data_H1M
# 
_chem_comp.id                                    H1M 
_chem_comp.name                                  "methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-D-mannopyranoside" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-19 
_chem_comp.pdbx_modified_date                    2009-02-27 
_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                        222.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H1M 
_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        3D4K 
_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 
H1M C9  C9  C 0 1 N N N 60.010 37.545 59.552 1.069  2.755  1.693  C9  H1M 1  
H1M O1  O1  O 0 1 N N N 60.201 36.976 58.231 0.421  1.481  1.735  O1  H1M 2  
H1M C1  C1  C 0 1 N N S 59.857 35.625 58.044 -0.336 1.175  0.563  C1  H1M 3  
H1M C2  C2  C 0 1 N N S 60.245 35.151 56.625 -1.177 -0.079 0.812  C2  H1M 4  
H1M C7  C7  C 0 1 N N N 59.940 33.650 56.487 -2.033 -0.375 -0.422 C7  H1M 5  
H1M C8  C8  C 0 1 N N N 61.031 32.812 57.158 -3.044 0.756  -0.624 C8  H1M 6  
H1M O8  O8  O 0 1 N N N 60.753 31.414 56.959 -3.843 0.481  -1.776 O8  H1M 7  
H1M C3  C3  C 0 1 N N R 59.441 35.978 55.607 -0.245 -1.264 1.084  C3  H1M 8  
H1M O3  O3  O 0 1 N N N 59.706 35.482 54.274 -1.019 -2.454 1.245  O3  H1M 9  
H1M C4  C4  C 0 1 N N S 57.954 35.778 55.876 0.711  -1.430 -0.101 C4  H1M 10 
H1M O4  O4  O 0 1 N N N 57.218 36.592 54.970 1.633  -2.487 0.175  O4  H1M 11 
H1M C5  C5  C 0 1 N N R 57.642 36.228 57.307 1.479  -0.123 -0.314 C5  H1M 12 
H1M O5  O5  O 0 1 N N N 58.435 35.455 58.245 0.552  0.942  -0.532 O5  H1M 13 
H1M C6  C6  C 0 1 N N N 56.185 35.951 57.641 2.393  -0.262 -1.533 C6  H1M 14 
H1M O6  O6  O 0 1 N N N 55.960 34.525 57.618 3.194  0.914  -1.664 O6  H1M 15 
H1M H9  H9  H 0 1 N N N 59.962 36.737 60.296 1.622  2.912  2.618  H9  H1M 16 
H1M H9A H9A H 0 1 N N N 60.852 38.212 59.789 1.757  2.785  0.848  H9A H1M 17 
H1M H9B H9B H 0 1 N N N 59.071 38.118 59.572 0.320  3.539  1.580  H9B H1M 18 
H1M H1  H1  H 0 1 N N N 60.409 35.018 58.776 -0.993 2.012  0.326  H1  H1M 19 
H1M H2  H2  H 0 1 N N N 61.320 35.297 56.441 -1.824 0.081  1.674  H2  H1M 20 
H1M H7  H7  H 0 1 N N N 58.974 33.434 56.968 -1.391 -0.449 -1.300 H7  H1M 21 
H1M H7A H7A H 0 1 N N N 59.903 33.393 55.418 -2.564 -1.316 -0.279 H7A H1M 22 
H1M H8  H8  H 0 1 N N N 62.007 33.058 56.715 -3.686 0.831  0.254  H8  H1M 23 
H1M H8A H8A H 0 1 N N N 61.051 33.032 58.236 -2.513 1.697  -0.767 H8A H1M 24 
H1M HO8 HO8 H 0 1 N N N 60.692 31.232 56.029 -4.507 1.157  -1.965 HO8 H1M 25 
H1M H3  H3  H 0 1 N N N 59.724 37.038 55.694 0.329  -1.075 1.992  H3  H1M 26 
H1M HO3 HO3 H 0 1 N N N 59.764 36.213 53.670 -0.491 -3.245 1.421  HO3 H1M 27 
H1M H4  H4  H 0 1 N N N 57.684 34.720 55.748 0.141  -1.668 -0.998 H4  H1M 28 
H1M HO4 HO4 H 0 1 N N N 57.054 37.440 55.367 2.270  -2.648 -0.535 HO4 H1M 29 
H1M H5  H5  H 0 1 N N N 57.864 37.303 57.379 2.081  0.093  0.568  H5  H1M 30 
H1M H6  H6  H 0 1 N N N 55.954 36.345 58.642 3.040  -1.130 -1.406 H6  H1M 31 
H1M H6A H6A H 0 1 N N N 55.535 36.441 56.902 1.786  -0.389 -2.430 H6A H1M 32 
H1M HO6 HO6 H 0 1 N N N 55.911 34.226 56.718 3.799  0.896  -2.418 HO6 H1M 33 
# 
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 
H1M O1 C9  SING N N 1  
H1M C9 H9  SING N N 2  
H1M C9 H9A SING N N 3  
H1M C9 H9B SING N N 4  
H1M C1 O1  SING N N 5  
H1M C2 C1  SING N N 6  
H1M C1 O5  SING N N 7  
H1M C1 H1  SING N N 8  
H1M C3 C2  SING N N 9  
H1M C7 C2  SING N N 10 
H1M C2 H2  SING N N 11 
H1M C7 C8  SING N N 12 
H1M C7 H7  SING N N 13 
H1M C7 H7A SING N N 14 
H1M O8 C8  SING N N 15 
H1M C8 H8  SING N N 16 
H1M C8 H8A SING N N 17 
H1M O8 HO8 SING N N 18 
H1M O3 C3  SING N N 19 
H1M C3 C4  SING N N 20 
H1M C3 H3  SING N N 21 
H1M O3 HO3 SING N N 22 
H1M O4 C4  SING N N 23 
H1M C4 C5  SING N N 24 
H1M C4 H4  SING N N 25 
H1M O4 HO4 SING N N 26 
H1M C5 C6  SING N N 27 
H1M C5 O5  SING N N 28 
H1M C5 H5  SING N N 29 
H1M O6 C6  SING N N 30 
H1M C6 H6  SING N N 31 
H1M C6 H6A SING N N 32 
H1M O6 HO6 SING N N 33 
# 
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 
H1M SMILES           ACDLabs              10.04 O(C)C1OC(C(O)C(O)C1CCO)CO                                                                     
H1M InChI            InChI                1.02b InChI=1/C9H18O6/c1-14-9-5(2-3-10)7(12)8(13)6(4-11)15-9/h5-13H,2-4H2,1H3/t5-,6+,7+,8+,9-/m0/s1 
H1M InChIKey         InChI                1.02b FAFNJLOZTBABPO-CBHQDSPSBY                                                                     
H1M SMILES_CANONICAL CACTVS               3.341 CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1CCO                                                 
H1M SMILES           CACTVS               3.341 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1CCO                                                        
H1M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)CCO                                               
H1M SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(C(C(C(O1)CO)O)O)CCO                                                                     
# 
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 
H1M "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-D-mannopyranoside"                    
H1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4R,5S,6S)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-6-methoxy-oxane-3,4-diol 
# 
