data_DHZ
# 
_chem_comp.id                                    DHZ 
_chem_comp.name                                  "3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE" 
_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                     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                        230.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DHZ 
_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        1CTT 
_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 
DHZ N1     N1     N 0 1 N N N 35.303 48.928 9.009  -0.129 0.387  -1.353 N1     DHZ 1  
DHZ C2     C2     C 0 1 N N N 36.215 48.043 8.440  0.608  -0.689 -1.654 C2     DHZ 2  
DHZ O2     O2     O 0 1 N N N 37.377 48.361 8.186  0.959  -1.435 -0.760 O2     DHZ 3  
DHZ N3     N3     N 0 1 N N N 35.726 46.783 8.107  0.964  -0.974 -2.923 N3     DHZ 4  
DHZ C4     C4     C 0 1 N N N 34.352 46.246 8.584  0.530  -0.059 -3.993 C4     DHZ 5  
DHZ C5     C5     C 0 1 N N N 33.473 47.416 9.032  -0.295 1.141  -3.582 C5     DHZ 6  
DHZ C6     C6     C 0 1 N N N 33.994 48.644 9.256  -0.575 1.294  -2.301 C6     DHZ 7  
DHZ "C1'"  "C1'"  C 0 1 N N R 35.886 50.309 9.632  -0.477 0.620  0.050  "C1'"  DHZ 8  
DHZ "C2'"  "C2'"  C 0 1 N N R 35.829 51.729 9.230  -1.204 -0.611 0.647  "C2'"  DHZ 9  
DHZ "O2'"  "O2'"  O 0 1 N N N 36.694 51.952 8.085  -2.608 -0.548 0.390  "O2'"  DHZ 10 
DHZ "C3'"  "C3'"  C 0 1 N N S 36.052 52.533 10.468 -0.912 -0.456 2.163  "C3'"  DHZ 11 
DHZ "O3'"  "O3'"  O 0 1 N N N 37.451 52.654 10.553 -2.019 0.158  2.825  "O3'"  DHZ 12 
DHZ "C4'"  "C4'"  C 0 1 N N R 35.479 51.522 11.605 0.329  0.453  2.214  "C4'"  DHZ 13 
DHZ "O4'"  "O4'"  O 0 1 N N N 35.615 50.169 11.025 0.714  0.733  0.857  "O4'"  DHZ 14 
DHZ "C5'"  "C5'"  C 0 1 N N N 34.069 51.592 11.988 1.469  -0.262 2.941  "C5'"  DHZ 15 
DHZ "O5'"  "O5'"  O 0 1 N N N 33.357 51.939 10.765 2.618  0.586  2.977  "O5'"  DHZ 16 
DHZ HN3    HN3    H 0 1 N N N 36.370 46.256 7.517  1.495  -1.760 -3.127 HN3    DHZ 17 
DHZ H41    1H4    H 0 1 N N N 33.853 45.617 7.809  -0.050 -0.636 -4.712 H41    DHZ 18 
DHZ H42    2H4    H 0 1 N N N 34.455 45.469 9.377  1.422  0.305  -4.503 H42    DHZ 19 
DHZ H5     H5     H 0 1 N N N 32.384 47.370 9.206  -0.645 1.851  -4.316 H5     DHZ 20 
DHZ H6     H6     H 0 1 N N N 33.333 49.434 9.650  -1.163 2.144  -1.985 H6     DHZ 21 
DHZ "H1'"  "H1'"  H 0 1 N N N 36.864 50.288 9.097  -1.093 1.514  0.148  "H1'"  DHZ 22 
DHZ "H2'"  "H2'"  H 0 1 N N N 34.842 52.068 8.836  -0.780 -1.538 0.261  "H2'"  DHZ 23 
DHZ HO2    HO2    H 0 1 N N N 36.657 52.865 7.826  -3.000 -1.339 0.786  HO2    DHZ 24 
DHZ "H3'"  "H3'"  H 0 1 N N N 35.588 53.544 10.533 -0.692 -1.426 2.610  "H3'"  DHZ 25 
DHZ HO3    HO3    H 0 1 N N N 37.592 53.165 11.340 -1.782 0.228  3.760  HO3    DHZ 26 
DHZ "H4'"  "H4'"  H 0 1 N N N 36.052 51.793 12.521 0.087  1.383  2.729  "H4'"  DHZ 27 
DHZ "H5'1" "1H5'" H 0 0 N N N 33.690 50.667 12.482 1.715  -1.183 2.413  "H5'1" DHZ 28 
DHZ "H5'2" "2H5'" H 0 0 N N N 33.867 52.284 12.838 1.160  -0.497 3.959  "H5'2" DHZ 29 
DHZ HO5    HO5    H 0 1 N N N 32.441 51.984 11.013 3.312  0.099  3.442  HO5    DHZ 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 
DHZ N1    C2     SING N N 1  
DHZ N1    C6     SING N N 2  
DHZ N1    "C1'"  SING N N 3  
DHZ C2    O2     DOUB N N 4  
DHZ C2    N3     SING N N 5  
DHZ N3    C4     SING N N 6  
DHZ N3    HN3    SING N N 7  
DHZ C4    C5     SING N N 8  
DHZ C4    H41    SING N N 9  
DHZ C4    H42    SING N N 10 
DHZ C5    C6     DOUB N N 11 
DHZ C5    H5     SING N N 12 
DHZ C6    H6     SING N N 13 
DHZ "C1'" "C2'"  SING N N 14 
DHZ "C1'" "O4'"  SING N N 15 
DHZ "C1'" "H1'"  SING N N 16 
DHZ "C2'" "O2'"  SING N N 17 
DHZ "C2'" "C3'"  SING N N 18 
DHZ "C2'" "H2'"  SING N N 19 
DHZ "O2'" HO2    SING N N 20 
DHZ "C3'" "O3'"  SING N N 21 
DHZ "C3'" "C4'"  SING N N 22 
DHZ "C3'" "H3'"  SING N N 23 
DHZ "O3'" HO3    SING N N 24 
DHZ "C4'" "O4'"  SING N N 25 
DHZ "C4'" "C5'"  SING N N 26 
DHZ "C4'" "H4'"  SING N N 27 
DHZ "C5'" "O5'"  SING N N 28 
DHZ "C5'" "H5'1" SING N N 29 
DHZ "C5'" "H5'2" SING N N 30 
DHZ "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 
DHZ SMILES           ACDLabs              10.04 O=C1NCC=CN1C2OC(C(O)C2O)CO                                                                                               
DHZ InChI            InChI                1.02b InChI=1/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/t5-,6-,7-,8-/m1/s1/f/h10H 
DHZ InChIKey         InChI                1.02b NVRAAJMSMZQKRW-GPDFJRSYDZ                                                                                                
DHZ SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CCNC2=O                                                                              
DHZ SMILES           CACTVS               3.341 OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CCNC2=O                                                                                   
DHZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C=CN(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O                                                                       
DHZ SMILES           "OpenEye OEToolkits" 1.5.0 C1C=CN(C(=O)N1)C2C(C(C(O2)CO)O)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 
DHZ "SYSTEMATIC NAME" ACDLabs              10.04 1-beta-D-ribofuranosyl-3,4-dihydropyrimidin-2(1H)-one                                   
DHZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydropyrimidin-2-one 
# 
