data_T2T
# 
_chem_comp.id                                    T2T 
_chem_comp.name                                  
;[(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4-METHOXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL-3-OXOPROPYL]-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C25 H36 N5 O13 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-12 
_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                        645.553 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     T2T 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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                  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 
T2T P      P    P 0 1 N N N 6.177  3.383  8.074  3.142  -1.904 -11.152 P      T2T 1  
T2T OP1    O1P  O 0 1 N N N 7.448  3.347  7.300  3.020  -1.857 -12.647 OP1    T2T 2  
T2T OP2    O2P  O 0 1 N N N 6.216  3.476  9.566  2.277  -3.061 -10.424 OP2    T2T 3  
T2T C4     C4   C 0 1 N N N 1.961  9.854  12.541 8.008  -4.601 -7.139  C4     T2T 4  
T2T N3     N3   N 0 1 N N N 1.335  10.948 11.971 7.100  -5.593 -7.477  N3     T2T 5  
T2T C2     C2   C 0 1 N N N 1.726  11.632 10.842 5.744  -5.644 -7.135  C2     T2T 6  
T2T N1     N1   N 0 1 N N N 2.869  11.157 10.244 5.278  -4.557 -6.362  N1     T2T 7  
T2T C6     C6   C 0 1 N N N 3.538  10.066 10.750 6.149  -3.537 -5.996  C6     T2T 8  
T2T C5     C5   C 0 1 N N N 3.151  9.396  11.843 7.445  -3.490 -6.325  C5     T2T 9  
T2T "O5'"  O5*  O 0 1 N N N 5.323  4.591  7.484  2.694  -0.551 -10.386 "O5'"  T2T 10 
T2T "C5'"  C5*  C 0 1 N N N 5.353  4.887  6.090  2.779  -0.516 -8.970  "C5'"  T2T 11 
T2T C4X    C4X  C 0 1 N N S 4.921  6.315  5.858  2.310  0.844  -8.484  C4X    T2T 12 
T2T O4X    O4X  O 0 1 N N N 3.503  6.454  6.146  0.937  1.039  -8.870  O4X    T2T 13 
T2T C1X    C1X  C 0 1 N N R 3.250  7.755  6.657  0.247  1.701  -7.799  C1X    T2T 14 
T2T N1B    N1B  N 0 1 N N N 2.470  7.638  7.916  -0.743 0.799  -7.276  N1B    T2T 15 
T2T C6B    C6B  C 0 1 N N N 2.741  6.660  8.854  -0.478 -0.564 -7.306  C6B    T2T 16 
T2T C2B    C2B  C 0 1 N N N 1.451  8.548  8.102  -1.957 1.278  -6.740  C2B    T2T 17 
T2T O2B    O2B  O 0 1 N N N 1.208  9.446  7.299  -2.259 2.471  -6.682  O2B    T2T 18 
T2T N3B    N3B  N 0 1 N N N 0.728  8.371  9.266  -2.826 0.288  -6.266  N3B    T2T 19 
T2T C4B    C4B  C 0 1 N N N 0.933  7.409  10.246 -2.613 -1.082 -6.273  C4B    T2T 20 
T2T O4B    O4B  O 0 1 N N N 0.195  7.364  11.247 -3.423 -1.897 -5.839  O4B    T2T 21 
T2T C5B    C5B  C 0 1 N N N 2.040  6.507  9.995  -1.311 -1.508 -6.851  C5B    T2T 22 
T2T CAB    CAB  C 0 1 N N N 2.353  5.457  11.014 -1.007 -2.971 -6.893  CAB    T2T 23 
T2T C2X    C2X  C 0 1 N N N 4.593  8.486  6.777  1.294  2.078  -6.764  C2X    T2T 24 
T2T C3X    C3X  C 0 1 N N S 5.579  7.319  6.790  2.345  1.002  -6.967  C3X    T2T 25 
T2T CH2    CH2  C 0 1 N N N 7.074  7.530  6.450  3.710  1.371  -6.413  CH2    T2T 26 
