data_RNT
# 
_chem_comp.id                                    RNT 
_chem_comp.name                                  L-RHAMNITOL 
_chem_comp.type                                  L-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H14 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-11-17 
_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                        166.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RNT 
_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        1DE5 
_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 
RNT C1  C1  C 0 1 N N N 30.790 25.308 62.811 0.652  0.000  -2.666 C1  RNT 1  
RNT C2  C2  C 0 1 N N S 32.141 25.918 62.710 -0.310 0.000  -1.478 C2  RNT 2  
RNT C3  C3  C 0 1 N N S 32.956 25.992 63.984 0.488  0.000  -0.173 C3  RNT 3  
RNT C4  C4  C 0 1 N N S 32.347 25.114 65.088 -0.474 0.000  1.015  C4  RNT 4  
RNT C5  C5  C 0 1 N N S 33.257 25.052 66.308 0.324  0.000  2.319  C5  RNT 5  
RNT C6  C6  C 0 1 N N N 32.683 24.258 67.447 -0.638 0.000  3.508  C6  RNT 6  
RNT O1  O1  O 0 1 N N N 29.935 26.049 61.969 -0.094 0.000  -3.885 O1  RNT 7  
RNT O2  O2  O 0 1 N N N 32.885 25.247 61.721 -1.134 1.166  -1.532 O2  RNT 8  
RNT O3  O3  O 0 1 N N N 34.325 25.624 63.749 1.311  -1.166 -0.119 O3  RNT 9  
RNT O4  O4  O 0 1 N N N 32.253 23.757 64.565 -1.298 -1.166 0.960  O4  RNT 10 
RNT O5  O5  O 0 1 N N N 33.690 26.387 66.685 1.147  1.166  2.373  O5  RNT 11 
RNT H11 H11 H 0 1 N N N 30.785 24.215 62.586 1.280  0.890  -2.625 H11 RNT 12 
RNT H12 H12 H 0 1 N N N 30.418 25.239 63.860 1.280  -0.890 -2.625 H12 RNT 13 
RNT H2  H2  H 0 1 N N N 31.941 26.983 62.447 -0.938 -0.890 -1.519 H2  RNT 14 
RNT H3  H3  H 0 1 N N N 32.934 27.051 64.330 1.116  0.890  -0.132 H3  RNT 15 
RNT H4  H4  H 0 1 N N N 31.359 25.539 65.381 -1.102 0.890  0.973  H4  RNT 16 
RNT H5  H5  H 0 1 N N N 34.167 24.476 66.018 0.952  -0.890 2.360  H5  RNT 17 
RNT H61 1H6 H 0 1 N N N 33.349 24.212 68.340 -0.069 0.000  4.437  H61 RNT 18 
RNT H62 2H6 H 0 1 N N N 31.674 24.642 67.726 -1.266 0.890  3.466  H62 RNT 19 
RNT H63 3H6 H 0 1 N N N 32.404 23.232 67.111 -1.266 -0.890 3.466  H63 RNT 20 
RNT HO1 HO1 H 0 1 N N N 29.071 25.659 62.033 0.549  0.000  -4.607 HO1 RNT 21 
RNT HO2 HO2 H 0 1 N N N 33.748 25.637 61.656 -0.540 1.929  -1.493 HO2 RNT 22 
RNT HO3 HO3 H 0 1 N N N 34.836 25.670 64.548 0.718  -1.929 -0.158 HO3 RNT 23 
RNT HO4 HO4 H 0 1 N N N 31.876 23.214 65.247 -0.704 -1.929 0.999  HO4 RNT 24 
RNT HO5 HO5 H 0 1 N N N 34.257 26.348 67.445 0.554  1.929  2.334  HO5 RNT 25 
# 
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 
RNT C1 C2  SING N N 1  
RNT C1 O1  SING N N 2  
RNT C1 H11 SING N N 3  
RNT C1 H12 SING N N 4  
RNT C2 C3  SING N N 5  
RNT C2 O2  SING N N 6  
RNT C2 H2  SING N N 7  
RNT C3 C4  SING N N 8  
RNT C3 O3  SING N N 9  
RNT C3 H3  SING N N 10 
RNT C4 C5  SING N N 11 
RNT C4 O4  SING N N 12 
RNT C4 H4  SING N N 13 
RNT C5 C6  SING N N 14 
RNT C5 O5  SING N N 15 
RNT C5 H5  SING N N 16 
RNT C6 H61 SING N N 17 
RNT C6 H62 SING N N 18 
RNT C6 H63 SING N N 19 
RNT O1 HO1 SING N N 20 
RNT O2 HO2 SING N N 21 
RNT O3 HO3 SING N N 22 
RNT O4 HO4 SING N N 23 
RNT O5 HO5 SING N N 24 
# 
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 
RNT SMILES           ACDLabs              10.04 OC(C(O)C)C(O)C(O)CO                                                        
RNT InChI            InChI                1.02b InChI=1/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1 
RNT InChIKey         InChI                1.02b SKCKOFZKJLZSFA-BXKVDMCEBI                                                  
RNT SMILES_CANONICAL CACTVS               3.341 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO                                      
RNT SMILES           CACTVS               3.341 C[CH](O)[CH](O)[CH](O)[CH](O)CO                                            
RNT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O                                      
RNT SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(C(C(CO)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 
RNT "SYSTEMATIC NAME" ACDLabs              10.04 1-deoxy-L-mannitol                    
RNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol 
# 
