data_46M
# 
_chem_comp.id                                    46M 
_chem_comp.name                                  "(4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C9 H14 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-11 
_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                        250.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     46M 
_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        1X1I 
_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 
46M O3  O3  O 0 1 N N N -0.899 -54.978 48.901 -1.072 -2.609 0.489  O3  46M 1  
46M C3  C3  C 0 1 N N R -1.346 -55.534 47.661 -1.257 -1.233 0.827  C3  46M 2  
46M C4  C4  C 0 1 N N S -0.345 -56.585 47.174 -0.063 -0.413 0.329  C4  46M 3  
46M O4  O4  O 0 1 N N N 0.931  -55.990 46.890 1.120  -0.784 1.035  O4  46M 4  
46M C7  C7  C 0 1 N N S 1.903  -56.938 46.428 2.182  0.012  0.510  C7  46M 5  
46M C9  C9  C 0 1 N N N 2.315  -57.887 47.559 2.185  -0.094 -0.993 C9  46M 6  
46M O7  O7  O 0 1 N N N 2.364  -57.406 48.711 1.807  -1.238 -1.586 O7  46M 7  
46M O8  O8  O 0 1 N N N 2.577  -59.069 47.246 2.527  0.850  -1.665 O8  46M 8  
46M C8  C8  C 0 1 N N N 3.142  -56.167 45.970 3.515  -0.504 1.055  C8  46M 9  
46M O6  O6  O 0 1 N N N 1.404  -57.666 45.297 2.019  1.378  0.884  O6  46M 10 
46M C6  C6  C 0 1 N N N 0.130  -58.296 45.514 0.882  1.884  0.179  C6  46M 11 
46M C5  C5  C 0 1 N N R -0.893 -57.248 45.919 -0.350 1.072  0.582  C5  46M 12 
46M O5  O5  O 0 1 N N N -2.169 -57.850 46.193 -1.484 1.470  -0.183 O5  46M 13 
46M C1  C1  C 0 1 N N R -3.154 -56.863 46.543 -2.622 0.811  0.373  C1  46M 14 
46M O1  O1  O 0 1 N Y N -4.411 -57.517 46.734 -3.808 1.305  -0.253 O1  46M 15 
46M C2  C2  C 0 1 N N S -2.739 -56.147 47.831 -2.523 -0.698 0.144  C2  46M 16 
46M O2  O2  O 0 1 N N N -2.699 -57.095 48.901 -2.457 -0.965 -1.258 O2  46M 17 
46M HO3 HO3 H 0 1 N N N -1.520 -54.325 49.203 -1.855 -3.082 0.803  HO3 46M 18 
46M H3  H3  H 0 1 N N N -1.411 -54.725 46.896 -1.352 -1.129 1.908  H3  46M 19 
46M H4  H4  H 0 1 N N N -0.201 -57.344 47.978 0.077  -0.584 -0.738 H4  46M 20 
46M HO7 HO7 H 0 1 N N N 2.619  -57.994 49.412 1.809  -1.306 -2.550 HO7 46M 21 
46M H81 1H8 H 0 1 N N N 3.897  -56.904 45.610 3.521  -0.419 2.141  H81 46M 22 
46M H82 2H8 H 0 1 N N N 2.906  -55.387 45.208 3.644  -1.548 0.771  H82 46M 23 
46M H83 3H8 H 0 1 N N N 3.543  -55.489 46.759 4.331  0.089  0.640  H83 46M 24 
46M H61 1H6 H 0 1 N N N -0.202 -58.889 44.630 0.729  2.932  0.436  H61 46M 25 
46M H62 2H6 H 0 1 N N N 0.193  -59.129 46.251 1.046  1.790  -0.895 H62 46M 26 
46M H5  H5  H 0 1 N N N -1.052 -56.510 45.098 -0.556 1.226  1.642  H5  46M 27 
46M H1  H1  H 0 1 N N N -3.240 -56.108 45.726 -2.668 1.011  1.443  H1  46M 28 
46M HO1 HO1 H 0 1 N N N -5.061 -56.864 46.965 -3.841 2.255  -0.078 HO1 46M 29 
46M H2  H2  H 0 1 N N N -3.475 -55.340 48.056 -3.399 -1.189 0.567  H2  46M 30 
46M HO2 HO2 H 0 1 N N N -3.563 -57.475 49.006 -3.269 -0.611 -1.648 HO2 46M 31 
# 
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 
46M O3 C3  SING N N 1  
46M O3 HO3 SING N N 2  
46M C3 C4  SING N N 3  
46M C3 C2  SING N N 4  
46M C3 H3  SING N N 5  
46M C4 O4  SING N N 6  
46M C4 C5  SING N N 7  
46M C4 H4  SING N N 8  
46M O4 C7  SING N N 9  
46M C7 C9  SING N N 10 
46M C7 C8  SING N N 11 
46M C7 O6  SING N N 12 
46M C9 O7  SING N N 13 
46M C9 O8  DOUB N N 14 
46M O7 HO7 SING N N 15 
46M C8 H81 SING N N 16 
46M C8 H82 SING N N 17 
46M C8 H83 SING N N 18 
46M O6 C6  SING N N 19 
46M C6 C5  SING N N 20 
46M C6 H61 SING N N 21 
46M C6 H62 SING N N 22 
46M C5 O5  SING N N 23 
46M C5 H5  SING N N 24 
46M O5 C1  SING N N 25 
46M C1 O1  SING N N 26 
46M C1 C2  SING N N 27 
46M C1 H1  SING N N 28 
46M O1 HO1 SING N N 29 
46M C2 O2  SING N N 30 
46M C2 H2  SING N N 31 
46M O2 HO2 SING N N 32 
# 
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 
46M SMILES           ACDLabs              10.04 O=C(O)C1(OCC2OC(O)C(O)C(O)C2O1)C                                                                                             
46M InChI            InChI                1.02b InChI=1/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1/f/h13H 
46M InChIKey         InChI                1.02b QVVFNJUJKXWFAU-KUNZOVRVDJ                                                                                                    
46M SMILES_CANONICAL CACTVS               3.341 C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O                                                                 
46M SMILES           CACTVS               3.341 C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O                                                                            
46M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O)O)O)C(=O)O                                                              
46M SMILES           "OpenEye OEToolkits" 1.5.0 CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=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 
46M "SYSTEMATIC NAME" ACDLabs              10.04 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-mannopyranose                                                                
46M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid" 
# 
