data_THU
# 
_chem_comp.id                                    THU 
_chem_comp.name                                  TETRAHYDRODEOXYURIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-08-24 
_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                        230.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     THU 
_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        1UX0 
_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 
THU N1     N1   N 0 1 N N N 22.548 52.546 57.294 -0.908 -0.034 -0.023 N1     THU 1  
THU C2     C2   C 0 1 N N N 21.791 51.429 57.331 -1.833 -0.988 -0.217 C2     THU 2  
THU O2     O2   O 0 1 N N N 21.826 50.614 56.417 -1.473 -2.114 -0.498 O2     THU 3  
THU N3     N3   N 0 1 N N N 20.995 51.217 58.406 -3.146 -0.729 -0.097 N3     THU 4  
THU C4     C4   C 0 1 N N N 20.920 52.155 59.524 -3.598 0.536  -0.027 C4     THU 5  
THU O4     O4   O 0 1 N N N 19.632 52.740 59.694 -4.777 0.749  0.157  O4     THU 6  
THU C5     C5   C 0 1 N N N 21.942 53.326 59.486 -2.637 1.689  -0.176 C5     THU 7  
THU C6     C6   C 0 1 N N N 22.236 53.704 58.022 -1.289 1.303  0.437  C6     THU 8  
THU "C1'"  C1*  C 0 1 N N R 22.905 53.068 55.783 0.503  -0.333 -0.281 "C1'"  THU 9  
THU "C2'"  C2*  C 0 1 N N N 22.331 53.372 54.434 1.001  -1.444 0.678  "C2'"  THU 10 
THU "C3'"  C3*  C 0 1 N N S 23.556 53.813 53.732 2.526  -1.147 0.706  "C3'"  THU 11 
THU "O3'"  O3*  O 0 1 N N N 23.896 52.952 52.684 3.183  -1.758 -0.407 "O3'"  THU 12 
THU "C4'"  C4*  C 0 1 N N R 24.701 53.895 54.747 2.562  0.392  0.588  "C4'"  THU 13 
THU "O4'"  O4*  O 0 1 N N N 24.298 53.277 55.964 1.318  0.812  0.016  "O4'"  THU 14 
THU "C5'"  C5*  C 0 1 N N N 25.231 55.279 54.957 3.720  0.816  -0.317 "C5'"  THU 15 
THU "O5'"  O5*  O 0 1 N N N 24.124 56.081 55.381 3.813  2.242  -0.335 "O5'"  THU 16 
THU HN3    HN3  H 0 1 N N N 20.438 50.387 58.436 -3.777 -1.465 -0.065 HN3    THU 17 
THU H51    1H5  H 0 1 N N N 21.522 54.196 60.012 -3.035 2.563  0.340  H51    THU 18 
THU H52    2H5  H 0 1 N N N 22.875 53.014 59.979 -2.505 1.918  -1.233 H52    THU 19 
THU H61    1H6  H 0 1 N N N 23.087 54.400 57.987 -1.371 1.303  1.524  H61    THU 20 
THU H62    2H6  H 0 1 N N N 21.350 54.186 57.583 -0.531 2.023  0.130  H62    THU 21 
THU "H1'"  H1*  H 0 1 N N N 21.884 52.983 55.382 0.642  -0.638 -1.318 "H1'"  THU 22 
THU "H2'1" 1H2* H 0 0 N N N 21.861 52.496 53.963 0.561  -1.334 1.669  "H2'1" THU 23 
THU "H2'2" 2H2* H 0 0 N N N 21.511 54.105 54.436 0.801  -2.434 0.269  "H2'2" THU 24 
THU "H3'"  H3*  H 0 1 N N N 23.370 54.801 53.287 2.967  -1.475 1.647  "H3'"  THU 25 
THU "HO3'" *HO3 H 0 0 N N N 23.973 53.449 51.878 3.047  -2.711 -0.322 "HO3'" THU 26 
THU "H4'"  H4*  H 0 1 N N N 25.555 53.343 54.327 2.683  0.837  1.576  "H4'"  THU 27 
THU "H5'1" 1H5* H 0 0 N N N 26.019 55.276 55.724 3.543  0.451  -1.329 "H5'1" THU 28 
THU "H5'2" 2H5* H 0 0 N N N 25.676 55.676 54.033 4.651  0.396  0.063  "H5'2" THU 29 
THU "HO5'" *HO5 H 0 0 N N N 24.199 56.259 56.311 4.553  2.466  -0.916 "HO5'" THU 30 
# 
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 
THU N1    C2     SING N N 1  
THU N1    C6     SING N N 2  
THU N1    "C1'"  SING N N 3  
THU C2    O2     DOUB N N 4  
THU C2    N3     SING N N 5  
THU N3    C4     SING N N 6  
THU N3    HN3    SING N N 7  
THU C4    O4     DOUB N N 8  
THU C4    C5     SING N N 9  
THU C5    C6     SING N N 10 
THU C5    H51    SING N N 11 
THU C5    H52    SING N N 12 
THU C6    H61    SING N N 13 
THU C6    H62    SING N N 14 
THU "C1'" "C2'"  SING N N 15 
THU "C1'" "O4'"  SING N N 16 
THU "C1'" "H1'"  SING N N 17 
THU "C2'" "C3'"  SING N N 18 
THU "C2'" "H2'1" SING N N 19 
THU "C2'" "H2'2" SING N N 20 
THU "C3'" "O3'"  SING N N 21 
THU "C3'" "C4'"  SING N N 22 
THU "C3'" "H3'"  SING N N 23 
THU "O3'" "HO3'" SING N N 24 
THU "C4'" "O4'"  SING N N 25 
THU "C4'" "C5'"  SING N N 26 
THU "C4'" "H4'"  SING N N 27 
THU "C5'" "O5'"  SING N N 28 
THU "C5'" "H5'1" SING N N 29 
THU "C5'" "H5'2" SING N N 30 
THU "O5'" "HO5'" SING N N 31 
# 
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 
THU SMILES           ACDLabs              10.04 O=C1N(CCC(=O)N1)C2OC(C(O)C2)CO                                                                                         
THU InChI            InChI                1.02b InChI=1/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/t5-,6+,8?/m0/s1/f/h10H 
THU InChIKey         InChI                1.02b XMJRLEURHMTTRX-CPXPCUTCDO                                                                                              
THU SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](C[C@@H]1O)N2CCC(=O)NC2=O                                                                                
THU SMILES           CACTVS               3.341 OC[CH]1O[CH](C[CH]1O)N2CCC(=O)NC2=O                                                                                    
THU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CN(C(=O)NC1=O)C2C[C@@H]([C@H](O2)CO)O                                                                                
THU SMILES           "OpenEye OEToolkits" 1.5.0 C1CN(C(=O)NC1=O)C2CC(C(O2)CO)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 
THU "SYSTEMATIC NAME" ACDLabs              10.04 "2'-deoxyuridine"                                                          
THU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione 
# 
