data_ADU
# 
_chem_comp.id                                    ADU 
_chem_comp.name                                  "3'-DEOXY-3'-ACETAMIDO-URIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL)" 
_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                        285.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ADU 
_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        9RSA 
_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 
ADU N1     N1   N 0 1 N N N 44.008 14.526 59.152 -1.148 -1.993 1.106  N1     ADU 1  
ADU C2     C2   C 0 1 N N N 44.429 15.247 60.286 -2.003 -1.808 2.218  C2     ADU 2  
ADU O2     O2   O 0 1 N N N 43.663 15.965 60.912 -3.101 -1.251 2.153  O2     ADU 3  
ADU N3     N3   N 0 1 N N N 45.765 15.145 60.690 -1.516 -2.308 3.434  N3     ADU 4  
ADU C4     C4   C 0 1 N N N 46.764 14.393 60.096 -0.306 -2.950 3.642  C4     ADU 5  
ADU O4     O4   O 0 1 N N N 47.914 14.383 60.557 0.079  -3.372 4.728  O4     ADU 6  
ADU C5     C5   C 0 1 N N N 46.305 13.663 58.941 0.526  -3.103 2.431  C5     ADU 7  
ADU C6     C6   C 0 1 N N N 44.995 13.729 58.501 0.076  -2.632 1.267  C6     ADU 8  
ADU "C1'"  C1*  C 0 1 N N R 42.538 14.619 58.740 -1.516 -1.531 -0.202 "C1'"  ADU 9  
ADU "O4'"  O4*  O 0 1 N N N 42.112 13.726 57.696 -0.960 -2.420 -1.183 "O4'"  ADU 10 
ADU "C4'"  C4*  C 0 1 N N S 41.179 14.423 56.752 -0.319 -1.645 -2.216 "C4'"  ADU 11 
ADU "C5'"  C5*  C 0 1 N N N 41.626 14.122 55.322 1.188  -1.832 -2.085 "C5'"  ADU 12 
ADU "O5'"  O5*  O 0 1 N N N 41.715 12.731 55.012 1.493  -3.201 -2.286 "O5'"  ADU 13 
ADU "C3'"  C3*  C 0 1 N N S 41.299 15.852 57.104 -0.760 -0.199 -2.006 "C3'"  ADU 14 
ADU "N3'"  N3*  N 0 1 N N N 40.214 16.732 56.735 -1.981 0.073  -2.731 "N3'"  ADU 15 
ADU "C8'"  C8*  C 0 1 N N N 40.552 17.975 56.376 -2.000 0.602  -4.006 "C8'"  ADU 16 
ADU "O8'"  O8*  O 0 1 N N N 41.736 18.357 56.312 -1.025 0.906  -4.683 "O8'"  ADU 17 
ADU "C9'"  C9*  C 0 1 N N N 39.417 18.925 55.993 -3.372 0.799  -4.562 "C9'"  ADU 18 
ADU "C2'"  C2*  C 0 1 N N R 41.663 15.873 58.589 -0.964 -0.149 -0.503 "C2'"  ADU 19 
ADU "O2'"  O2*  O 0 1 N N N ?      ?      ?      -1.843 0.875  -0.083 "O2'"  ADU 20 
ADU HN3    HN3  H 0 1 N N N 46.042 15.680 61.512 -2.113 -2.187 4.247  HN3    ADU 21 
ADU H5     H5   H 0 1 N N N 46.991 13.020 58.364 1.487  -3.595 2.518  H5     ADU 22 
ADU H6     H6   H 0 1 N N N 44.731 13.132 57.611 0.671  -2.734 0.365  H6     ADU 23 
ADU "H1'"  H1*  H 0 1 N N N 42.354 14.359 59.808 -2.608 -1.572 -0.266 "H1'"  ADU 24 
ADU "H4'"  H4*  H 0 1 N N N 40.115 14.096 56.824 -0.636 -2.042 -3.187 "H4'"  ADU 25 
ADU "H5'1" 1H5* H 0 0 N N N 40.964 14.641 54.590 1.516  -1.533 -1.089 "H5'1" ADU 26 
ADU "H5'2" 2H5* H 0 0 N N N 42.592 14.632 55.101 1.706  -1.235 -2.837 "H5'2" ADU 27 
ADU "HO5'" *HO5 H 0 0 N N N 41.992 12.543 54.123 2.031  -3.487 -1.528 "HO5'" ADU 28 
ADU "H3'"  H3*  H 0 1 N N N 42.090 16.311 56.467 -0.030 0.534  -2.360 "H3'"  ADU 29 
ADU "HN3'" *HN3 H 0 0 N N N 39.225 16.479 56.728 -2.867 -0.135 -2.280 "HN3'" ADU 30 
ADU "H9'1" 1H9* H 0 0 N N N 39.698 19.961 55.693 -3.573 1.850  -4.824 "H9'1" ADU 31 
