data_UNF
# 
_chem_comp.id                                    UNF 
_chem_comp.name                                  "4-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranuronic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_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                     2008-08-05 
_chem_comp.pdbx_modified_date                    2009-01-09 
_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                     UNF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2VZQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
UNF C1    C1    C 0 1 N N S -2.850 2.746  54.395 -0.804 0.337  0.352  C1    UNF 1  
UNF C2    C2    C 0 1 N N R -1.610 3.472  53.866 -1.312 0.901  1.686  C2    UNF 2  
UNF C3    C3    C 0 1 N N S -1.776 3.850  52.372 -2.714 1.478  1.460  C3    UNF 3  
UNF C4    C4    C 0 1 N N N -2.165 2.642  51.531 -3.544 0.489  0.688  C4    UNF 4  
UNF C5    C5    C 0 1 N N N -2.687 1.480  52.340 -3.003 -0.511 0.009  C5    UNF 5  
UNF C6    C6    C 0 1 N N N -3.033 0.170  51.661 -3.895 -1.426 -0.725 C6    UNF 6  
UNF O1    O1    O 0 1 N N N -3.980 3.580  54.073 0.529  -0.154 0.514  O1    UNF 7  
UNF O2    O2    O 0 1 N N N -1.408 4.662  54.614 -1.372 -0.144 2.659  O2    UNF 8  
UNF O3    O3    O 0 1 N N N -0.545 4.355  51.853 -2.613 2.697  0.720  O3    UNF 9  
UNF O5    O5    O 0 1 N N N -2.903 1.495  53.696 -1.667 -0.732 -0.042 O5    UNF 10 
UNF O6    O6    O 0 1 N N N -2.904 0.028  50.428 -5.098 -1.253 -0.699 O6    UNF 11 
UNF "C1'" "C1'" C 0 1 N N R -7.019 5.559  53.550 3.928  0.113  -0.091 "C1'" UNF 12 
UNF "C2'" "C2'" C 0 1 N N R -6.427 4.587  52.501 3.261  -1.135 0.495  "C2'" UNF 13 
UNF "C3'" "C3'" C 0 1 N N R -6.257 3.145  53.089 2.177  -1.626 -0.470 "C3'" UNF 14 
UNF "C4'" "C4'" C 0 1 N N R -5.379 3.161  54.354 1.176  -0.493 -0.714 "C4'" UNF 15 
UNF "C5'" "C5'" C 0 1 N N S -5.946 4.239  55.324 1.923  0.730  -1.254 "C5'" UNF 16 
UNF "C6'" "C6'" C 0 1 N N N -5.010 4.444  56.513 0.953  1.869  -1.441 "C6'" UNF 17 
UNF "O1'" "O1'" O 0 1 N N N -7.233 6.869  52.960 4.902  0.609  0.829  "O1'" UNF 18 
UNF "O2'" "O2'" O 0 1 N N N -7.237 4.631  51.335 4.241  -2.160 0.674  "O2'" UNF 19 
UNF "O3'" "O3'" O 0 1 N N N -5.708 2.231  52.093 1.500  -2.746 0.103  "O3'" UNF 20 
UNF "O5'" "O5'" O 0 1 N N N -6.119 5.571  54.710 2.937  1.116  -0.324 "O5'" UNF 21 
UNF "O6'" "O6'" O 0 1 N N N -4.719 3.447  57.226 -0.031 1.770  -2.349 "O6'" UNF 22 
UNF OAC   OAC   O 0 1 N N N -4.573 5.610  56.679 1.062  2.871  -0.775 OAC   UNF 23 
UNF OAN   OAN   O 0 1 N N N -3.418 -0.730 52.442 -3.377 -2.454 -1.426 OAN   UNF 24 
UNF H1    H1    H 0 1 N N N -2.838 2.561  55.479 -0.817 1.120  -0.406 H1    UNF 25 
UNF H2    H2    H 0 1 N N N -0.748 2.796  53.968 -0.642 1.688  2.032  H2    UNF 26 
UNF H3    H3    H 0 1 N N N -2.569 4.610  52.319 -3.185 1.676  2.423  H3    UNF 27 
UNF HA    HA    H 0 1 N N N -1.363 4.451  55.539 -1.686 0.145  3.527  HA    UNF 28 
UNF H41C  H41C  H 0 0 N N N -2.076 2.619  50.455 -4.619 0.599  0.688  H41C  UNF 29 
UNF HB    HB    H 0 1 N N N -0.620 4.467  50.913 -3.465 3.118  0.540  HB    UNF 30 
UNF HAN   HAN   H 0 1 N N N -3.592 -1.524 51.950 -4.002 -3.027 -1.892 HAN   UNF 31 
