    O4R  O 0 1 N N N 99.573  57.259 -8.935  3.235  2.872  -3.475 O4R    TT 25 
TT C3R    C3R  C 0 1 N N S 100.511 55.148 -8.672  5.058  3.395  -2.026 C3R    TT 26 
TT O3R    O3R  O 0 1 N N N 100.217 55.199 -7.303  5.867  4.447  -2.549 O3R    TT 27 
TT C2R    C2R  C 0 1 N N N 99.205  54.955 -9.430  3.772  3.999  -1.507 C2R    TT 28 
TT C1R    C1R  C 0 1 N N R 98.605  56.238 -8.915  2.929  4.091  -2.773 C1R    TT 29 
TT N1T    N1T  N 0 1 N N N 97.287  56.730 -9.165  1.473  4.246  -2.612 N1T    TT 30 
TT C2T    C2T  C 0 1 N N N 96.572  57.098 -8.017  0.687  4.270  -3.779 C2T    TT 31 
TT O2T    O2T  O 0 1 N N N 97.065  57.328 -6.884  1.122  4.005  -4.904 O2T    TT 32 
TT N3T    N3T  N 0 1 N N N 95.247  57.180 -8.254  -0.652 4.643  -3.616 N3T    TT 33 
TT C4T    C4T  C 0 1 N N N 94.615  56.925 -9.468  -1.286 5.211  -2.511 C4T    TT 34 
TT O4T    O4T  O 0 1 N N N 93.397  56.887 -9.520  -2.469 5.565  -2.556 O4T    TT 35 
TT C5M    C5M  C 0 1 N N N 94.798  55.627 -11.419 -0.105 6.859  -1.061 C5M    TT 36 
TT C6T    C6T  C 0 1 N N S 96.749  56.668 -10.441 0.933  4.586  -1.276 C6T    TT 37 
TT C5T    C5T  C 0 1 N N S 95.450  56.724 -10.631 -0.382 5.378  -1.279 C5T    TT 38 
TT OXT    OXT  O 0 1 N N N 98.449  57.720 -17.627 -3.166 -3.757 -2.923 OXT    TT 39 
TT H1P    H1P  H 0 1 N N N 99.947  56.115 -18.523 -5.024 -2.020 -1.431 H1P    TT 40 
TT "H5'1" 1H5* H 0 0 N N N 98.958  58.745 -15.013 -1.626 -1.256 -1.337 "H5'1" TT 41 
TT "H5'2" 2H5* H 0 0 N N N 100.244 59.654 -15.613 -0.960 -2.684 -2.172 "H5'2" TT 42 
TT "H4'"  H4*  H 0 1 N N N 101.840 58.832 -14.043 0.392  -1.162 -3.619 "H4'"  TT 43 
TT "H3'"  H3*  H 0 1 N N N 100.918 56.240 -14.330 1.128  -1.883 -1.033 "H3'"  TT 44 
TT "H1'"  H1*  H 0 1 N N N 100.077 58.060 -10.936 1.231  1.766  -2.151 "H1'"  TT 45 
TT "H2'1" 1H2* H 0 0 N N N 99.613  55.912 -11.970 -0.003 -0.003 -0.004 "H2'1" TT 46 
TT "H2'2" 2H2* H 0 0 N N N 98.710  56.528 -13.214 1.645  0.631  -0.076 "H2'2" TT 47 
TT H7C1   1H7C H 0 0 N N N 103.228 55.081 -12.101 4.324  -1.281 -1.837 H7C1   TT 48 
TT H7C2   2H7C H 0 0 N N N 101.763 54.637 -12.819 3.351  -0.848 -0.433 H7C2   TT 49 
TT H6     H6   H 0 1 N N N 97.402  57.487 -12.728 0.846  3.100  0.378  H6     TT 50 
TT H3     H3   H 0 1 N N N 96.505  60.941 -9.989  -3.563 2.805  -0.026 H3     TT 51 
TT H5A1   1H5A H 0 0 N N N 95.025  56.997 -13.163 0.791  4.708  1.596  H5A1   TT 52 
TT H5A2   2H5A H 0 0 N N N 95.370  58.631 -13.445 0.170  6.294  1.097  H5A2   TT 53 
TT H5A3   3H5A H 0 0 N N N 93.896  58.243 -12.407 -0.820 5.234  2.119  H5A3   TT 54 
