data_RAE
# 
_chem_comp.id                                    RAE 
_chem_comp.name                                  2-DEOXY-ALPHA-RHAMNOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             "ATOMS " 
_chem_comp.formula                               "C6 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-11 
_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                        148.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RAE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1M7D 
_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 
RAE C1  C1  C 0 1 N N R -6.326 21.885 32.477 1.591  -0.860 -0.299 C1  RAE 1  
RAE C2  C2  C 0 1 N N N -7.499 22.800 32.144 0.285  -1.588 -0.632 C2  RAE 2  
RAE C3  C3  C 0 1 N N S -7.675 23.868 33.226 -0.862 -0.947 0.154  C3  RAE 3  
RAE O3  O3  O 0 1 N N N -8.678 24.816 32.798 -2.096 -1.572 -0.206 O3  RAE 4  
RAE C4  C4  C 0 1 N N R -6.339 24.597 33.457 -0.926 0.546  -0.183 C4  RAE 5  
RAE O4  O4  O 0 1 N N N -6.466 25.561 34.483 -1.947 1.169  0.599  O4  RAE 6  
RAE C5  C5  C 0 1 N N S -5.249 23.600 33.806 0.426  1.191  0.132  C5  RAE 7  
RAE O5  O5  O 0 1 N N N -5.129 22.654 32.730 1.453  0.528  -0.608 O5  RAE 8  
RAE C6  C6  C 0 1 N N N -3.919 24.304 34.040 0.389  2.670  -0.258 C6  RAE 9  
RAE OXT OXT O 0 1 N Y N -6.671 21.051 33.587 1.880  -1.013 1.092  OXT RAE 10 
RAE H1  H1  H 0 1 N N N -6.111 21.238 31.614 2.404  -1.285 -0.888 H1  RAE 11 
RAE H2  H2  H 0 1 N N N -7.308 23.293 31.180 0.085  -1.507 -1.700 H2  RAE 12 
RAE H2A H2A H 0 1 N N N -8.416 22.195 32.090 0.374  -2.639 -0.356 H2A RAE 13 
RAE H3  H3  H 0 1 N N N -7.993 23.392 34.166 -0.688 -1.073 1.223  H3  RAE 14 
RAE HO3 HO3 H 0 1 N N N -9.250 25.024 33.528 -2.123 -2.522 -0.025 HO3 RAE 15 
RAE H4  H4  H 0 1 N N N -6.062 25.115 32.527 -1.152 0.670  -1.242 H4  RAE 16 
RAE HO4 HO4 H 0 1 N N N -6.494 25.125 35.326 -2.831 0.805  0.453  HO4 RAE 17 
RAE H5  H5  H 0 1 N N N -5.518 23.079 34.737 0.631  1.102  1.199  H5  RAE 18 
RAE H6  H6  H 0 1 N N N -3.419 24.474 33.075 -0.395 3.175  0.306  H6  RAE 19 
RAE H6A H6A H 0 1 N N N -4.098 25.270 34.535 1.351  3.129  -0.034 H6A RAE 20 
RAE H6B H6B H 0 1 N N N -3.280 23.677 34.679 0.184  2.759  -1.325 H6B RAE 21 
RAE HXT HXT H 0 1 N Y N -6.747 20.150 33.295 2.695  -0.576 1.375  HXT RAE 22 
# 
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 
RAE C1  C2  SING N N 1  
RAE C1  O5  SING N N 2  
RAE C1  OXT SING N N 3  
RAE C2  C3  SING N N 4  
RAE C3  O3  SING N N 5  
RAE C3  C4  SING N N 6  
RAE C4  O4  SING N N 7  
RAE C4  C5  SING N N 8  
RAE C5  O5  SING N N 9  
RAE C5  C6  SING N N 10 
RAE C1  H1  SING N N 11 
RAE C2  H2  SING N N 12 
RAE C2  H2A SING N N 13 
RAE C3  H3  SING N N 14 
RAE O3  HO3 SING N N 15 
RAE C4  H4  SING N N 16 
RAE O4  HO4 SING N N 17 
RAE C5  H5  SING N N 18 
RAE C6  H6  SING N N 19 
RAE C6  H6A SING N N 20 
RAE C6  H6B SING N N 21 
RAE OXT HXT SING N N 22 
# 
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 
RAE SMILES           ACDLabs              10.04 OC1C(OC(O)CC1O)C                                                         
RAE InChI            InChI                1.02b InChI=1/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5+,6-/m0/s1 
RAE InChIKey         InChI                1.02b FDWRIIDFYSUTDP-AZGQCCRYBQ                                                
RAE SMILES_CANONICAL CACTVS               3.341 C[C@@H]1O[C@@H](O)C[C@H](O)[C@H]1O                                       
RAE SMILES           CACTVS               3.341 C[CH]1O[CH](O)C[CH](O)[CH]1O                                             
RAE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O)O)O                                     
RAE SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)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 
RAE "SYSTEMATIC NAME" ACDLabs              10.04 2,6-dideoxy-alpha-L-arabino-hexopyranose 
RAE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4S,5R,6S)-6-methyloxane-2,4,5-triol  
# 
