data_T3Q
# 
_chem_comp.id                                    T3Q 
_chem_comp.name                                  "[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H27 N3 O14 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminoglucose" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-02 
_chem_comp.pdbx_modified_date                    2009-02-13 
_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                        547.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T3Q 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3FSB 
_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 
T3Q O4     O4   O 0 1 N N N 46.489 -8.906  -13.157 -7.027 -3.605 1.645  O4   T3Q 1  
T3Q C4     C4   C 0 1 N N N 45.506 -9.114  -12.399 -6.480 -2.745 0.978  C4   T3Q 2  
T3Q N3     N3   N 0 1 N N N 44.691 -10.213 -12.584 -6.067 -1.598 1.554  N3   T3Q 3  
T3Q C2     C2   C 0 1 N N N 43.647 -10.401 -11.729 -5.463 -0.647 0.817  C2   T3Q 4  
T3Q O2     O2   O 0 1 N N N 42.941 -11.373 -11.857 -5.095 0.382  1.350  O2   T3Q 5  
T3Q C5     C5   C 0 1 N N N 45.207 -8.209  -11.323 -6.268 -2.942 -0.408 C5   T3Q 6  
T3Q C5M    C5M  C 0 1 N N N 46.083 -7.009  -11.091 -6.715 -4.216 -1.075 C5M  T3Q 7  
T3Q C6     C6   C 0 1 N N N 44.145 -8.425  -10.501 -5.660 -1.972 -1.123 C6   T3Q 8  
T3Q N1     N1   N 0 1 N N N 43.358 -9.549  -10.712 -5.259 -0.820 -0.502 N1   T3Q 9  
T3Q "C1'"  C1*  C 0 1 N N R 42.208 -9.858  -9.821  -4.599 0.232  -1.278 C1*  T3Q 10 
T3Q "O4'"  O4*  O 0 1 N N N 41.717 -8.666  -9.169  -3.338 0.588  -0.671 O4*  T3Q 11 
T3Q "C2'"  C2*  C 0 1 N N N 42.676 -10.794 -8.673  -5.435 1.531  -1.243 C2*  T3Q 12 
T3Q "C3'"  C3*  C 0 1 N N S 41.817 -10.360 -7.447  -4.378 2.656  -1.178 C3*  T3Q 13 
T3Q "O3'"  O3*  O 0 1 N N N 40.594 -11.109 -7.365  -4.480 3.506  -2.323 O3*  T3Q 14 
T3Q "C4'"  C4*  C 0 1 N N R 41.516 -8.858  -7.716  -3.029 1.903  -1.181 C4*  T3Q 15 
T3Q "C5'"  C5*  C 0 1 N N N 42.527 -7.965  -6.976  -2.024 2.607  -0.266 C5*  T3Q 16 
T3Q "O5'"  O5*  O 0 1 N N N 43.868 -8.290  -7.386  -0.772 1.921  -0.317 O5*  T3Q 17 
T3Q PA     PA   P 0 1 N N S 44.956 -7.154  -6.906  0.518  2.388  0.526  PA   T3Q 18 
T3Q O1A    O1A  O 0 1 N N N 44.609 -5.807  -7.462  0.165  2.476  1.961  O1A  T3Q 19 
T3Q O2A    O2A  O 0 1 N N N 46.381 -7.695  -7.446  1.007  3.830  0.004  O2A  T3Q 20 
T3Q O3A    O3A  O 0 1 N N N 45.094 -7.090  -5.303  1.704  1.316  0.330  O3A  T3Q 21 
T3Q PB     PB   P 0 1 N N S 44.890 -5.637  -4.582  3.037  0.959  1.159  PB   T3Q 22 
T3Q O1B    O1B  O 0 1 N N N 43.557 -5.029  -4.815  2.655  0.031  2.418  O1B  T3Q 23 
T3Q O2B    O2B  O 0 1 N N N 46.012 -4.521  -4.895  3.667  2.209  1.641  O2B  T3Q 24 
T3Q O3B    O3B  O 0 1 N N N 45.014 -6.128  -3.071  4.067  0.172  0.205  O3B  T3Q 25 
T3Q O4Q    O4Q  O 0 1 N N N 45.290 -6.381  1.445   5.243  -3.625 -1.757 O4Q  T3Q 26 
T3Q C4Q    C4Q  C 0 1 N N S 46.129 -6.456  0.275   5.768  -2.636 -0.869 C4Q  T3Q 27 
