data_GUR
# 
_chem_comp.id                                    GUR 
_chem_comp.name                                  GLYCOLURIL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 N4 O2" 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      GLL 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        142.116 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GUR 
_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        2IZK 
_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 
GUR C1     C1     C 0 1 N N N 13.687 -0.626 -8.251  -0.000 0.240  -1.815 C1     GUR 1  
GUR O1     O1     O 0 1 N N N 14.839 -0.743 -7.882  -0.002 0.897  -2.838 O1     GUR 2  
GUR N1     N1     N 0 1 N N N 13.258 -0.300 -9.441  1.122  -0.152 -1.201 N1     GUR 3  
GUR C2     C2     C 0 1 N N N 11.777 -0.342 -9.541  0.776  -0.924 -0.000 C2     GUR 4  
GUR C3     C3     C 0 1 N N N 11.357 -0.675 -8.106  -0.773 -0.927 0.000  C3     GUR 5  
GUR N2     N2     N 0 1 N N N 12.695 -0.830 -7.433  -1.122 -0.152 -1.198 N2     GUR 6  
GUR "N1'"  "N1'"  N 0 1 N N N 11.171 1.014  -9.749  1.123  -0.151 1.200  "N1'"  GUR 7  
GUR "C1'"  "C1'"  C 0 1 N N N 10.515 1.431  -8.706  -0.000 0.241  1.814  "C1'"  GUR 8  
GUR "O1'"  "O1'"  O 0 1 N N N 9.976  2.503  -8.544  -0.001 0.898  2.837  "O1'"  GUR 9  
GUR "N2'"  "N2'"  N 0 1 N N N 10.488 0.508  -7.777  -1.122 -0.155 1.201  "N2'"  GUR 10 
GUR HN1    HN1    H 0 1 N N N 13.691 -0.880 -10.159 2.023  0.042  -1.503 HN1    GUR 11 
GUR H2     H2     H 0 1 N N N 11.472 -1.025 -10.367 1.214  -1.922 0.000  H2     GUR 12 
GUR H3     H3     H 0 1 N N N 10.768 -1.581 -7.833  -1.196 -1.931 0.006  H3     GUR 13 
GUR HN2    HN2    H 0 1 N N N 12.919 -1.062 -6.465  -2.024 0.041  -1.498 HN2    GUR 14 
GUR "HN1'" "'HN1" H 0 0 N N N 10.583 1.029  -10.582 2.024  0.044  1.501  "HN1'" GUR 15 
GUR "HN2'" "'HN2" H 0 0 N N N 9.904  0.677  -6.957  -2.024 0.036  1.502  "HN2'" GUR 16 
# 
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 
GUR C1    O1     DOUB N N 1  
GUR C1    N1     SING N N 2  
GUR C1    N2     SING N N 3  
GUR N1    C2     SING N N 4  
GUR N1    HN1    SING N N 5  
GUR C2    C3     SING N N 6  
GUR C2    "N1'"  SING N N 7  
GUR C2    H2     SING N N 8  
GUR C3    N2     SING N N 9  
GUR C3    "N2'"  SING N N 10 
GUR C3    H3     SING N N 11 
GUR N2    HN2    SING N N 12 
GUR "N1'" "C1'"  SING N N 13 
GUR "N1'" "HN1'" SING N N 14 
GUR "C1'" "O1'"  DOUB N N 15 
GUR "C1'" "N2'"  SING N N 16 
GUR "N2'" "HN2'" SING N N 17 
# 
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 
GUR SMILES           ACDLabs              10.04 O=C1NC2NC(=O)NC2N1                                                                    
GUR InChI            InChI                1.02b InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+/f/h5-8H 
GUR InChIKey         InChI                1.02b VPVSTMAPERLKKM-VULYJZGWDX                                                             
GUR SMILES_CANONICAL CACTVS               3.341 O=C1N[C@@H]2NC(=O)N[C@@H]2N1                                                          
GUR SMILES           CACTVS               3.341 O=C1N[CH]2NC(=O)N[CH]2N1                                                              
GUR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C12C(NC(=O)N1)NC(=O)N2                                                                
GUR SMILES           "OpenEye OEToolkits" 1.5.0 C12C(NC(=O)N1)NC(=O)N2                                                                
# 
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 
GUR "SYSTEMATIC NAME" ACDLabs              10.04 cis-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione   
GUR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazole-2,5-dione 
# 