T2T CP     CP   C 0 1 N N S 7.309  8.779  5.576  3.687  1.618  -4.894  CP     T2T 27 
T2T C2P    C2P  C 0 1 N N N 8.646  8.643  4.859  5.081  2.005  -4.397  C2P    T2T 28 
T2T CX     CX   C 0 1 N N N 7.344  10.019 6.462  3.216  0.388  -4.117  CX     T2T 29 
T2T OX     OX   O 0 1 N N N 7.928  11.030 6.080  2.223  0.395  -3.393  OX     T2T 30 
T2T N5X    N5X  N 0 1 N N N 6.826  9.958  7.777  4.016  -0.722 -4.349  N5X    T2T 31 
T2T C5X    C5X  C 0 1 N N N 6.864  11.155 8.652  3.752  -2.007 -3.746  C5X    T2T 32 
T2T "C4'"  C4*  C 0 1 N N R 5.622  11.967 8.411  2.839  -2.850 -4.627  "C4'"  T2T 33 
T2T "O4'"  O4*  O 0 1 N N N 4.458  11.107 8.514  3.520  -3.095 -5.877  "O4'"  T2T 34 
T2T "C1'"  C1*  C 0 1 N N R 3.368  11.847 9.037  3.910  -4.477 -5.937  "C1'"  T2T 35 
T2T O2     O2   O 0 1 N N N 1.102  12.588 10.409 5.031  -6.583 -7.496  O2     T2T 36 
T2T O4     O4   O 0 1 N N N 1.500  9.339  13.574 9.189  -4.618 -7.475  O4     T2T 37 
T2T C5A    C5A  C 0 1 N N N 3.886  8.202  12.362 8.363  -2.381 -5.920  C5A    T2T 38 
T2T "C2'"  C2*  C 0 1 N N R 3.852  13.285 9.265  3.700  -5.047 -4.545  "C2'"  T2T 39 
T2T "O2'"  O2*  O 0 1 N N N 3.514  14.061 8.131  3.409  -6.430 -4.563  "O2'"  T2T 40 
T2T CH3    CH3  C 0 1 N N N 1.981  14.047 8.010  3.092  -6.921 -3.264  CH3    T2T 41 
T2T "C3'"  C3*  C 0 1 N N R 5.364  13.091 9.402  2.535  -4.222 -4.040  "C3'"  T2T 42 
T2T "O3'"  O3*  O 0 1 N N N 6.097  14.254 8.994  1.314  -4.685 -4.614  "O3'"  T2T 43 
T2T OP3    O3P  O 0 1 N Y N ?      ?      ?      4.640  -2.154 -10.596 OP3    T2T 44 
T2T HOP2   2HOP H 0 0 N N N 7.119  3.496  9.859  2.329  -3.979 -10.767 HOP2   T2T 45 
T2T HN3    HN3  H 0 1 N N N 0.509  11.278 12.428 7.456  -6.365 -8.033  HN3    T2T 46 
T2T H6     H6   H 0 1 N N N 4.427  9.731  10.236 5.698  -2.746 -5.404  H6     T2T 47 
T2T "H5'"  1H5* H 0 1 N N N 4.666  4.210  5.561  2.148  -1.306 -8.556  "H5'"  T2T 48 
T2T "H5''" 2H5* H 0 0 N N N 6.376  4.750  5.711  3.816  -0.688 -8.672  "H5''" T2T 49 
T2T H4X    H4X  H 0 1 N N N 5.199  6.520  4.814  2.899  1.627  -8.976  H4X    T2T 50 
T2T H1X    H1X  H 0 1 N N N 2.626  8.367  5.989  -0.282 2.575  -8.189  H1X    T2T 51 
T2T H6B    H6B  H 0 1 N N N 3.559  5.981  8.662  0.482  -0.833 -7.736  H6B    T2T 52 
T2T H3B    H3B  H 0 1 N N N -0.028 9.007  9.420  -3.708 0.610  -5.876  H3B    T2T 53 
T2T HAB1   1HAB H 0 0 N N N 2.108  4.466  10.606 -0.205 -3.160 -7.607  HAB1   T2T 54 
T2T HAB2   2HAB H 0 0 N N N 1.758  5.638  11.921 -1.896 -3.524 -7.195  HAB2   T2T 55 
T2T HAB3   3HAB H 0 0 N N N 3.424  5.496  11.264 -0.697 -3.311 -5.906  HAB3   T2T 56 
T2T H2X1   1H2X H 0 0 N N N 4.666  9.139  7.659  0.909  2.119  -5.741  H2X1   T2T 57 
T2T H2X2   2H2X H 0 0 N N N 4.770  9.170  5.934  1.717  3.061  -7.010  H2X2   T2T 58 
T2T H3X    H3X  H 0 1 N N N 5.719  7.020  7.839  2.006  0.077  -6.484  H3X    T2T 59 
T2T HH21   1HH2 H 0 0 N N N 7.417  6.653  5.882  4.053  2.282  -6.922  HH21   T2T 60 
T2T HH22   2HH2 H 0 0 N N N 7.632  7.652  7.390  4.430  0.581  -6.663  HH22   T2T 61 