T3Q C5Q    C5Q  C 0 1 N N R 45.980 -5.203  -0.627  4.863  -2.518 0.359  C5Q  T3Q 28 
T3Q O5Q    O5Q  O 0 1 N N N 46.863 -5.320  -1.759  5.358  -1.488 1.217  O5Q  T3Q 29 
T3Q C6Q    C6Q  C 0 1 N N N 46.359 -3.920  0.137   4.851  -3.849 1.114  C6Q  T3Q 30 
T3Q C3Q    C3Q  C 0 1 N N S 45.707 -7.665  -0.555  5.824  -1.283 -1.586 C3Q  T3Q 31 
T3Q N3Q    N3Q  N 0 1 N N N 45.807 -8.888  0.260   6.750  -1.367 -2.723 N3Q  T3Q 32 
T3Q C2Q    C2Q  C 0 1 N N R 46.585 -7.709  -1.823  6.314  -0.216 -0.603 C2Q  T3Q 33 
T3Q O2Q    O2Q  O 0 1 N N N 46.235 -8.799  -2.670  6.303  1.062  -1.240 O2Q  T3Q 34 
T3Q C1Q    C1Q  C 0 1 N N R 46.412 -6.387  -2.595  5.387  -0.192 0.616  C1Q  T3Q 35 
T3Q HN3    HN3  H 0 1 N N N 44.863 -10.857 -13.329 -6.206 -1.457 2.504  HN3  T3Q 36 
T3Q H5M    H5M  H 0 1 N N N 46.297 -6.913  -10.016 -7.181 -4.869 -0.337 H5M  T3Q 37 
T3Q H5MA   H5MA H 0 0 N N N 47.027 -7.132  -11.643 -7.436 -3.983 -1.859 H5MA T3Q 38 
T3Q H5MB   H5MB H 0 0 N N N 45.566 -6.104  -11.444 -5.853 -4.720 -1.512 H5MB T3Q 39 
T3Q H6     H6   H 0 1 N N N 43.919 -7.736  -9.701  -5.489 -2.105 -2.182 H6   T3Q 40 
T3Q "H1'"  H1*  H 0 1 N N N 41.428 -10.315 -10.448 -4.446 -0.096 -2.307 H1*  T3Q 41 
T3Q "H2'"  H2*  H 0 1 N N N 42.504 -11.851 -8.926  -6.035 1.623  -2.148 H2*  T3Q 42 
T3Q "H2'A" H2*A H 0 0 N N N 43.755 -10.709 -8.478  -6.071 1.552  -0.358 H2*A T3Q 43 
T3Q "H3'"  H3*  H 0 1 N N N 42.338 -10.535 -6.494  -4.492 3.235  -0.262 H3*  T3Q 44 
T3Q "HO3'" HO3* H 0 0 N N N 40.384 -11.274 -6.453  -5.332 3.957  -2.403 HO3* T3Q 45 
T3Q "H4'"  H4*  H 0 1 N N N 40.502 -8.595  -7.379  -2.635 1.834  -2.196 H4*  T3Q 46 
T3Q "H5'"  H5*  H 0 1 N N N 42.321 -6.911  -7.213  -1.888 3.636  -0.599 H5*  T3Q 47 
T3Q "H5'A" H5*A H 0 0 N N N 42.431 -8.133  -5.893  -2.400 2.603  0.757  H5*A T3Q 48 
T3Q HO2A   HO2A H 0 0 N N N 46.343 -7.801  -8.389  1.255  3.847  -0.930 HO2A T3Q 49 
T3Q HO1B   HO1B H 0 0 N N N 43.118 -4.899  -3.983  2.236  -0.807 2.176  HO1B T3Q 50 
T3Q HO4Q   HO4Q H 0 0 N N N 45.833 -6.365  2.224   5.177  -4.508 -1.367 HO4Q T3Q 51 
T3Q H4Q    H4Q  H 0 1 N N N 47.172 -6.530  0.618   6.772  -2.924 -0.556 H4Q  T3Q 52 
T3Q H5Q    H5Q  H 0 1 N N N 44.930 -5.141  -0.948  3.849  -2.271 0.042  H5Q  T3Q 53 
T3Q H6Q    H6Q  H 0 1 N N N 46.449 -4.145  1.210   5.864  -4.095 1.432  H6Q  T3Q 54 
T3Q H6QA   H6QA H 0 0 N N N 47.320 -3.539  -0.240  4.206  -3.765 1.989  H6QA T3Q 55 
T3Q H6QB   H6QB H 0 0 N N N 45.578 -3.160  -0.014  4.474  -4.635 0.459  H6QB T3Q 56 
T3Q H3Q    H3Q  H 0 1 N N N 44.656 -7.589  -0.872  4.829  -1.020 -1.945 H3Q  T3Q 57 
T3Q HN3Q   HN3Q H 0 0 N N N 45.830 -9.688  -0.340  6.804  -0.486 -3.212 HN3Q T3Q 58 
T3Q HN3A   HN3A H 0 0 N N N 46.644 -8.857  0.806   7.665  -1.670 -2.422 HN3A T3Q 59 
T3Q H2Q    H2Q  H 0 1 N N N 47.632 -7.846  -1.514  7.329  -0.455 -0.283 H2Q  T3Q 60 
T3Q HO2Q   HO2Q H 0 0 N N N 46.157 -8.492  -3.566  6.602  1.787  -0.674 HO2Q T3Q 61 
T3Q H1Q    H1Q  H 0 1 N N N 47.014 -6.460  -3.513  5.755  0.536  1.339  H1Q  T3Q 62 
