data_UNG
# 
_chem_comp.id                                    UNG 
_chem_comp.name                                  "4-O-(4-DEOXY-BETA-L-THREO-HEX-4-ENOPYRANURONOSYL)-ALPHA-D-GALACTOPYRANURONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        352.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UNG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
UNG C1    C1    C 0 1 N N N 8.324  12.684 43.891 2.541  -2.986 -0.912 C1    UNG 1  
UNG C2    C2    C 0 1 N N N 7.720  11.817 44.986 3.993  -3.123 -0.438 C2    UNG 2  
UNG C3    C3    C 0 1 N N N 8.307  12.149 46.390 4.102  -4.211 0.634  C3    UNG 3  
UNG C4    C4    C 0 1 N N N 9.817  12.192 46.414 3.198  -5.369 0.329  C4    UNG 4  
UNG C5    C5    C 0 1 N N N 10.450 12.579 45.075 2.286  -5.319 -0.653 C5    UNG 5  
UNG C6    C6    C 0 1 N N N 11.943 12.758 44.987 1.501  -6.525 -0.921 C6    UNG 6  
UNG O1    O1    O 0 1 N N N 7.852  13.957 44.119 2.485  -1.963 -1.904 O1    UNG 7  
UNG O2    O2    O 0 1 N N N 6.284  11.922 44.952 4.807  -3.476 -1.558 O2    UNG 8  
UNG O3    O3    O 0 1 N N N 7.922  11.071 47.273 3.728  -3.658 1.893  O3    UNG 9  
UNG O5    O5    O 0 1 N N N 9.754  12.766 43.878 2.031  -4.218 -1.439 O5    UNG 10 
UNG O6    O6    O 0 1 N N N 12.383 13.084 43.862 1.618  -7.575 -0.313 O6    UNG 11 
UNG "C1'" "C1'" C 0 1 N N N 7.772  17.418 44.285 1.484  0.421  -4.237 "C1'" UNG 12 
UNG "C2'" "C2'" C 0 1 N N N 9.073  16.774 43.789 1.927  -0.993 -4.632 "C2'" UNG 13 
UNG "C3'" "C3'" C 0 1 N N N 8.813  15.753 42.647 1.106  -2.048 -3.885 "C3'" UNG 14 
UNG "C4'" "C4'" C 0 1 N N N 7.701  14.740 42.946 1.148  -1.776 -2.378 "C4'" UNG 15 
UNG "C5'" "C5'" C 0 1 N N N 6.477  15.605 43.197 0.727  -0.333 -2.106 "C5'" UNG 16 
UNG "C6'" "C6'" C 0 1 N N N 5.373  14.718 43.714 0.878  0.017  -0.660 "C6'" UNG 17 
UNG "O1'" "O1'" O 0 1 N N N 7.414  18.219 43.296 0.175  0.683  -4.744 "O1'" UNG 18 
UNG "O2'" "O2'" O 0 1 N N N 9.953  17.790 43.330 1.781  -1.150 -6.039 "O2'" UNG 19 
UNG "O3'" "O3'" O 0 1 N N N 9.972  15.025 42.333 1.627  -3.351 -4.132 "O3'" UNG 20 
UNG "O5'" "O5'" O 0 1 N N N 6.588  16.556 44.301 1.548  0.592  -2.818 "O5'" UNG 21 
UNG "O6'" "O6'" O 0 1 N N N 4.790  14.002 42.897 1.616  0.887  -0.222 "O6'" UNG 22 
UNG OAC   OAC   O 0 1 N N N 5.109  14.763 44.927 0.083  -0.768 0.108  OAC   UNG 23 
UNG OAN   OAN   O 0 1 N N N 12.647 12.612 46.018 0.640  -6.290 -1.933 OAN   UNG 24 
UNG H1    H1    H 0 1 N N N 8.040  12.232 42.929 1.893  -2.668 -0.087 H1    UNG 25 
UNG H2    H2    H 0 1 N N N 7.993  10.769 44.792 4.358  -2.160 -0.067 H2    UNG 26 
UNG H3    H3    H 0 1 N N N 7.928  13.139 46.682 5.135  -4.568 0.711  H3    UNG 27 
UNG HA    HA    H 0 1 N N N 5.947  11.945 45.840 5.616  -3.867 -1.195 HA    UNG 28 
UNG H4C1  1H4C  H 0 0 N N N 10.398 11.970 47.297 3.329  -6.273 0.919  H4C1  UNG 29 
UNG HB    HB    H 0 1 N N N 7.838  10.267 46.774 3.301  -4.371 2.393  HB    UNG 30 
UNG HAN   HAN   H 0 1 N N N 13.557 12.787 45.808 0.094  -7.079 -2.143 HAN   UNG 31 
UNG "H4'" "H4'" H 0 1 N N N 7.674  14.028 42.108 0.519  -2.489 -1.835 "H4'" UNG 32 
UNG "H1'" "H1'" H 0 1 N N N 7.992  17.800 45.293 2.149  1.159  -4.696 "H1'" UNG 33 
UNG "H2'" "H2'" H 0 1 N N N 9.526  16.227 44.629 2.990  -1.129 -4.401 "H2'" UNG 34 
UNG HC    HC    H 0 1 N N N 7.328  19.107 43.622 -0.085 1.549  -4.395 HC    UNG 35 