T2T H1P    H1P  H 0 1 N N N 6.583  8.867  4.896  3.000  2.448  -4.683  H1P    T2T 62 
T2T H2P1   1H2P H 0 0 N N N 9.142  7.716  5.181  5.800  1.196  -4.567  H2P1   T2T 63 
T2T H2P2   2H2P H 0 0 N N N 9.283  9.505  5.106  5.445  2.900  -4.913  H2P2   T2T 64 
T2T H2P3   3H2P H 0 0 N N N 8.478  8.610  3.772  5.076  2.219  -3.323  H2P3   T2T 65 
T2T H5X    H5X  H 0 1 N N N 6.433  9.104  8.118  4.800  -0.650 -4.991  H5X    T2T 66 
T2T H5X1   1H5X H 0 0 N N N 7.756  11.758 8.424  4.712  -2.510 -3.598  H5X1   T2T 67 
T2T H5X2   2H5X H 0 0 N N N 6.905  10.843 9.706  3.293  -1.829 -2.769  H5X2   T2T 68 
T2T "H4'"  H4*  H 0 1 N N N 5.786  12.410 7.418  1.928  -2.285 -4.850  "H4'"  T2T 69 
T2T "H1'"  H1*  H 0 1 N N N 2.510  11.907 8.351  3.303  -4.983 -6.695  "H1'"  T2T 70 
T2T H5A1   1H5A H 0 0 N N N 3.788  7.372  11.647 7.921  -1.821 -5.097  H5A1   T2T 71 
T2T H5A2   2H5A H 0 0 N N N 3.461  7.903  13.332 8.528  -1.713 -6.764  H5A2   T2T 72 
T2T H5A3   3H5A H 0 0 N N N 4.950  8.452  12.489 9.320  -2.793 -5.603  H5A3   T2T 73 
T2T "H2'"  H2*  H 0 1 N N N 3.416  13.804 10.131 4.581  -4.882 -3.914  "H2'"  T2T 74 
T2T HH31   1HH3 H 0 0 N N N 1.665  13.145 7.465  3.185  -8.009 -3.252  HH31   T2T 75 
T2T HH32   2HH3 H 0 0 N N N 1.648  14.942 7.464  2.071  -6.629 -3.003  HH32   T2T 76 
T2T HH33   3HH3 H 0 0 N N N 1.533  14.044 9.015  3.788  -6.489 -2.541  HH33   T2T 77 
T2T "H3'"  H3*  H 0 1 N N N 5.674  12.890 10.438 2.421  -4.235 -2.953  "H3'"  T2T 78 
T2T "HO3'" H3T  H 0 0 N Y N 5.502  14.989 8.904  0.861  -5.192 -3.923  "HO3'" T2T 79 
T2T HOP3   3HOP H 0 0 N N N -0.811 0.023  0.494  5.175  -2.879 -10.983 HOP3   T2T 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 
T2T P     OP1    DOUB N N 1  
T2T P     OP2    SING N N 2  
T2T P     "O5'"  SING N N 3  
T2T P     OP3    SING N N 4  
T2T OP2   HOP2   SING N N 5  
T2T C4    N3     SING N N 6  
T2T C4    C5     SING N N 7  
T2T C4    O4     DOUB N N 8  
T2T N3    C2     SING N N 9  
T2T N3    HN3    SING N N 10 
T2T C2    N1     SING N N 11 
T2T C2    O2     DOUB N N 12 
T2T N1    C6     SING N N 13 
T2T N1    "C1'"  SING N N 14 
T2T C6    C5     DOUB N N 15 
T2T C6    H6     SING N N 16 
T2T C5    C5A    SING N N 17 
T2T "O5'" "C5'"  SING N N 18 
T2T "C5'" C4X    SING N N 19 
T2T "C5'" "H5'"  SING N N 20 
T2T "C5'" "H5''" SING N N 21 
T2T C4X   O4X    SING N N 22 
T2T C4X   C3X    SING N N 23 
T2T C4X   H4X    SING N N 24 
T2T O4X   C1X    SING N N 25 
T2T C1X   N1B    SING N N 26 
T2T C1X   C2X    SING N N 27 
T2T C1X   H1X    SING N N 28 
T2T N1B   C6B    SING N N 29 
T2T N1B   C2B    SING N N 30 
T2T C6B   C5B    DOUB N N 31 
T2T C6B   H6B    SING N N 32 
T2T C2B   O2B    DOUB N N 33 
T2T C2B   N3B    SING N N 34 
T2T N3B   C4B    SING N N 35 
T2T N3B   H3B    SING N N 36 
T2T C4B   O4B    DOUB N N 37 
T2T C4B   C5B    SING N N 38 
T2T C5B   CAB    SING N N 39 
T2T CAB   HAB1   SING N N 40 
T2T CAB   HAB2   SING N N 41 
