data_GMH
# 
_chem_comp.id                                    GMH 
_chem_comp.name                                  L-GLYCERO-D-MANNO-HEPTOPYRANOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H14 O7" 
_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                        210.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GMH 
_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        1FCP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
GMH C1  C1  C 0 1 N N S 58.655 63.418 56.490 1.729  0.015  -0.981 C1  GMH 1  
GMH C2  C2  C 0 1 N N S 58.563 61.916 56.144 0.783  -0.269 -2.149 C2  GMH 2  
GMH C3  C3  C 0 1 N N S 57.506 61.262 57.057 -0.529 0.488  -1.925 C3  GMH 3  
GMH C4  C4  C 0 1 N N S 57.865 61.475 58.536 -1.075 0.123  -0.540 C4  GMH 4  
GMH C5  C5  C 0 1 N N R 57.963 62.990 58.762 0.010  0.379  0.506  C5  GMH 5  
GMH C6  C6  C 0 1 N N S 58.260 63.363 60.213 -0.535 0.051  1.897  C6  GMH 6  
GMH C7  C7  C 0 1 N N N 57.972 64.840 60.433 0.548  0.311  2.945  C7  GMH 7  
GMH O1  O1  O 0 1 N Y N 57.460 64.078 56.108 1.965  1.422  -0.895 O1  GMH 8  
GMH O2  O2  O 0 1 N N N 59.830 61.323 56.367 0.521  -1.672 -2.221 O2  GMH 9  
GMH O3  O3  O 0 1 N N N 57.238 59.854 56.792 -1.475 0.116  -2.930 O3  GMH 10 
GMH O4  O4  O 0 1 N N N 56.828 60.923 59.379 -2.219 0.928  -0.249 O4  GMH 11 
GMH O5  O5  O 0 1 N N N 58.957 63.559 57.880 1.144  -0.442 0.236  O5  GMH 12 
GMH O6  O6  O 0 1 N N N 59.614 63.083 60.526 -0.924 -1.322 1.944  O6  GMH 13 
GMH O7  O7  O 0 1 N N N 58.389 65.218 61.734 0.037  0.004  4.244  O7  GMH 14 
GMH H1  H1  H 0 1 N N N 59.479 63.905 55.918 2.675  -0.501 -1.145 H1  GMH 15 
GMH H2  H2  H 0 1 N N N 58.268 61.773 55.078 1.243  0.063  -3.080 H2  GMH 16 
GMH H3  H3  H 0 1 N N N 56.552 61.785 56.812 -0.345 1.561  -1.976 H3  GMH 17 
GMH H4  H4  H 0 1 N N N 58.826 60.969 58.787 -1.356 -0.929 -0.525 H4  GMH 18 
GMH H5  H5  H 0 1 N N N 56.960 63.417 58.526 0.307  1.428  0.471  H5  GMH 19 
GMH H6  H6  H 0 1 N N N 57.605 62.756 60.882 -1.400 0.681  2.105  H6  GMH 20 
GMH H71 1H7 H 0 1 N N N 58.429 65.479 59.642 0.844  1.359  2.909  H71 GMH 21 
GMH H72 2H7 H 0 1 N N N 56.902 65.092 60.244 1.413  -0.318 2.737  H72 GMH 22 
GMH HO1 HO1 H 0 1 N N N 57.516 65.002 56.320 2.568  1.559  -0.151 HO1 GMH 23 
GMH HO2 HO2 H 0 1 N N N 59.773 60.398 56.154 1.373  -2.109 -2.355 HO2 GMH 24 
GMH HO3 HO3 H 0 1 N N N 56.586 59.451 57.354 -1.085 0.352  -3.782 HO3 GMH 25 
GMH HO4 HO4 H 0 1 N N N 57.049 61.054 60.293 -2.874 0.741  -0.936 HO4 GMH 26 
GMH HO6 HO6 H 0 1 N N N 59.798 63.315 61.428 -0.132 -1.843 1.755  HO6 GMH 27 
GMH HO7 HO7 H 0 1 N N N 58.209 66.140 61.871 0.750  0.181  4.874  HO7 GMH 28 
# 
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 
GMH C1 C2  SING N N 1  
GMH C1 O1  SING N N 2  
GMH C1 O5  SING N N 3  
GMH C1 H1  SING N N 4  
GMH C2 C3  SING N N 5  
GMH C2 O2  SING N N 6  
GMH C2 H2  SING N N 7  
GMH C3 C4  SING N N 8  
GMH C3 O3  SING N N 9  
GMH C3 H3  SING N N 10 
GMH C4 C5  SING N N 11 
GMH C4 O4  SING N N 12 
GMH C4 H4  SING N N 13 
GMH C5 C6  SING N N 14 
GMH C5 O5  SING N N 15 
GMH C5 H5  SING N N 16 
GMH C6 C7  SING N N 17 
GMH C6 O6  SING N N 18 
GMH C6 H6  SING N N 19 
GMH C7 O7  SING N N 20 
GMH C7 H71 SING N N 21 
GMH C7 H72 SING N N 22 
GMH O1 HO1 SING N N 23 
GMH O2 HO2 SING N N 24 
GMH O3 HO3 SING N N 25 
GMH O4 HO4 SING N N 26 
GMH O6 HO6 SING N N 27 
GMH O7 HO7 SING N N 28 
# 
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 
GMH SMILES           ACDLabs              10.04 OC1C(O)C(OC(O)C1O)C(O)CO                                                                
GMH InChI            InChI                1.02b InChI=1/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1 
GMH InChIKey         InChI                1.02b BGWQRWREUZVRGI-QQABCQGCBP                                                               
GMH SMILES_CANONICAL CACTVS               3.341 OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O                                     
GMH SMILES           CACTVS               3.341 OC[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O                                              
GMH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)O                                
GMH SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C1C(C(C(C(O1)O)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 
GMH "SYSTEMATIC NAME" ACDLabs              10.04 L-glycero-alpha-D-manno-heptopyranose                            
GMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol 
# 
