data_UAP
# 
_chem_comp.id                                    UAP 
_chem_comp.name                                  "1,4-DIDEOXY-5-DEHYDRO-O2-SULFO-GLUCURONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H8 O8 S" 
_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                        240.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UAP 
_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        1BFB 
_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 
UAP C1   C1   C 0 1 N N N 8.236  -1.815 53.345 -0.014 -1.563 0.355  C1   UAP 1  
UAP C2   C2   C 0 1 N N S 7.985  -2.915 54.333 -0.593 -0.489 -0.576 C2   UAP 2  
UAP C3   C3   C 0 1 N N S 7.390  -4.151 53.652 -1.603 0.329  0.240  C3   UAP 3  
UAP C4   C4   C 0 1 N N N 8.037  -4.426 52.408 -1.005 0.594  1.598  C4   UAP 4  
UAP C5   C5   C 0 1 N N N 8.850  -3.551 51.831 0.077  -0.027 2.024  C5   UAP 5  
UAP C6   C6   C 0 1 N N N 9.498  -3.984 50.768 0.547  0.310  3.380  C6   UAP 6  
UAP O2   O2   O 0 1 N N N 9.261  -3.255 54.797 0.454  0.360  -1.048 O2   UAP 7  
UAP O3   O3   O 0 1 N N N 6.010  -4.043 53.417 -2.818 -0.408 0.384  O3   UAP 8  
UAP O5   O5   O 0 1 N N N 9.111  -2.319 52.330 0.795  -0.938 1.345  O5   UAP 9  
UAP O61  O61  O 0 1 N N N 9.258  -5.132 50.386 -0.057 1.127  4.046  O61  UAP 10 
UAP O62  O62  O 0 1 N N N 10.352 -3.267 50.239 1.647  -0.286 3.880  O62  UAP 11 
UAP S    S    S 0 1 N N N 9.398  -3.615 56.490 0.527  0.172  -2.557 S    UAP 12 
UAP O1S  O1S  O 0 1 N N N 9.063  -2.438 57.214 1.619  0.971  -2.993 O1S  UAP 13 
UAP O2S  O2S  O 0 1 N N N 10.761 -4.020 56.741 0.389  -1.224 -2.779 O2S  UAP 14 
UAP O3S  O3S  O 0 1 N N N 8.437  -4.626 56.834 -0.717 0.811  -3.155 O3S  UAP 15 
UAP H11  1H1  H 0 1 N N N 7.294  -1.387 52.928 0.591  -2.260 -0.224 H11  UAP 16 
UAP H12  2H1  H 0 1 N N N 8.623  -0.885 53.824 -0.828 -2.103 0.839  H12  UAP 17 
UAP H2   H2   H 0 1 N N N 7.274  -2.589 55.127 -1.095 -0.962 -1.420 H2   UAP 18 
UAP H3   H3   H 0 1 N N N 7.561  -4.987 54.369 -1.804 1.275  -0.263 H3   UAP 19 
UAP H4   H4   H 0 1 N N N 7.900  -5.372 51.858 -1.478 1.317  2.245  H4   UAP 20 
UAP HO3  HO3  H 0 1 N N N 5.640  -4.809 52.994 -3.417 0.139  0.910  HO3  UAP 21 
UAP HO6  HO6  H 0 1 N N N 10.819 -3.579 49.472 1.955  -0.064 4.769  HO6  UAP 22 
UAP HOS3 3HOS H 0 0 N N N 8.512  -4.823 57.760 -0.662 0.687  -4.113 HOS3 UAP 23 
# 
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 
UAP C1  C2   SING N N 1  
UAP C1  O5   SING N N 2  
UAP C1  H11  SING N N 3  
UAP C1  H12  SING N N 4  
UAP C2  C3   SING N N 5  
UAP C2  O2   SING N N 6  
UAP C2  H2   SING N N 7  
UAP C3  C4   SING N N 8  
UAP C3  O3   SING N N 9  
UAP C3  H3   SING N N 10 
UAP C4  C5   DOUB N N 11 
UAP C4  H4   SING N N 12 
UAP C5  C6   SING N N 13 
UAP C5  O5   SING N N 14 
UAP C6  O61  DOUB N N 15 
UAP C6  O62  SING N N 16 
UAP O2  S    SING N N 17 
UAP O3  HO3  SING N N 18 
UAP O62 HO6  SING N N 19 
UAP S   O1S  DOUB N N 20 
UAP S   O2S  DOUB N N 21 
UAP S   O3S  SING N N 22 
UAP O3S HOS3 SING N N 23 
# 
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 
UAP SMILES           ACDLabs              10.04 O=S(=O)(OC1C(O)C=C(OC1)C(=O)O)O                                                                                
UAP InChI            InChI                1.02b InChI=1/C6H8O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h1,3,5,7H,2H2,(H,8,9)(H,10,11,12)/t3-,5-/m0/s1/f/h8,10H 
UAP InChIKey         InChI                1.02b SLBOXLMLDIGNGG-PZZGUDBPDJ                                                                                      
UAP SMILES_CANONICAL CACTVS               3.341 O[C@H]1C=C(OC[C@@H]1O[S](O)(=O)=O)C(O)=O                                                                       
UAP SMILES           CACTVS               3.341 O[CH]1C=C(OC[CH]1O[S](O)(=O)=O)C(O)=O                                                                          
UAP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=O)(=O)O                                                                     
UAP SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C=C(O1)C(=O)O)O)OS(=O)(=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 
UAP "SYSTEMATIC NAME" ACDLabs              10.04 "2,6-anhydro-3-deoxy-5-O-sulfo-L-threo-hex-2-enonic acid"             
UAP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5S)-4-hydroxy-5-sulfooxy-5,6-dihydro-4H-pyran-2-carboxylic acid" 
# 