T2T CAB   HAB3   SING N N 42 
T2T C2X   C3X    SING N N 43 
T2T C2X   H2X1   SING N N 44 
T2T C2X   H2X2   SING N N 45 
T2T C3X   CH2    SING N N 46 
T2T C3X   H3X    SING N N 47 
T2T CH2   CP     SING N N 48 
T2T CH2   HH21   SING N N 49 
T2T CH2   HH22   SING N N 50 
T2T CP    C2P    SING N N 51 
T2T CP    CX     SING N N 52 
T2T CP    H1P    SING N N 53 
T2T C2P   H2P1   SING N N 54 
T2T C2P   H2P2   SING N N 55 
T2T C2P   H2P3   SING N N 56 
T2T CX    OX     DOUB N N 57 
T2T CX    N5X    SING N N 58 
T2T N5X   C5X    SING N N 59 
T2T N5X   H5X    SING N N 60 
T2T C5X   "C4'"  SING N N 61 
T2T C5X   H5X1   SING N N 62 
T2T C5X   H5X2   SING N N 63 
T2T "C4'" "O4'"  SING N N 64 
T2T "C4'" "C3'"  SING N N 65 
T2T "C4'" "H4'"  SING N N 66 
T2T "O4'" "C1'"  SING N N 67 
T2T "C1'" "C2'"  SING N N 68 
T2T "C1'" "H1'"  SING N N 69 
T2T C5A   H5A1   SING N N 70 
T2T C5A   H5A2   SING N N 71 
T2T C5A   H5A3   SING N N 72 
T2T "C2'" "O2'"  SING N N 73 
T2T "C2'" "C3'"  SING N N 74 
T2T "C2'" "H2'"  SING N N 75 
T2T "O2'" CH3    SING N N 76 
T2T CH3   HH31   SING N N 77 
T2T CH3   HH32   SING N N 78 
T2T CH3   HH33   SING N N 79 
T2T "C3'" "O3'"  SING N N 80 
T2T "C3'" "H3'"  SING N N 81 
T2T "O3'" "HO3'" SING N N 82 
T2T OP3   HOP3   SING N N 83 
# 
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 
T2T SMILES           ACDLabs              10.04 "O=C1C(=CN(C(=O)N1)C2OC(COP(=O)(O)O)C(C2)CC(C(=O)NCC4OC(N3C(=O)NC(=O)C(=C3)C)C(OC)C4O)C)C" 
T2T InChI            InChI                1.02b 
;InChI=1/C25H36N5O13P/c1-11(5-14-6-17(42-16(14)10-41-44(37,38)39)29-8-12(2)21(33)27-24(29)35)20(32)26-7-15-18(31)19(40-4)23(43-15)30-9-13(3)22(34)28-25(30)36/h8-9,11,14-19,23,31H,5-7,10H2,1-4H3,(H,26,32)(H,27,33,35)(H,28,34,36)(H2,37,38,39)/t11-,14-,15+,16+,17+,18+,19+,23+/m0/s1/f/h26-28,37-38H
;
T2T InChIKey         InChI                1.02b ATFPAUAOEANBDJ-MCYRHFMJDF 
T2T SMILES_CANONICAL CACTVS               3.341 "CO[C@@H]1[C@H](O)[C@@H](CNC(=O)[C@@H](C)C[C@H]2C[C@@H](O[C@@H]2CO[P](O)(O)=O)N3C=C(C)C(=O)NC3=O)O[C@H]1N4C=C(C)C(=O)NC4=O" 
T2T SMILES           CACTVS               3.341 "CO[CH]1[CH](O)[CH](CNC(=O)[CH](C)C[CH]2C[CH](O[CH]2CO[P](O)(O)=O)N3C=C(C)C(=O)NC3=O)O[CH]1N4C=C(C)C(=O)NC4=O" 
T2T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)C[C@H](C)C(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=C(C(=O)NC4=O)C)OC)O" 
T2T SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)CC(C)C(=O)NCC3C(C(C(O3)N4C=C(C(=O)NC4=O)C)OC)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 
T2T "SYSTEMATIC NAME" ACDLabs              10.04 
;[(2S,3S,5R)-3-[(2S)-3-({[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl}amino)-2-methyl-3-oxopropyl]-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
;
T2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(2S,3S,5R)-3-[(2S)-3-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methylamino]-2-methyl-3-oxo-propyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
