data_MYG
# 
_chem_comp.id                                    MYG 
_chem_comp.name                                  GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H23 N O10" 
_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                        341.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MYG 
_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        1GYM 
_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 
MYG C1   C1   C 0 1 N N R 20.429 26.715 102.595 1.489  0.654  1.944  C1   MYG 1  
MYG C2   C2   C 0 1 N N R 20.166 28.255 102.773 1.326  0.224  3.404  C2   MYG 2  
MYG C3   C3   C 0 1 N N N 21.511 28.983 103.062 -0.124 0.440  3.840  C3   MYG 3  
MYG C4   C4   C 0 1 N N R 22.516 28.677 101.933 -1.052 -0.394 2.956  C4   MYG 4  
MYG C5   C5   C 0 1 N N S 22.818 27.166 101.944 -0.889 0.035  1.497  C5   MYG 5  
MYG C6   C6   C 0 1 N N N 21.541 26.384 101.572 0.560  -0.180 1.060  C6   MYG 6  
MYG C7   C7   C 0 1 N N R 22.020 24.330 100.423 0.647  -0.968 -1.092 C7   MYG 7  
MYG C8   C8   C 0 1 N N R 21.008 23.153 100.316 1.536  -0.802 -2.327 C8   MYG 8  
MYG C9   C9   C 0 1 N N R 21.495 21.946 101.179 1.055  0.410  -3.132 C9   MYG 9  
MYG C10  C10  C 0 1 N N S 22.882 21.539 100.684 -0.440 0.244  -3.422 C10  MYG 10 
MYG C11  C11  C 0 1 N N R 23.847 22.700 100.973 -1.180 0.001  -2.105 C11  MYG 11 
MYG C12  C12  C 0 1 N N N 25.297 22.402 100.469 -2.678 -0.133 -2.381 C12  MYG 12 
MYG N8   N8   N 0 1 N N N 19.665 23.620 100.757 2.928  -0.592 -1.906 N8   MYG 13 
MYG O1   O1   O 0 1 N N N 19.248 26.081 102.203 2.843  0.452  1.537  O1   MYG 14 
MYG O2   O2   O 0 1 N N N 19.562 28.788 101.615 1.661  -1.158 3.533  O2   MYG 15 
MYG O3   O3   O 0 1 N N N 21.305 30.400 103.231 -0.459 1.823  3.711  O3   MYG 16 
MYG O4   O4   O 0 1 N N N 23.733 29.369 102.183 -2.407 -0.192 3.364  O4   MYG 17 
MYG O5   O5   O 0 1 N N N 23.880 26.875 101.044 -1.756 -0.744 0.671  O5   MYG 18 
MYG O6   O6   O 0 1 N N N 21.814 24.984 101.668 0.712  0.220  -0.302 O6   MYG 19 
MYG O9   O9   O 0 1 N N N 20.604 20.821 101.078 1.780  0.487  -4.361 O9   MYG 20 
MYG O10  O10  O 0 1 N N N 23.321 20.357 101.341 -0.940 1.429  -4.043 O10  MYG 21 
MYG O11  O11  O 0 1 N N N 23.396 23.870 100.247 -0.701 -1.195 -1.495 O11  MYG 22 
MYG O12  O12  O 0 1 N N N 26.115 21.671 101.547 -3.385 -0.218 -1.142 O12  MYG 23 
MYG H1   H1   H 0 1 N N N 20.780 26.342 103.585 1.233  1.709  1.846  H1   MYG 24 
MYG H2   H2   H 0 1 N N N 19.473 28.408 103.632 1.987  0.819  4.034  H2   MYG 25 
MYG H3   H3   H 0 1 N N N 21.936 28.603 104.020 -0.240 0.134  4.880  H3   MYG 26 
MYG H4   H4   H 0 1 N N N 22.087 28.993 100.953 -0.796 -1.449 3.055  H4   MYG 27 
MYG H5   H5   H 0 1 N N N 23.138 26.854 102.965 -1.145 1.090  1.398  H5   MYG 28 
MYG H6   H6   H 0 1 N N N 21.221 26.659 100.539 0.816  -1.235 1.159  H6   MYG 29 
MYG H7   H7   H 0 1 N N N 21.844 25.062 99.600  0.996  -1.815 -0.502 H7   MYG 30 
MYG H8   H8   H 0 1 N N N 20.938 22.810 99.257  1.473  -1.698 -2.944 H8   MYG 31 
MYG H9   H9   H 0 1 N N N 21.521 22.257 102.249 1.217  1.320  -2.554 H9   MYG 32 
MYG H10  H10  H 0 1 N N N 22.849 21.325 99.590  -0.590 -0.606 -4.087 H10  MYG 33 
MYG H11  H11  H 0 1 N N N 23.859 22.851 102.077 -1.009 0.843  -1.434 H11  MYG 34 
MYG H121 1H12 H 0 0 N N N 25.290 21.840 99.505  -3.025 0.737  -2.938 H121 MYG 35 
MYG H122 2H12 H 0 0 N N N 25.810 23.328 100.120 -2.861 -1.034 -2.966 H122 MYG 36 
MYG HN81 1HN8 H 0 0 N N N 19.001 22.848 100.686 3.198  -1.410 -1.380 HN81 MYG 37 