TT H6T    H6T  H 0 1 N N N 97.306  55.702 -10.467 1.671  5.147  -0.687 H6T    TT 55 
TT H5R1   1H5R H 0 0 N N N 101.641 57.516 -10.752 4.089  0.462  -3.648 H5R1   TT 56 
TT H5R2   2H5R H 0 0 N N N 102.840 56.734 -9.861  5.635  0.637  -2.778 H5R2   TT 57 
TT H4R    H4R  H 0 1 N N N 101.476 57.172 -8.185  5.185  2.661  -4.073 H4R    TT 58 
TT H3R    H3R  H 0 1 N N N 101.258 54.369 -8.953  5.644  2.884  -1.257 H3R    TT 59 
TT H1R    H1R  H 0 1 N N N 98.299  55.830 -7.924  3.270  4.922  -3.406 H1R    TT 60 
TT HA     HA   H 0 1 N N N 99.992  54.290 -7.146  6.575  4.596  -1.904 HA     TT 61 
TT H2R1   1H2R H 0 0 N N N 98.639  54.006 -9.280  3.314  3.311  -0.786 H2R1   TT 62 
TT H2R2   2H2R H 0 0 N N N 99.250  54.794 -10.532 3.912  4.975  -1.033 H2R2   TT 63 
TT H3T    H3T  H 0 1 N Y N 94.679  57.456 -7.453  -1.224 4.577  -4.454 H3T    TT 64 
TT H5M1   1H5M H 0 0 N N N 95.431  55.369 -12.300 -0.519 7.451  -1.883 H5M1   TT 65 
TT H5M2   2H5M H 0 0 N N N 93.889  56.021 -11.931 -0.564 7.198  -0.128 H5M2   TT 66 
TT H5M3   3H5M H 0 0 N N N 94.540  54.699 -10.857 0.971  7.052  -1.006 H5M3   TT 67 
TT HXT    HXT  H 0 1 N N N 98.294  58.518 -17.136 -3.867 -4.443 -2.896 HXT    TT 68 
# 
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 
TT P     O1P    SING N N 1  
TT P     O2P    DOUB N N 2  
TT P     "O5'"  SING N N 3  
TT P     OXT    SING N N 4  
TT O1P   H1P    SING N N 5  
TT "O5'" "C5'"  SING N N 6  
TT "C5'" "C4'"  SING N N 7  
TT "C5'" "H5'1" SING N N 8  
TT "C5'" "H5'2" SING N N 9  
TT "C4'" "O4'"  SING N N 10 
TT "C4'" "C3'"  SING N N 11 
TT "C4'" "H4'"  SING N N 12 
TT "O4'" "C1'"  SING N N 13 
TT "C3'" "O3'"  SING N N 14 
TT "C3'" "C2'"  SING N N 15 
TT "C3'" "H3'"  SING N N 16 
TT "O3'" C7     SING N N 17 
TT "C2'" "C1'"  SING N N 18 
TT "C2'" "H2'1" SING N N 19 
TT "C2'" "H2'2" SING N N 20 
TT "C1'" N1     SING N N 21 
TT "C1'" "H1'"  SING N N 22 
TT N1    C2     SING N N 23 
TT N1    C6     SING N N 24 
TT C2    O2     DOUB N N 25 
TT C2    N3     SING N N 26 
TT N3    C4     SING N N 27 
TT N3    H3     SING N N 28 
TT C4    O4     DOUB N N 29 
TT C4    C5     SING N N 30 
TT C5    C5A    SING N N 31 
TT C5    C6     SING N N 32 
TT C5    C5T    SING N N 33 
TT C5A   H5A1   SING N N 34 
TT C5A   H5A2   SING N N 35 
TT C5A   H5A3   SING N N 36 
TT C6    C6T    SING N N 37 
TT C6    H6     SING N N 38 
TT C7    O5R    SING N N 39 
TT C7    H7C1   SING N N 40 
TT C7    H7C2   SING N N 41 
TT O5R   C5R    SING N N 42 
