data_GC4
# 
_chem_comp.id                                    GC4 
_chem_comp.name                                  "4-DEOXY-D-GLUCURONIC ACID" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H10 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-11-08 
_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                        178.140 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GC4 
_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        1DBO 
_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 
GC4 C1  C1  C 0 1 N N R 26.636 22.832 -2.431 -1.174 -0.327 -0.978 C1  GC4 1  
GC4 C2  C2  C 0 1 N N R 25.773 23.331 -3.603 0.015  0.233  -1.759 C2  GC4 2  
GC4 C3  C3  C 0 1 N N S 25.724 24.877 -3.621 1.314  -0.219 -1.082 C3  GC4 3  
GC4 C4  C4  C 0 1 N N N 27.089 25.531 -3.274 1.260  0.169  0.399  C4  GC4 4  
GC4 C5  C5  C 0 1 N N S 28.242 24.668 -2.751 -0.024 -0.389 1.014  C5  GC4 5  
GC4 O5  O5  O 0 1 N N N 27.985 23.254 -2.629 -1.158 0.172  0.357  O5  GC4 6  
GC4 C6  C6  C 0 1 N N N 29.548 25.317 -2.314 -0.071 -0.038 2.479  C6  GC4 7  
GC4 O6A O6A O 0 1 N N N 29.695 26.552 -2.462 -0.981 0.628  2.912  O6A GC4 8  
GC4 O6B O6B O 0 1 N N N 30.400 24.599 -1.751 0.897  -0.467 3.303  O6B GC4 9  
GC4 O2  O2  O 0 1 N N N 26.297 22.861 -4.838 -0.024 -0.250 -3.103 O2  GC4 10 
GC4 O3  O3  O 0 1 N N N 24.953 25.336 -2.509 2.429  0.421  -1.706 O3  GC4 11 
GC4 O1  O1  O 0 1 N Y N 26.494 24.310 1.377  -2.389 0.066  -1.618 O1  GC4 12 
GC4 H1  H1  H 0 1 N N N 26.262 21.782 -2.464 -1.112 -1.415 -0.958 H1  GC4 13 
GC4 H2  H2  H 0 1 N N N 24.739 22.934 -3.466 -0.029 1.322  -1.762 H2  GC4 14 
GC4 H3  H3  H 0 1 N N N 25.351 25.135 -4.639 1.417  -1.300 -1.173 H3  GC4 15 
GC4 H41 1H4 H 0 1 N N N 27.447 26.093 -4.167 2.124  -0.246 0.917  H41 GC4 16 
GC4 H42 2H4 H 0 1 N N N 26.909 26.357 -2.547 1.266  1.255  0.491  H42 GC4 17 
GC4 H5  H5  H 0 1 N N N 29.264 24.539 -3.176 -0.038 -1.473 0.900  H5  GC4 18 
GC4 HOB HOB H 0 1 N N N 31.214 25.004 -1.478 0.867  -0.242 4.243  HOB GC4 19 
GC4 HO2 HO2 H 0 1 N N N 25.764 23.169 -5.561 -0.858 0.054  -3.485 HO2 GC4 20 
GC4 HO3 HO3 H 0 1 N N N 24.922 26.285 -2.520 3.222  0.113  -1.246 HO3 GC4 21 
GC4 HO1 HO1 H 0 1 N N N 27.026 24.001 2.100  -3.114 -0.311 -1.101 HO1 GC4 22 
# 
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 
GC4 C1  C2  SING N N 1  
GC4 C1  O5  SING N N 2  
GC4 C1  O1  SING N N 3  
GC4 C1  H1  SING N N 4  
GC4 C2  C3  SING N N 5  
GC4 C2  O2  SING N N 6  
GC4 C2  H2  SING N N 7  
GC4 C3  C4  SING N N 8  
GC4 C3  O3  SING N N 9  
GC4 C3  H3  SING N N 10 
GC4 C4  C5  SING N N 11 
GC4 C4  H41 SING N N 12 
GC4 C4  H42 SING N N 13 
GC4 C5  O5  SING N N 14 
GC4 C5  C6  SING N N 15 
GC4 C5  H5  SING N N 16 
GC4 C6  O6A DOUB N N 17 
GC4 C6  O6B SING N N 18 
GC4 O6B HOB SING N N 19 
GC4 O2  HO2 SING N N 20 
GC4 O3  HO3 SING N N 21 
GC4 O1  HO1 SING N N 22 
# 
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 
GC4 SMILES           ACDLabs              10.04 O=C(O)C1OC(O)C(O)C(O)C1                                                                          
GC4 InChI            InChI                1.02b InChI=1/C6H10O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h2-4,6-8,11H,1H2,(H,9,10)/t2-,3-,4+,6+/m0/s1/f/h9H 
GC4 InChIKey         InChI                1.02b OGDYCNQXUUBOMI-YQVNTDEBDT                                                                        
GC4 SMILES_CANONICAL CACTVS               3.341 O[C@H]1C[C@H](O[C@@H](O)[C@@H]1O)C(O)=O                                                          
GC4 SMILES           CACTVS               3.341 O[CH]1C[CH](O[CH](O)[CH]1O)C(O)=O                                                                
GC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H]([C@@H](OC1C(=O)O)O)O)O                                                            
GC4 SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(OC1C(=O)O)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 
GC4 "SYSTEMATIC NAME" ACDLabs              10.04 "4-deoxy-beta-D-xylo-hexopyranuronic acid"           
GC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5R,6R)-4,5,6-trihydroxyoxane-2-carboxylic acid" 
# 