MYG HN82 2HN8 H 0 0 N N N 19.354 24.445 100.244 3.487  -0.590 -2.745 HN82 MYG 38 
MYG HO1  HO1  H 0 1 N N N 19.406 25.150 102.095 3.394  0.994  2.118  HO1  MYG 39 
MYG HO2  HO2  H 0 1 N N N 19.403 29.718 101.722 1.546  -1.388 4.466  HO2  MYG 40 
MYG HO3  HO3  H 0 1 N N N 22.125 30.844 103.407 -1.379 1.915  3.995  HO3  MYG 41 
MYG HO4  HO4  H 0 1 N N N 24.352 29.180 101.487 -2.466 -0.475 4.287  HO4  MYG 42 
MYG HO5  HO5  H 0 1 N N N 24.066 25.943 101.050 -2.662 -0.527 0.932  HO5  MYG 43 
MYG HO9  HO9  H 0 1 N N N 20.900 20.086 101.603 1.447  1.262  -4.834 HO9  MYG 44 
MYG HO10 0HO1 H 0 0 N N N 24.183 20.103 101.033 -1.882 1.282  -4.208 HO10 MYG 45 
MYG HO12 2HO1 H 0 0 N N N 26.995 21.490 101.240 -4.313 -0.382 -1.360 HO12 MYG 46 
# 
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 
MYG C1  C2   SING N N 1  
MYG C1  C6   SING N N 2  
MYG C1  O1   SING N N 3  
MYG C1  H1   SING N N 4  
MYG C2  C3   SING N N 5  
MYG C2  O2   SING N N 6  
MYG C2  H2   SING N N 7  
MYG C3  C4   SING N N 8  
MYG C3  O3   SING N N 9  
MYG C3  H3   SING N N 10 
MYG C4  C5   SING N N 11 
MYG C4  O4   SING N N 12 
MYG C4  H4   SING N N 13 
MYG C5  C6   SING N N 14 
MYG C5  O5   SING N N 15 
MYG C5  H5   SING N N 16 
MYG C6  O6   SING N N 17 
MYG C6  H6   SING N N 18 
MYG C7  C8   SING N N 19 
MYG C7  O6   SING N N 20 
MYG C7  O11  SING N N 21 
MYG C7  H7   SING N N 22 
MYG C8  C9   SING N N 23 
MYG C8  N8   SING N N 24 
MYG C8  H8   SING N N 25 
MYG C9  C10  SING N N 26 
MYG C9  O9   SING N N 27 
MYG C9  H9   SING N N 28 
MYG C10 C11  SING N N 29 
MYG C10 O10  SING N N 30 
MYG C10 H10  SING N N 31 
MYG C11 C12  SING N N 32 
MYG C11 O11  SING N N 33 
MYG C11 H11  SING N N 34 
MYG C12 O12  SING N N 35 
MYG C12 H121 SING N N 36 
MYG C12 H122 SING N N 37 
MYG N8  HN81 SING N N 38 
MYG N8  HN82 SING N N 39 
MYG O1  HO1  SING N N 40 
MYG O2  HO2  SING N N 41 
MYG O3  HO3  SING N N 42 
MYG O4  HO4  SING N N 43 
MYG O5  HO5  SING N N 44 
MYG O9  HO9  SING N N 45 
MYG O10 HO10 SING N N 46 
MYG O12 HO12 SING N N 47 
# 
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 
MYG SMILES           ACDLabs              10.04 O(C1C(O)C(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2N)CO                                                                                                         
MYG InChI            InChI                1.02b InChI=1/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1 
MYG InChIKey         InChI                1.02b HEPUIGACZYVUCD-YZRQSVRMBD                                                                                                                           
MYG SMILES_CANONICAL CACTVS               3.341 N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O                                                         
MYG SMILES           CACTVS               3.341 N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O                                                                          
MYG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@H]([C@@H]2O)O)O)O)O)N)O)O)O                                                              
MYG SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)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 
MYG "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside"                     
MYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2R,4R,5S)-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol 
# 
