data_GCW
# 
_chem_comp.id                                    GCW 
_chem_comp.name                                  "4-O-METHYL-BETA-D-GLUCURONIC ACID" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H12 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-03-22 
_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                        208.166 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GCW 
_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        1L8N 
_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 
GCW O1  O1  O 0 1 N Y N 22.616 33.089 152.434 2.157  -0.150 -2.520 O1  GCW 1  
GCW C1  C1  C 0 1 N N R 22.733 34.200 153.301 1.198  0.290  -1.556 C1  GCW 2  
GCW C2  C2  C 0 1 N N R 24.208 34.130 153.821 -0.188 -0.229 -1.943 C2  GCW 3  
GCW C3  C3  C 0 1 N N R 24.630 35.501 154.401 -1.213 0.275  -0.922 C3  GCW 4  
GCW C4  C4  C 0 1 N N S 24.402 36.610 153.347 -0.738 -0.113 0.482  C4  GCW 5  
GCW C5  C5  C 0 1 N N S 22.852 36.601 153.037 0.689  0.396  0.687  C5  GCW 6  
GCW C6  C6  C 0 1 N N N 22.484 37.663 151.966 1.154  0.045  2.077  C6  GCW 7  
GCW C7  C7  C 0 1 N N N 25.747 38.676 153.052 -2.554 -0.523 1.824  C7  GCW 8  
GCW O2  O2  O 0 1 N N N 24.218 33.161 154.874 -0.534 0.248  -3.244 O2  GCW 9  
GCW O3  O3  O 0 1 N N N 25.980 35.398 154.766 -2.486 -0.321 -1.180 O3  GCW 10 
GCW O4  O4  O 0 1 N N N 24.809 37.898 153.855 -1.600 0.475  1.458  O4  GCW 11 
GCW O5  O5  O 0 1 N N N 22.593 35.309 152.379 1.559  -0.206 -0.269 O5  GCW 12 
GCW O6A O6A O 0 1 N N N 22.466 38.860 152.341 2.091  -0.701 2.230  O6A GCW 13 
GCW O6B O6B O 0 1 N N N 22.153 37.214 150.841 0.526  0.563  3.145  O6B GCW 14 
GCW HO1 HO1 H 0 1 N N N 21.721 33.132 152.119 3.014  0.197  -2.240 HO1 GCW 15 
GCW H1  H1  H 0 1 N N N 22.021 34.261 154.157 1.183  1.380  -1.533 H1  GCW 16 
GCW H2  H2  H 0 1 N N N 24.909 33.862 152.997 -0.181 -1.319 -1.945 H2  GCW 17 
GCW H3  H3  H 0 1 N N N 24.021 35.773 155.294 -1.296 1.360  -0.992 H3  GCW 18 
GCW H4  H4  H 0 1 N N N 25.006 36.424 152.429 -0.757 -1.198 0.586  H4  GCW 19 
GCW H5  H5  H 0 1 N N N 22.284 36.789 153.978 0.707  1.479  0.561  H5  GCW 20 
GCW H71 1H7 H 0 1 N N N 25.336 38.799 152.023 -3.231 -0.121 2.577  H71 GCW 21 
GCW H72 2H7 H 0 1 N N N 26.062 39.671 153.445 -3.124 -0.821 0.944  H72 GCW 22 
GCW H73 3H7 H 0 1 N N N 26.653 38.060 152.844 -2.034 -1.391 2.229  H73 GCW 23 
GCW HO2 HO2 H 0 1 N N N 25.113 33.119 155.190 0.135  -0.091 -3.854 HO2 GCW 24 
GCW HO3 HO3 H 0 1 N N N 26.239 36.240 155.122 -2.745 -0.050 -2.071 HO3 GCW 25 
GCW HOB HOB H 0 1 N N N 21.928 37.864 150.186 0.824  0.337  4.037  HOB GCW 26 
# 
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 
GCW O1  C1  SING N N 1  
GCW O1  HO1 SING N N 2  
GCW C1  C2  SING N N 3  
GCW C1  O5  SING N N 4  
GCW C1  H1  SING N N 5  
GCW C2  C3  SING N N 6  
GCW C2  O2  SING N N 7  
GCW C2  H2  SING N N 8  
GCW C3  C4  SING N N 9  
GCW C3  O3  SING N N 10 
GCW C3  H3  SING N N 11 
GCW C4  C5  SING N N 12 
GCW C4  O4  SING N N 13 
GCW C4  H4  SING N N 14 
GCW C5  C6  SING N N 15 
GCW C5  O5  SING N N 16 
GCW C5  H5  SING N N 17 
GCW C6  O6A DOUB N N 18 
GCW C6  O6B SING N N 19 
GCW C7  O4  SING N N 20 
GCW C7  H71 SING N N 21 
GCW C7  H72 SING N N 22 
GCW C7  H73 SING N N 23 
GCW O2  HO2 SING N N 24 
GCW O3  HO3 SING N N 25 
GCW O6B HOB SING N N 26 
# 
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 
GCW SMILES           ACDLabs              10.04 O=C(O)C1OC(O)C(O)C(O)C1OC                                                                                   
GCW InChI            InChI                1.02b InChI=1/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1/f/h10H 
GCW InChIKey         InChI                1.02b WGLLPAPKWFDHHV-CFXLQOMQDU                                                                                   
GCW SMILES_CANONICAL CACTVS               3.341 CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O                                                             
GCW SMILES           CACTVS               3.341 CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(O)=O                                                                    
GCW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)O)O)O)O                                                            
GCW SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(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 
GCW "SYSTEMATIC NAME" ACDLabs              10.04 "4-O-methyl-beta-D-glucopyranuronic acid"                             
GCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxy-oxane-2-carboxylic acid" 
# 