UNF "H4'" "H4'" H 0 1 N N N -5.386 2.140  54.764 0.431  -0.816 -1.442 "H4'" UNF 32 
UNF "H1'" "H1'" H 0 1 N N N -8.011 5.229  53.894 4.414  -0.143 -1.033 "H1'" UNF 33 
UNF "H2'" "H2'" H 0 1 N N N -5.411 4.902  52.221 2.810  -0.889 1.456  "H2'" UNF 34 
UNF HC    HC    H 0 1 N N N -7.280 7.523  53.648 5.365  1.401  0.522  HC    UNF 35 
UNF "H3'" "H3'" H 0 1 N N N -7.256 2.782  53.371 2.635  -1.918 -1.414 "H3'" UNF 36 
UNF HD    HD    H 0 1 N N N -8.153 4.641  51.586 4.962  -1.915 1.270  HD    UNF 37 
UNF HE    HE    H 0 1 N N N -5.589 2.692  51.271 2.076  -3.500 0.291  HE    UNF 38 
UNF "H5'" "H5'" H 0 1 N N N -6.929 3.846  55.621 2.382  0.482  -2.211 "H5'" UNF 39 
UNF "H6'" "H6'" H 0 1 N N N -4.116 3.712  57.911 -0.628 2.526  -2.434 "H6'" UNF 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 
UNF C1    C2    SING N N 1  
UNF C1    O1    SING N N 2  
UNF C1    O5    SING N N 3  
UNF C2    C3    SING N N 4  
UNF C2    O2    SING N N 5  
UNF C3    C4    SING N N 6  
UNF C3    O3    SING N N 7  
UNF C4    C5    DOUB N N 8  
UNF C5    C6    SING N N 9  
UNF C5    O5    SING N N 10 
UNF C6    O6    DOUB N N 11 
UNF C6    OAN   SING N N 12 
UNF O1    "C4'" SING N N 13 
UNF "C1'" "C2'" SING N N 14 
UNF "C1'" "O1'" SING N N 15 
UNF "C1'" "O5'" SING N N 16 
UNF "C2'" "C3'" SING N N 17 
UNF "C2'" "O2'" SING N N 18 
UNF "C3'" "C4'" SING N N 19 
UNF "C3'" "O3'" SING N N 20 
UNF "C4'" "C5'" SING N N 21 
UNF "C5'" "C6'" SING N N 22 
UNF "C5'" "O5'" SING N N 23 
UNF "C6'" "O6'" SING N N 24 
UNF "C6'" OAC   DOUB N N 25 
UNF C1    H1    SING N N 26 
UNF C2    H2    SING N N 27 
UNF C3    H3    SING N N 28 
UNF O2    HA    SING N N 29 
UNF C4    H41C  SING N N 30 
UNF O3    HB    SING N N 31 
UNF OAN   HAN   SING N N 32 
UNF "C4'" "H4'" SING N N 33 
UNF "C1'" "H1'" SING N N 34 
UNF "C2'" "H2'" SING N N 35 
UNF "O1'" HC    SING N N 36 
UNF "C3'" "H3'" SING N N 37 
UNF "O2'" HD    SING N N 38 
UNF "O3'" HE    SING N N 39 
UNF "C5'" "H5'" SING N N 40 
UNF "O6'" "H6'" 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 
UNF SMILES           ACDLabs              10.04 O=C(O)C=2OC(OC1C(OC(O)C(O)C1O)C(=O)O)C(O)C(O)C=2                                                                                                             
UNF InChI            InChI                1.01  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 
UNF 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                                                                              
UNF 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                                                                                        
UNF 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                                                                        
UNF 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 
UNF "SYSTEMATIC NAME" ACDLabs              10.04 "4-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranuronic acid"                                             
UNF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5R,6S)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5,6-trihydroxy-oxan-3-yl]oxy-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid" 
# 