UNG "H3'" "H3'" H 0 1 N N N 8.492  16.378 41.801 0.071  -2.047 -4.246 "H3'" UNG 36 
UNG HD    HD    H 0 1 N N N 10.149 18.386 44.044 2.124  -0.339 -6.447 HD    UNG 37 
UNG HE    HE    H 0 1 N N N 10.000 14.861 41.398 1.889  -3.712 -3.271 HE    UNG 38 
UNG "H5'" "H5'" H 0 1 N N N 6.324  16.125 42.240 -0.325 -0.171 -2.369 "H5'" UNG 39 
UNG HAC   HAC   H 0 1 N N N 4.396  14.165 45.119 0.170  -0.555 1.061  HAC   UNG 40 
# 
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 
UNG C1    C2    SING N N 1  
UNG C2    C3    SING N N 2  
UNG C3    C4    SING N N 3  
UNG C4    C5    DOUB N N 4  
UNG C5    C6    SING N N 5  
UNG C1    O1    SING N N 6  
UNG C2    O2    SING N N 7  
UNG C3    O3    SING N N 8  
UNG C1    O5    SING N N 9  
UNG C5    O5    SING N N 10 
UNG C6    O6    DOUB N N 11 
UNG "C1'" "C2'" SING N N 12 
UNG "C2'" "C3'" SING N N 13 
UNG O1    "C4'" SING N N 14 
UNG "C3'" "C4'" SING N N 15 
UNG "C4'" "C5'" SING N N 16 
UNG "C5'" "C6'" SING N N 17 
UNG "C1'" "O1'" SING N N 18 
UNG "C2'" "O2'" SING N N 19 
UNG "C3'" "O3'" SING N N 20 
UNG "C1'" "O5'" SING N N 21 
UNG "C5'" "O5'" SING N N 22 
UNG "C6'" "O6'" DOUB N N 23 
UNG "C6'" OAC   SING N N 24 
UNG C6    OAN   SING N N 25 
UNG C1    H1    SING N N 26 
UNG C2    H2    SING N N 27 
UNG C3    H3    SING N N 28 
UNG O2    HA    SING N N 29 
UNG C4    H4C1  SING N N 30 
UNG O3    HB    SING N N 31 
UNG OAN   HAN   SING N N 32 
UNG "C4'" "H4'" SING N N 33 
UNG "C1'" "H1'" SING N N 34 
UNG "C2'" "H2'" SING N N 35 
UNG "O1'" HC    SING N N 36 
UNG "C3'" "H3'" SING N N 37 
UNG "O2'" HD    SING N N 38 
UNG "O3'" HE    SING N N 39 
UNG "C5'" "H5'" SING N N 40 
UNG OAC   HAC   SING N N 41 
# 
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 
UNG SMILES           ACDLabs              10.04 O=C(O)C=2OC(OC1C(OC(O)C(O)C1O)C(=O)O)C(O)C(O)C=2                                                                                                                       
UNG InChI            InChI                1.02b InChI=1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11-,12+/m0/s1/f/h17,19H 
UNG InChIKey         InChI                1.02b LLVVMXFNKAHVEZ-DHMRWBSBDR                                                                                                                                              
UNG SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O                                                                                         
UNG SMILES           CACTVS               3.341 O[CH]1O[CH]([CH](O[CH]2OC(=C[CH](O)[CH]2O)C(O)=O)[CH](O)[CH]1O)C(O)=O                                                                                                  
UNG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C(O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O)O)O)C(=O)O                                                                                   
UNG SMILES           "OpenEye OEToolkits" 1.5.0 C1=C(OC(C(C1O)O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=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 
UNG "SYSTEMATIC NAME" ACDLabs              10.04 "4-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-D-galactopyranuronic acid"                                            
UNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxy-oxan-3-yl]oxy-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid" 
# 