# 
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 
T3Q O4    C4     DOUB N N 1  
T3Q N3    C4     SING N N 2  
T3Q C4    C5     SING N N 3  
T3Q N3    C2     SING N N 4  
T3Q N3    HN3    SING N N 5  
T3Q O2    C2     DOUB N N 6  
T3Q C2    N1     SING N N 7  
T3Q C5    C5M    SING N N 8  
T3Q C5    C6     DOUB N N 9  
T3Q C5M   H5M    SING N N 10 
T3Q C5M   H5MA   SING N N 11 
T3Q C5M   H5MB   SING N N 12 
T3Q N1    C6     SING N N 13 
T3Q C6    H6     SING N N 14 
T3Q N1    "C1'"  SING N N 15 
T3Q "C1'" "O4'"  SING N N 16 
T3Q "C1'" "C2'"  SING N N 17 
T3Q "C1'" "H1'"  SING N N 18 
T3Q "O4'" "C4'"  SING N N 19 
T3Q "C2'" "C3'"  SING N N 20 
T3Q "C2'" "H2'"  SING N N 21 
T3Q "C2'" "H2'A" SING N N 22 
T3Q "C4'" "C3'"  SING N N 23 
T3Q "C3'" "O3'"  SING N N 24 
T3Q "C3'" "H3'"  SING N N 25 
T3Q "O3'" "HO3'" SING N N 26 
T3Q "C4'" "C5'"  SING N N 27 
T3Q "C4'" "H4'"  SING N N 28 
T3Q "O5'" "C5'"  SING N N 29 
T3Q "C5'" "H5'"  SING N N 30 
T3Q "C5'" "H5'A" SING N N 31 
T3Q "O5'" PA     SING N N 32 
T3Q O1A   PA     DOUB N N 33 
T3Q O2A   PA     SING N N 34 
T3Q PA    O3A    SING N N 35 
T3Q O2A   HO2A   SING N N 36 
T3Q O3A   PB     SING N N 37 
T3Q O2B   PB     DOUB N N 38 
T3Q O1B   PB     SING N N 39 
T3Q PB    O3B    SING N N 40 
T3Q O1B   HO1B   SING N N 41 
T3Q O3B   C1Q    SING N N 42 
T3Q C4Q   O4Q    SING N N 43 
T3Q O4Q   HO4Q   SING N N 44 
T3Q C5Q   C4Q    SING N N 45 
T3Q C3Q   C4Q    SING N N 46 
T3Q C4Q   H4Q    SING N N 47 
T3Q O5Q   C5Q    SING N N 48 
T3Q C5Q   C6Q    SING N N 49 
T3Q C5Q   H5Q    SING N N 50 
T3Q C1Q   O5Q    SING N N 51 
T3Q C6Q   H6Q    SING N N 52 
T3Q C6Q   H6QA   SING N N 53 
T3Q C6Q   H6QB   SING N N 54 
T3Q C2Q   C3Q    SING N N 55 
T3Q C3Q   N3Q    SING N N 56 
T3Q C3Q   H3Q    SING N N 57 
T3Q N3Q   HN3Q   SING N N 58 
T3Q N3Q   HN3A   SING N N 59 
T3Q O2Q   C2Q    SING N N 60 
T3Q C1Q   C2Q    SING N N 61 
T3Q C2Q   H2Q    SING N N 62 
T3Q O2Q   HO2Q   SING N N 63 
T3Q C1Q   H1Q    SING N N 64 
# 
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 
T3Q SMILES           ACDLabs              10.04 O=P(OC1OC(C(O)C(N)C1O)C)(O)OP(=O)(O)OCC3OC(N2C=C(C(=O)NC2=O)C)CC3O 
T3Q InChI            InChI                1.02b 
InChI=1/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1/f/h18,25,27H 
T3Q InChIKey         InChI                1.02b KVYJLJOGNUNRJK-UXDRYCKYDT 
T3Q SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](N)[C@@H]1O 
T3Q SMILES           CACTVS               3.341 C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](N)[CH]1O 
T3Q SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N)O 
T3Q SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)N)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 
T3Q "SYSTEMATIC NAME" ACDLabs              10.04 
"(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" 
T3Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-oxan-2-yl]oxy-hydroxy-phosphoryl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate" 
# 
