data_GE3
# 
_chem_comp.id                                    GE3 
_chem_comp.name                                  5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-04 
_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                        177.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GE3 
_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        1BYJ 
_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 
GE3 C    C    C 0 1 N N N 1.864  5.139 -1.932 -1.159 -0.400 -1.482 C    GE3 1  
GE3 C1   C1   C 0 1 N N R 0.908  5.963 -1.025 -1.331 -0.050 -0.001 C1   GE3 2  
GE3 O11  O11  O 0 1 N N N -0.366 5.997 -1.665 -1.787 1.297  0.121  O11  GE3 3  
GE3 C2   C2   C 0 1 N N R 1.497  7.417 -0.856 0.020  -0.196 0.705  C2   GE3 4  
GE3 C3   C3   C 0 1 N N R 1.736  8.066 -2.266 1.064  0.635  -0.047 C3   GE3 5  
GE3 C4   C4   C 0 1 N N S 2.694  7.180 -3.102 1.054  0.231  -1.523 C4   GE3 6  
GE3 O4   O4   O 0 1 N N N 4.031  7.244 -2.546 1.343  -1.163 -1.635 O4   GE3 7  
GE3 O3   O3   O 0 1 N N N 2.173  5.818 -3.182 -0.229 0.495  -2.088 O3   GE3 8  
GE3 OH   OH   O 0 1 N N N 2.286  9.375 -2.158 2.359  0.394  0.506  OH   GE3 9  
GE3 N1   N1   N 0 1 N N N 0.751  8.310 0.096  -0.091 0.287  2.088  N1   GE3 10 
GE3 C31  C31  C 0 1 N N N -0.576 8.828 -0.294 0.876  -0.480 2.883  C31  GE3 11 
GE3 C41  C41  C 0 1 N N N 0.734  5.199 0.307  -2.351 -0.998 0.632  C41  GE3 12 
GE3 H1   1H   H 0 1 N N N 1.425  4.150 -2.166 -2.121 -0.319 -1.987 H1   GE3 13 
GE3 H2A  2H   H 0 1 N N N 2.804  4.922 -1.392 -0.789 -1.421 -1.570 H2A  GE3 14 
GE3 HOB  HOB  H 0 1 N N N -0.939 6.506 -1.086 -2.633 1.350  -0.343 HOB  GE3 15 
GE3 H2   H2   H 0 1 N N N 2.494  7.294 -0.389 0.321  -1.244 0.708  H2   GE3 16 
GE3 H3   H3   H 0 1 N N N 0.777  8.134 -2.814 0.820  1.694  0.041  H3   GE3 17 
GE3 H4   H4   H 0 1 N N N 2.751  7.561 -4.131 1.810  0.802  -2.061 H4   GE3 18 
GE3 HO4  HO4  H 0 1 N N N 4.618  6.700 -3.058 1.326  -1.377 -2.578 HO4  GE3 19 
GE3 HOH  HOH  H 0 1 N N N 1.652  9.887 -1.649 2.983  0.936  0.004  HOH  GE3 20 
GE3 HN1  HN1  H 0 1 N N N 1.354  9.094 0.369  -1.008 0.023  2.414  HN1  GE3 21 
GE3 H311 1H31 H 0 0 N N N -0.490 9.538 -1.135 0.830  -0.155 3.923  H311 GE3 22 
GE3 H312 2H31 H 0 0 N N N -1.278 8.023 -0.568 0.635  -1.541 2.823  H312 GE3 23 
GE3 H313 3H31 H 0 0 N N N -1.026 9.376 0.552  1.880  -0.313 2.494  H313 GE3 24 
GE3 H411 1H41 H 0 0 N N N 1.689  5.099 0.856  -3.309 -0.895 0.122  H411 GE3 25 
GE3 H412 2H41 H 0 0 N N N 0.028  5.712 0.985  -1.999 -2.025 0.540  H412 GE3 26 
GE3 H413 3H41 H 0 0 N N N 0.336  4.178 0.151  -2.473 -0.748 1.686  H413 GE3 27 
# 
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 
GE3 C   C1   SING N N 1  
GE3 C   O3   SING N N 2  
GE3 C   H1   SING N N 3  
GE3 C   H2A  SING N N 4  
GE3 C1  O11  SING N N 5  
GE3 C1  C2   SING N N 6  
GE3 C1  C41  SING N N 7  
GE3 O11 HOB  SING N N 8  
GE3 C2  C3   SING N N 9  
GE3 C2  N1   SING N N 10 
GE3 C2  H2   SING N N 11 
GE3 C3  C4   SING N N 12 
GE3 C3  OH   SING N N 13 
GE3 C3  H3   SING N N 14 
GE3 C4  O4   SING N N 15 
GE3 C4  O3   SING N N 16 
GE3 C4  H4   SING N N 17 
GE3 O4  HO4  SING N N 18 
GE3 OH  HOH  SING N N 19 
GE3 N1  C31  SING N N 20 
GE3 N1  HN1  SING N N 21 
GE3 C31 H311 SING N N 22 
GE3 C31 H312 SING N N 23 
GE3 C31 H313 SING N N 24 
GE3 C41 H411 SING N N 25 
GE3 C41 H412 SING N N 26 
GE3 C41 H413 SING N N 27 
# 
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 
GE3 SMILES           ACDLabs              10.04 OC1C(NC)C(O)(COC1O)C                                                                   
GE3 InChI            InChI                1.02b InChI=1/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1 
GE3 InChIKey         InChI                1.02b VXWORWYFOFDZLY-JWXFUTCRBF                                                              
GE3 SMILES_CANONICAL CACTVS               3.341 CN[C@@H]1[C@@H](O)[C@@H](O)OC[C@]1(C)O                                                 
GE3 SMILES           CACTVS               3.341 CN[CH]1[CH](O)[CH](O)OC[C]1(C)O                                                        
GE3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O)O                                                 
GE3 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(COC(C(C1NC)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 
GE3 "SYSTEMATIC NAME" ACDLabs              10.04 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranose 
GE3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4R,5R)-5-methyl-4-methylamino-oxane-2,3,5-triol    
# 
