data_GCV
# 
_chem_comp.id                                    GCV 
_chem_comp.name                                  "4-O-METHYL-ALPHA-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                     2001-11-06 
_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                     GCV 
_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        1H41 
_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 
GCV C7  C7  C 0 1 N N N 5.672  -11.745 7.235 -2.823 -0.217 1.272  C7  GCV 1  
GCV C1  C1  C 0 1 N N S 9.220  -12.824 3.472 1.561  -0.147 -1.363 C1  GCV 2  
GCV C2  C2  C 0 1 N N R 9.745  -12.168 4.773 0.212  -0.529 -1.977 C2  GCV 3  
GCV C3  C3  C 0 1 N N R 8.777  -12.405 5.933 -0.906 0.179  -1.206 C3  GCV 4  
GCV C4  C4  C 0 1 N N S 7.312  -12.211 5.580 -0.754 -0.142 0.284  C4  GCV 5  
GCV C5  C5  C 0 1 N N S 6.991  -12.996 4.319 0.667  0.208  0.729  C5  GCV 6  
GCV C6  C6  C 0 1 N N N 5.558  -12.789 3.881 0.817  -0.075 2.202  C6  GCV 7  
GCV O1  O1  O 0 1 N Y N 9.394  -14.247 3.561 1.725  1.270  -1.422 O1  GCV 8  
GCV O2  O2  O 0 1 N N N 11.000 -12.799 5.142 0.178  -0.125 -3.348 O2  GCV 9  
GCV O3  O3  O 0 1 N N N 9.158  -11.512 7.015 -2.177 -0.280 -1.668 O3  GCV 10 
GCV O4  O4  O 0 1 N N N 6.517  -12.712 6.656 -1.694 0.626  1.038  O4  GCV 11 
GCV O5  O5  O 0 1 N N N 7.842  -12.563 3.260 1.609  -0.572 -0.002 O5  GCV 12 
GCV O6A O6A O 0 1 N N N 4.691  -13.437 4.426 1.602  -0.914 2.578  O6A GCV 13 
GCV O6B O6B O 0 1 N N N 5.302  -11.984 2.950 0.079  0.601  3.095  O6B GCV 14 
GCV H71 1H7 H 0 1 N N N 5.051  -12.136 8.074 -3.568 0.325  1.855  H71 GCV 15 
GCV H72 2H7 H 0 1 N N N 6.258  -10.854 7.561 -3.257 -0.518 0.318  H72 GCV 16 
GCV H73 3H7 H 0 1 N N N 5.028  -11.270 6.458 -2.507 -1.103 1.823  H73 GCV 17 
GCV H1  H1  H 0 1 N N N 9.804  -12.437 2.605 2.363  -0.629 -1.922 H1  GCV 18 
GCV H2  H2  H 0 1 N N N 9.897  -11.074 4.617 0.074  -1.608 -1.911 H2  GCV 19 
GCV H3  H3  H 0 1 N N N 8.911  -13.454 6.287 -0.830 1.256  -1.357 H3  GCV 20 
GCV H4  H4  H 0 1 N N N 7.098  -11.128 5.420 -0.936 -1.204 0.449  H4  GCV 21 
GCV H5  H5  H 0 1 N N N 7.164  -14.081 4.508 0.852  1.266  0.544  H5  GCV 22 
GCV HO1 HO1 H 0 1 N N N 9.072  -14.649 2.763 2.585  1.469  -1.026 HO1 GCV 23 
GCV HO2 HO2 H 0 1 N N N 11.322 -12.397 5.940 0.896  -0.593 -3.795 HO2 GCV 24 
GCV HO3 HO3 H 0 1 N N N 8.557  -11.659 7.736 -2.230 -0.058 -2.608 HO3 GCV 25 
GCV HOB HOB H 0 1 N N N 4.402  -11.854 2.674 0.175  0.419  4.039  HOB GCV 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 
GCV C7  O4  SING N N 1  
GCV C7  H71 SING N N 2  
GCV C7  H72 SING N N 3  
GCV C7  H73 SING N N 4  
GCV C1  C2  SING N N 5  
GCV C1  O1  SING N N 6  
GCV C1  O5  SING N N 7  
GCV C1  H1  SING N N 8  
GCV C2  C3  SING N N 9  
GCV C2  O2  SING N N 10 
GCV C2  H2  SING N N 11 
GCV C3  C4  SING N N 12 
GCV C3  O3  SING N N 13 
GCV C3  H3  SING N N 14 
GCV C4  C5  SING N N 15 
GCV C4  O4  SING N N 16 
GCV C4  H4  SING N N 17 
GCV C5  C6  SING N N 18 
GCV C5  O5  SING N N 19 
GCV C5  H5  SING N N 20 
GCV C6  O6A DOUB N N 21 
GCV C6  O6B SING N N 22 
GCV O1  HO1 SING N N 23 
GCV O2  HO2 SING N N 24 
GCV O3  HO3 SING N N 25 
GCV 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 
GCV SMILES           ACDLabs              10.04 O=C(O)C1OC(O)C(O)C(O)C1OC                                                                                   
GCV 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 
GCV InChIKey         InChI                1.02b WGLLPAPKWFDHHV-LSNKZNPZDD                                                                                   
GCV SMILES_CANONICAL CACTVS               3.341 CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1C(O)=O                                                            
GCV SMILES           CACTVS               3.341 CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(O)=O                                                                    
GCV 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                                                             
GCV 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 
GCV "SYSTEMATIC NAME" ACDLabs              10.04 "4-O-methyl-alpha-D-glucopyranuronic acid"                            
GCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-methoxy-oxane-2-carboxylic acid" 
# 