ADU "H9'2" 2H9* H 0 0 N N N 38.801 18.461 55.187 -3.534 0.231  -5.492 "H9'2" ADU 32 
ADU "H9'3" 3H9* H 0 0 N N N 38.673 18.968 56.823 -4.197 0.503  -3.895 "H9'3" ADU 33 
ADU "H2'"  H2*  H 0 1 N N N 41.794 16.460 59.527 0.002  0.002  -0.005 "H2'"  ADU 34 
ADU "HO2'" *HO2 H 0 0 N N N -0.541 0.775  -0.093 -1.876 1.537  -0.796 "HO2'" ADU 35 
# 
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 
ADU N1    C2     SING N N 1  
ADU N1    C6     SING N N 2  
ADU N1    "C1'"  SING N N 3  
ADU C2    O2     DOUB N N 4  
ADU C2    N3     SING N N 5  
ADU N3    C4     SING N N 6  
ADU N3    HN3    SING N N 7  
ADU C4    O4     DOUB N N 8  
ADU C4    C5     SING N N 9  
ADU C5    C6     DOUB N N 10 
ADU C5    H5     SING N N 11 
ADU C6    H6     SING N N 12 
ADU "C1'" "O4'"  SING N N 13 
ADU "C1'" "C2'"  SING N N 14 
ADU "C1'" "H1'"  SING N N 15 
ADU "O4'" "C4'"  SING N N 16 
ADU "C4'" "C5'"  SING N N 17 
ADU "C4'" "C3'"  SING N N 18 
ADU "C4'" "H4'"  SING N N 19 
ADU "C5'" "O5'"  SING N N 20 
ADU "C5'" "H5'1" SING N N 21 
ADU "C5'" "H5'2" SING N N 22 
ADU "O5'" "HO5'" SING N N 23 
ADU "C3'" "N3'"  SING N N 24 
ADU "C3'" "C2'"  SING N N 25 
ADU "C3'" "H3'"  SING N N 26 
ADU "N3'" "C8'"  SING N N 27 
ADU "N3'" "HN3'" SING N N 28 
ADU "C8'" "O8'"  DOUB N N 29 
ADU "C8'" "C9'"  SING N N 30 
ADU "C9'" "H9'1" SING N N 31 
ADU "C9'" "H9'2" SING N N 32 
ADU "C9'" "H9'3" SING N N 33 
ADU "C2'" "O2'"  SING N N 34 
ADU "C2'" "H2'"  SING N N 35 
ADU "O2'" "HO2'" SING N N 36 
# 
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 
ADU SMILES           ACDLabs              10.04 O=C1NC(=O)N(C=C1)C2OC(C(NC(=O)C)C2O)CO                                                                                                                     
ADU InChI            InChI                1.02b InChI=1/C11H15N3O6/c1-5(16)12-8-6(4-15)20-10(9(8)18)14-3-2-7(17)13-11(14)19/h2-3,6,8-10,15,18H,4H2,1H3,(H,12,16)(H,13,17,19)/t6-,8-,9?,10-/m1/s1/f/h12-13H 
ADU InChIKey         InChI                1.02b BUUSLPRPRSICHU-UVBKLEOFDV                                                                                                                                  
ADU SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=CC(=O)NC2=O                                                                                                    
ADU SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)[CH](O[CH]1CO)N2C=CC(=O)NC2=O                                                                                                           
ADU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)CO                                                                                                     
ADU SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(OC(C1O)N2C=CC(=O)NC2=O)CO                                                                                                                       
# 
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 
ADU "SYSTEMATIC NAME" ACDLabs              10.04 "3'-(acetylamino)-3'-deoxyuridine"                                                             
ADU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]ethanamide 
# 