TT C5R   C4R    SING N N 43 
TT C5R   H5R1   SING N N 44 
TT C5R   H5R2   SING N N 45 
TT C4R   O4R    SING N N 46 
TT C4R   C3R    SING N N 47 
TT C4R   H4R    SING N N 48 
TT O4R   C1R    SING N N 49 
TT C3R   O3R    SING N N 50 
TT C3R   C2R    SING N N 51 
TT C3R   H3R    SING N N 52 
TT O3R   HA     SING N N 53 
TT C2R   C1R    SING N N 54 
TT C2R   H2R1   SING N N 55 
TT C2R   H2R2   SING N N 56 
TT C1R   N1T    SING N N 57 
TT C1R   H1R    SING N N 58 
TT N1T   C2T    SING N N 59 
TT N1T   C6T    SING N N 60 
TT C2T   O2T    DOUB N N 61 
TT C2T   N3T    SING N N 62 
TT N3T   C4T    SING N N 63 
TT N3T   H3T    SING N N 64 
TT C4T   O4T    DOUB N N 65 
TT C4T   C5T    SING N N 66 
TT C5M   C5T    SING N N 67 
TT C5M   H5M1   SING N N 68 
TT C5M   H5M2   SING N N 69 
TT C5M   H5M3   SING N N 70 
TT C6T   C5T    SING N N 71 
TT C6T   H6T    SING N N 72 
TT OXT   HXT    SING N N 73 
# 
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 
TT SMILES           ACDLabs              10.04 "O=C2NC(=O)C6(C)C1(C(=O)NC(=O)N3C1C6N2C5OC(COP(=O)(O)O)C(OCOCC4OC3CC4O)C5)C" 
TT InChI            InChI                1.02b 
;InChI=1/C21H29N4O13P/c1-20-14-15-21(20,2)17(28)23-19(30)25(15)13-4-9(11(38-13)6-36-39(31,32)33)35-7-34-5-10-8(26)3-12(37-10)24(14)18(29)22-16(20)27/h8-15,26H,3-7H2,1-2H3,(H,22,27,29)(H,23,28,30)(H2,31,32,33)/t8-,9-,10+,11+,12+,13+,14+,15-,20-,21+/m0/s1/f/h22-23,31-32H
;
TT InChIKey         InChI                1.02b OEDVFXVLZFMULF-YTIKSYNJDX 
TT SMILES_CANONICAL CACTVS               3.341 "C[C@]12[C@H]3[C@@H]4N([C@H]5C[C@H](OCOC[C@H]6O[C@H](C[C@@H]6O)N3C(=O)NC1=O)[C@@H](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C@]24C" 
TT SMILES           CACTVS               3.341 "C[C]12[CH]3[CH]4N([CH]5C[CH](OCOC[CH]6O[CH](C[CH]6O)N3C(=O)NC1=O)[CH](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C]24C" 
TT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@]12[C@H]3[C@H]4[C@@]1(C(=O)NC(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)OCOC[C@@H]6[C@H](C[C@H](N3C(=O)NC2=O)O6)O)C" 
TT SMILES           "OpenEye OEToolkits" 1.5.0 "CC12C3C4C1(C(=O)NC(=O)N4C5CC(C(O5)COP(=O)(O)O)OCOCC6C(CC(N3C(=O)NC2=O)O6)O)C" 
# 
_pdbx_chem_comp_identifier.comp_id           TT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
"[(1R,3R,4S,9R,10S,12R,15aS,15bR,18bR,18cS)-10-hydroxy-15a,15b-dimethyl-13,15,16,18-tetraoxohexadecahydro-8H-9,12-epoxy-1,4-methano-2,5,7-trioxa-12a,14,17,18a-tetraazacyclohexadeca[1,2,3,4-def]biphenylen-3-yl]methyl dihydrogen phosphate" 
# 
