data_M8C
# 
_chem_comp.id                                    M8C 
_chem_comp.name                                  "METHYL ALPHA-D-GALACTOPYRANURONATE" 
_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                         "ALPHA-D-GALACTOPYRANURONIC METHYL ESTER; (2S,3R,4S,5R,6S)-METHYL 3,4,5,6-TETRAHYDROXY-TETRAHYDRO-2H-PYRAN-2-CARBOXYLATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_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                     M8C 
_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        ? 
_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 
M8C C1   C1   C 0 1 N N S 28.163 -1.297 0.095  1.484  0.421  -4.237 C1   M8C 1  
M8C C2   C2   C 0 1 N N R 27.825 0.162  -0.218 1.927  -0.993 -4.632 C2   M8C 2  
M8C C3   C3   C 0 1 N N S 26.529 0.576  0.479  1.106  -2.048 -3.885 C3   M8C 3  
M8C O4   O4   O 0 1 N N N 25.090 -0.316 -1.253 2.485  -1.963 -1.904 O4   M8C 4  
M8C C5   C5   C 0 1 N N S 25.851 -1.840 0.477  0.727  -0.333 -2.106 C5   M8C 5  
M8C C6   C6   C 0 1 N N N 24.798 -2.851 0.115  0.878  0.017  -0.660 C6   M8C 6  
M8C O6A  O6A  O 0 1 N N N 25.090 -3.913 -0.429 1.623  0.892  -0.241 O6A  M8C 7  
M8C O6B  O6B  O 0 1 N N N 23.415 -2.564 0.425  0.068  -0.784 0.089  O6B  M8C 8  
M8C CH3  CH3  C 0 1 N N N 22.387 -3.344 -0.175 0.114  -0.555 1.501  CH3  M8C 9  
M8C O5   O5   O 0 1 N N N 27.056 -2.148 -0.234 1.548  0.592  -2.818 O5   M8C 10 
M8C C4   C4   C 0 1 N N R 25.408 -0.409 0.144  1.148  -1.776 -2.378 C4   M8C 11 
M8C O3   O3   O 0 1 N N N 26.160 1.907  0.090  1.627  -3.351 -4.132 O3   M8C 12 
M8C O2   O2   O 0 1 N N N 28.896 1.006  0.225  1.781  -1.150 -6.039 O2   M8C 13 
M8C O1   O1   O 0 1 N N N 28.484 -1.415 1.486  0.175  0.683  -4.744 O1   M8C 14 
M8C H1   H1   H 0 1 N N N 29.027 -1.610 -0.509 2.149  1.159  -4.696 H1   M8C 15 
M8C H2   H2   H 0 1 N N N 27.690 0.267  -1.305 2.990  -1.129 -4.401 H2   M8C 16 
M8C H3   H3   H 0 1 N N N 26.693 0.561  1.567  0.071  -2.047 -4.246 H3   M8C 17 
M8C HO4  HO4  H 0 1 N N N 24.147 -0.295 -1.363 2.994  -2.300 -2.655 HO4  M8C 18 
M8C H5   H5   H 0 1 N N N 26.019 -1.892 1.563  -0.325 -0.171 -2.369 H5   M8C 19 
M8C HH31 1HH3 H 0 0 N N N 21.599 -3.545 0.566  -0.462 -1.329 2.015  HH31 M8C 20 
M8C HH32 2HH3 H 0 0 N N N 21.958 -2.794 -1.026 -0.299 0.431  1.725  HH32 M8C 21 
M8C HH33 3HH3 H 0 0 N N N 22.809 -4.296 -0.529 1.154  -0.597 1.835  HH33 M8C 22 
M8C H4   H4   H 0 1 N N N 24.518 -0.160 0.741  0.519  -2.489 -1.835 H4   M8C 23 
M8C HO3  HO3  H 0 1 N N N 26.078 2.452  0.864  2.362  -3.478 -3.512 HO3  M8C 24 
M8C HO2  HO2  H 0 1 N N N 29.475 1.193  -0.505 2.542  -1.672 -6.341 HO2  M8C 25 
M8C HO1  HO1  H 0 1 N N N 29.428 -1.441 1.593  0.270  0.798  -5.701 HO1  M8C 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 
M8C C1  O5   SING N N 1  
M8C C1  C2   SING N N 2  
M8C C1  O1   SING N N 3  
M8C C1  H1   SING N N 4  
M8C C2  O2   SING N N 5  
M8C C2  C3   SING N N 6  
M8C C2  H2   SING N N 7  
M8C C3  O3   SING N N 8  
M8C C3  C4   SING N N 9  
M8C C3  H3   SING N N 10 
M8C O4  C4   SING N N 11 
M8C O4  HO4  SING N N 12 
M8C C5  O5   SING N N 13 
M8C C5  C6   SING N N 14 
M8C C5  C4   SING N N 15 
M8C C5  H5   SING N N 16 
M8C C6  O6A  DOUB N N 17 
M8C C6  O6B  SING N N 18 
M8C O6B CH3  SING N N 19 
M8C CH3 HH31 SING N N 20 
M8C CH3 HH32 SING N N 21 
M8C CH3 HH33 SING N N 22 
M8C C4  H4   SING N N 23 
M8C O3  HO3  SING N N 24 
M8C O2  HO2  SING N N 25 
M8C O1  HO1  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 
M8C SMILES           ACDLabs              10.04 O=C(OC)C1OC(O)C(O)C(O)C1O                                                                
M8C InChI            InChI                1.02b InChI=1/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3+,4+,5-,6-/m0/s1 
M8C InChIKey         InChI                1.02b DICCNWCUKCYGNF-KGJVWPDLBN                                                                
M8C SMILES_CANONICAL CACTVS               3.341 COC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O                                           
M8C SMILES           CACTVS               3.341 COC(=O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O                                                 
M8C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O                                       
M8C SMILES           "OpenEye OEToolkits" 1.5.0 COC(=O)C1C(C(C(C(O1)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 
M8C "SYSTEMATIC NAME" ACDLabs              10.04 "methyl alpha-D-galactopyranuronate"                              
M8C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate" 
# 
