data_DUR
# 
_chem_comp.id                                    DUR 
_chem_comp.name                                  "2'-DEOXYURIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        228.202 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DUR 
_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        1BDU 
_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 
DUR N1     N1   N 0 1 N N N -28.487 -8.988  20.192 -0.233 0.598  -1.002 N1     DUR 1  
DUR C2     C2   C 0 1 N N N -27.488 -8.020  20.228 0.076  -0.682 -1.270 C2     DUR 2  
DUR N3     N3   N 0 1 N N N -27.912 -6.723  20.094 0.313  -1.088 -2.532 N3     DUR 3  
DUR C4     C4   C 0 1 N N N -29.228 -6.307  19.916 0.254  -0.207 -3.551 C4     DUR 4  
DUR C5     C5   C 0 1 N N N -30.196 -7.393  19.876 -0.065 1.145  -3.282 C5     DUR 5  
DUR C6     C6   C 0 1 N N N -29.770 -8.715  20.015 -0.303 1.523  -2.008 C6     DUR 6  
DUR O2     O2   O 0 1 N N N -26.292 -8.259  20.326 0.133  -1.488 -0.361 O2     DUR 7  
DUR O4     O4   O 0 1 N N N -29.516 -5.108  19.883 0.473  -0.572 -4.692 O4     DUR 8  
DUR "C1'"  C1*  C 0 1 N N R -28.125 -10.401 20.419 -0.491 1.009  0.379  "C1'"  DUR 9  
DUR "C2'"  C2*  C 0 1 N N N -28.252 -10.829 21.873 -1.676 0.209  0.954  "C2'"  DUR 10 
DUR "C3'"  C3*  C 0 1 N N S -28.108 -12.332 21.793 -1.087 -0.502 2.199  "C3'"  DUR 11 
DUR "C4'"  C4*  C 0 1 N N R -29.083 -12.569 20.633 0.161  0.362  2.505  "C4'"  DUR 12 
DUR "O3'"  O3*  O 0 1 N N N -26.773 -12.637 21.378 -2.013 -0.474 3.287  "O3'"  DUR 13 
DUR "O4'"  O4*  O 0 1 N N N -28.834 -11.462 19.688 0.655  0.721  1.197  "O4'"  DUR 14 
DUR "C5'"  C5*  C 0 1 N N N -30.537 -12.526 21.144 1.206  -0.451 3.271  "C5'"  DUR 15 
DUR "O5'"  O5*  O 0 1 N N N -31.496 -12.761 20.106 2.365  0.352  3.496  "O5'"  DUR 16 
DUR HN3    HN3  H 0 1 N N N -27.186 -6.006  20.129 0.531  -2.016 -2.707 HN3    DUR 17 
DUR H5     H5   H 0 1 N N N -31.274 -7.210  19.737 -0.118 1.864  -4.086 H5     DUR 18 
DUR H6     H6   H 0 1 N N N -30.467 -9.568  19.984 -0.549 2.551  -1.785 H6     DUR 19 
DUR "H1'"  H1*  H 0 1 N N N -27.082 -10.342 20.026 -0.712 2.076  0.414  "H1'"  DUR 20 
DUR "H2'1" 1H2* H 0 0 N N N -27.540 -10.328 22.570 -2.482 0.881  1.248  "H2'1" DUR 21 
DUR "H2'2" 2H2* H 0 0 N N N -29.177 -10.475 22.384 -2.031 -0.520 0.228  "H2'2" DUR 22 
DUR "H3'"  H3*  H 0 1 N N N -28.297 -12.918 22.722 -0.799 -1.526 1.961  "H3'"  DUR 23 
DUR "H4'"  H4*  H 0 1 N N N -28.934 -13.565 20.154 -0.117 1.253  3.068  "H4'"  DUR 24 
DUR "HO3'" *HO3 H 0 0 N N N -26.682 -13.581 21.327 -2.801 -0.953 2.996  "HO3'" DUR 25 
DUR "H5'1" 1H5* H 0 0 N N N -30.683 -13.235 21.991 1.480  -1.330 2.688  "H5'1" DUR 26 
DUR "H5'2" 2H5* H 0 0 N N N -30.746 -11.566 21.672 0.790  -0.765 4.229  "H5'2" DUR 27 
DUR "HO5'" *HO5 H 0 0 N N N -32.391 -12.734 20.420 2.997  -0.196 3.980  "HO5'" DUR 28 
# 
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 
DUR N1    C2     SING N N 1  
DUR N1    C6     SING N N 2  
DUR N1    "C1'"  SING N N 3  
DUR C2    N3     SING N N 4  
DUR C2    O2     DOUB N N 5  
DUR N3    C4     SING N N 6  
DUR N3    HN3    SING N N 7  
DUR C4    C5     SING N N 8  
DUR C4    O4     DOUB N N 9  
DUR C5    C6     DOUB N N 10 
DUR C5    H5     SING N N 11 
DUR C6    H6     SING N N 12 
DUR "C1'" "C2'"  SING N N 13 
DUR "C1'" "O4'"  SING N N 14 
DUR "C1'" "H1'"  SING N N 15 
DUR "C2'" "C3'"  SING N N 16 
DUR "C2'" "H2'1" SING N N 17 
DUR "C2'" "H2'2" SING N N 18 
DUR "C3'" "C4'"  SING N N 19 
DUR "C3'" "O3'"  SING N N 20 
DUR "C3'" "H3'"  SING N N 21 
DUR "C4'" "O4'"  SING N N 22 
DUR "C4'" "C5'"  SING N N 23 
DUR "C4'" "H4'"  SING N N 24 
DUR "O3'" "HO3'" SING N N 25 
DUR "C5'" "O5'"  SING N N 26 
DUR "C5'" "H5'1" SING N N 27 
DUR "C5'" "H5'2" SING N N 28 
DUR "O5'" "HO5'" SING N N 29 
# 
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 
DUR SMILES           ACDLabs              10.04 O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CO                                                                                            
DUR InChI            InChI                1.02b InChI=1/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1/f/h10H 
DUR InChIKey         InChI                1.02b MXHRCPNRJAMMIM-BWYPDROVDC                                                                                                  
DUR SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC2=O                                                                                   
DUR SMILES           CACTVS               3.341 OC[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O                                                                                       
DUR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O                                                                                 
DUR SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(OC1N2C=CC(=O)NC2=O)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 
DUR "SYSTEMATIC NAME" ACDLabs              10.04 "2'-deoxyuridine"                                                         
DUR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 
# 
