data_MRP
# 
_chem_comp.id                                    MRP 
_chem_comp.name                                  3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE 
_chem_comp.type                                  L-SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H14 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        178.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MRP 
_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                  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 
MRP C1  C1  C 0 1 N N R -9.590  -2.821 3.136 -1.667 -0.193 -0.706 C1  MRP 1  
MRP C2  C2  C 0 1 N N R -9.197  -4.330 3.235 -1.223 0.231  0.695  C2  MRP 2  
MRP C3  C3  C 0 1 N N R -9.220  -4.750 4.725 0.219  -0.235 0.924  C3  MRP 3  
MRP C4  C4  C 0 1 N N S -10.593 -4.428 5.364 1.093  0.280  -0.224 C4  MRP 4  
MRP C5  C5  C 0 1 N N S -10.940 -2.936 5.125 0.472  -0.150 -1.555 C5  MRP 5  
MRP C6  C6  C 0 1 N N N -12.361 -2.572 5.551 1.354  0.331  -2.708 C6  MRP 6  
MRP C7  C7  C 0 1 N N N -7.690  -6.424 5.568 0.384  -0.679 3.169  C7  MRP 7  
MRP O1  O1  O 0 1 N Y N -8.619  -2.059 3.836 -1.574 -1.614 -0.819 O1  MRP 8  
MRP O2  O2  O 0 1 N N N -10.031 -5.216 2.466 -1.285 1.654  0.807  O2  MRP 9  
MRP O3  O3  O 0 1 N N N -8.905  -6.133 4.895 0.700  0.286  2.164  O3  MRP 10 
MRP O4  O4  O 0 1 N N N -10.640 -4.737 6.764 2.407  -0.267 -0.108 O4  MRP 11 
MRP O5  O5  O 0 1 N N N -10.852 -2.614 3.749 -0.829 0.416  -1.687 O5  MRP 12 
MRP H1  H1  H 0 1 N N N -9.662  -2.518 2.097 -2.699 0.116  -0.868 H1  MRP 13 
MRP H2  H2  H 0 1 N N N -8.149  -4.424 2.928 -1.879 -0.222 1.438  H2  MRP 14 
MRP H3  H3  H 0 1 N N N -8.468  -4.133 5.217 0.251  -1.324 0.948  H3  MRP 15 
MRP H4  H4  H 0 1 N N N -11.355 -5.016 4.842 1.146  1.368  -0.182 H4  MRP 16 
MRP H5  H5  H 0 1 N N N -10.244 -2.308 5.679 0.398  -1.237 -1.585 H5  MRP 17 
MRP H61 1H6 H 0 1 N N N -13.097 -3.173 5.019 0.913  0.025  -3.656 H61 MRP 18 
MRP H62 2H6 H 0 1 N N N -12.503 -2.726 6.621 1.431  1.418  -2.677 H62 MRP 19 
MRP H63 3H6 H 0 1 N N N -12.557 -1.524 5.331 2.349  -0.104 -2.612 H63 MRP 20 
MRP H71 1H7 H 0 1 N N N -6.832  -6.017 5.029 0.734  -0.323 4.138  H71 MRP 21 
MRP H72 2H7 H 0 1 N N N -7.680  -6.022 6.584 -0.694 -0.826 3.204  H72 MRP 22 
MRP H73 3H7 H 0 1 N N N -7.558  -7.503 5.646 0.872  -1.624 2.931  H73 MRP 23 
MRP HO1 HO1 H 0 1 N N N -8.857  -1.141 3.775 -1.867 -1.843 -1.712 HO1 MRP 24 
MRP HO2 HO2 H 0 1 N N N -9.767  -5.203 1.536 -2.205 1.906  0.648  HO2 MRP 25 
MRP HO4 HO4 H 0 1 N N N -10.338 -5.639 6.892 2.922  0.081  -0.848 HO4 MRP 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 
MRP C1 C2  SING N N 1  
MRP C1 O1  SING N N 2  
MRP C1 O5  SING N N 3  
MRP C1 H1  SING N N 4  
MRP C2 C3  SING N N 5  
MRP C2 O2  SING N N 6  
MRP C2 H2  SING N N 7  
MRP C3 C4  SING N N 8  
MRP C3 O3  SING N N 9  
MRP C3 H3  SING N N 10 
MRP C4 C5  SING N N 11 
MRP C4 O4  SING N N 12 
MRP C4 H4  SING N N 13 
MRP C5 C6  SING N N 14 
MRP C5 O5  SING N N 15 
MRP C5 H5  SING N N 16 
MRP C6 H61 SING N N 17 
MRP C6 H62 SING N N 18 
MRP C6 H63 SING N N 19 
MRP C7 O3  SING N N 20 
MRP C7 H71 SING N N 21 
MRP C7 H72 SING N N 22 
MRP C7 H73 SING N N 23 
MRP O1 HO1 SING N N 24 
MRP O2 HO2 SING N N 25 
MRP O4 HO4 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 
MRP SMILES           ACDLabs              10.04 O(C1C(O)C(OC(O)C1O)C)C                                                           
MRP InChI            InChI                1.02b InChI=1/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m0/s1 
MRP InChIKey         InChI                1.02b OEKPKBBXXDGXNB-PAMBMQIZBA                                                        
MRP SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O                                     
MRP SMILES           CACTVS               3.341 CO[CH]1[CH](O)[CH](C)O[CH](O)[CH]1O                                              
MRP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)OC)O                                     
MRP SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)O)O)OC)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 
MRP "SYSTEMATIC NAME" ACDLabs              10.04 6-deoxy-3-O-methyl-alpha-L-mannopyranose              
MRP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5S,6S)-4-methoxy-6-methyl-oxane-2,3,5-triol 
# 
