data_ANU
# 
_chem_comp.id                                    ANU 
_chem_comp.name                                  "2,2'-ANHYDROURIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;CYCLOURIDINE; 6H-FURO(2',3':4,5)OXAZOLO(3,2-A)PYRIMIDIN-6-ONE,2,3,3A,9A-TETRAHYDRO-3-HYDROXY-2-(HYDROXYMETHYL)-,(2R,3R,3AS,9AR)-(9CI)
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-12-14 
_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                        226.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ANU 
_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        1Y1R 
_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 
ANU "O3'"  O3*  O 0 1 N N N 8.243  61.418 92.969 2.014  -2.224 0.824  "O3'"  ANU 1  
ANU "C3'"  C3*  C 0 1 N N R 9.396  60.592 92.780 2.044  -1.257 -0.228 "C3'"  ANU 2  
ANU "C2'"  C2*  C 0 1 N N R 10.562 61.357 92.165 0.633  -0.857 -0.635 "C2'"  ANU 3  
ANU O2     O2   O 0 1 N N N 10.524 62.297 91.087 -0.517 -1.631 -0.239 O2     ANU 4  
ANU C2     C2   C 0 1 N N N 11.777 62.796 91.276 -1.508 -0.682 -0.098 C2     ANU 5  
ANU N3     N3   N 0 1 N N N 12.835 63.072 90.393 -2.805 -0.821 -0.248 N3     ANU 6  
ANU C4     C4   C 0 1 N N N 14.077 63.452 90.905 -3.644 0.213  -0.105 C4     ANU 7  
ANU O4     O4   O 0 1 N N N 15.035 63.606 90.121 -4.848 0.053  -0.234 O4     ANU 8  
ANU C5     C5   C 0 1 N N N 14.293 63.589 92.263 -3.120 1.495  0.198  C5     ANU 9  
ANU C6     C6   C 0 1 N N N 13.248 63.327 93.152 -1.788 1.628  0.365  C6     ANU 10 
ANU N1     N1   N 0 1 N N N 12.004 62.924 92.656 -0.971 0.539  0.236  N1     ANU 11 
ANU "C1'"  C1*  C 0 1 N N R 10.800 62.338 93.287 0.423  0.307  0.410  "C1'"  ANU 12 
ANU "O4'"  O4*  O 0 1 N N N 10.982 61.414 94.372 1.564  1.069  0.246  "O4'"  ANU 13 
ANU "C4'"  C4*  C 0 1 N N R 10.060 60.325 94.138 2.649  0.089  0.270  "C4'"  ANU 14 
ANU "C5'"  C5*  C 0 1 N N N 10.920 59.061 94.050 3.778  0.534  -0.662 "C5'"  ANU 15 
ANU "O5'"  O5*  O 0 1 N N N 11.991 59.279 93.126 4.390  1.715  -0.140 "O5'"  ANU 16 
ANU H1     H1   H 0 1 N N N 7.516  60.941 93.352 2.933  -2.435 1.036  H1     ANU 17 
ANU "H3'"  H3*  H 0 1 N N N 9.020  59.723 92.191 2.601  -1.637 -1.084 "H3'"  ANU 18 
ANU "H2'"  H2*  H 0 1 N N N 11.206 60.539 91.765 0.572  -0.525 -1.671 "H2'"  ANU 19 
ANU H5     H5   H 0 1 N N N 15.284 63.903 92.632 -3.774 2.349  0.293  H5     ANU 20 
ANU H6     H6   H 0 1 N N N 13.404 63.438 94.238 -1.368 2.596  0.593  H6     ANU 21 
ANU "H1'"  H1*  H 0 1 N N N 10.108 63.132 93.654 0.530  -0.205 1.367  "H1'"  ANU 22 
ANU "H4'"  H4*  H 0 1 N N N 9.282  60.222 94.930 3.027  -0.024 1.286  "H4'"  ANU 23 
ANU "H5'1" 1H5* H 0 0 N N N 10.318 58.158 93.793 3.371  0.742  -1.651 "H5'1" ANU 24 
ANU "H5'2" 2H5* H 0 0 N N N 11.286 58.729 95.050 4.523  -0.259 -0.735 "H5'2" ANU 25 
ANU "H5'"  H5*  H 0 1 N N N 12.525 58.495 93.071 5.094  1.961  -0.756 "H5'"  ANU 26 
# 
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 
ANU "O3'" "C3'"  SING N N 1  
ANU "O3'" H1     SING N N 2  
ANU "C3'" "C2'"  SING N N 3  
ANU "C3'" "C4'"  SING N N 4  
ANU "C3'" "H3'"  SING N N 5  
ANU "C2'" O2     SING N N 6  
ANU "C2'" "C1'"  SING N N 7  
ANU "C2'" "H2'"  SING N N 8  
ANU O2    C2     SING N N 9  
ANU C2    N3     DOUB N N 10 
ANU C2    N1     SING N N 11 
ANU N3    C4     SING N N 12 
ANU C4    O4     DOUB N N 13 
ANU C4    C5     SING N N 14 
ANU C5    C6     DOUB N N 15 
ANU C5    H5     SING N N 16 
ANU C6    N1     SING N N 17 
ANU C6    H6     SING N N 18 
ANU N1    "C1'"  SING N N 19 
ANU "C1'" "O4'"  SING N N 20 
ANU "C1'" "H1'"  SING N N 21 
ANU "O4'" "C4'"  SING N N 22 
ANU "C4'" "C5'"  SING N N 23 
ANU "C4'" "H4'"  SING N N 24 
ANU "C5'" "O5'"  SING N N 25 
ANU "C5'" "H5'1" SING N N 26 
ANU "C5'" "H5'2" SING N N 27 
ANU "O5'" "H5'"  SING N N 28 
# 
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 
ANU SMILES           ACDLabs              10.04 O=C1N=C2OC3C(O)C(OC3N2C=C1)CO                                                                             
ANU InChI            InChI                1.02b InChI=1/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7-,8-/m1/s1 
ANU InChIKey         InChI                1.02b UUGITDASWNOAGG-XVFCMESIBC                                                                                 
ANU SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H]2[C@H](OC3=NC(=O)C=CN23)[C@@H]1O                                                           
ANU SMILES           CACTVS               3.341 OC[CH]1O[CH]2[CH](OC3=NC(=O)C=CN23)[CH]1O                                                                 
ANU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=O                                                         
ANU SMILES           "OpenEye OEToolkits" 1.5.0 C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=O                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           ANU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "(2R,3R,3aR,9aR)-3-hydroxy-2-(hydroxymethyl)-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-6-one" 
# 
