data_MGS
# 
_chem_comp.id                                    MGS 
_chem_comp.name                                  1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY-ALPHA-D-MANNOPYRANOSIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H23 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-06-26 
_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                        293.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MGS 
_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        1F4X 
_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 
MGS C1   C1   C 0 1 N N S -7.807  -21.735 18.311 0.195  -0.376 3.294  C1   MGS 1  
MGS O1   O1   O 0 1 N N N -8.347  -21.812 19.604 0.545  -1.753 3.143  O1   MGS 2  
MGS C7   C7   C 0 1 N N N -8.254  -23.153 20.144 1.833  -1.919 3.739  C7   MGS 3  
MGS C2   C2   C 0 1 N N S -8.233  -20.447 17.630 -1.183 -0.131 2.676  C2   MGS 4  
MGS O2   O2   O 0 1 N N N -7.569  -20.270 16.369 -1.525 1.250  2.798  O2   MGS 5  
MGS C8   C8   C 0 1 N N N -6.185  -19.998 16.649 -2.218 1.395  4.039  C8   MGS 6  
MGS C3   C3   C 0 1 N N S -9.753  -20.431 17.362 -1.144 -0.520 1.195  C3   MGS 7  
MGS O3   O3   O 0 1 N N N -10.082 -19.301 16.518 -2.376 -0.159 0.568  O3   MGS 8  
MGS C4   C4   C 0 1 N N S -10.111 -21.719 16.625 0.013  0.226  0.523  C4   MGS 9  
MGS N4   N4   N 0 1 N N N -11.586 -21.905 16.402 0.167  -0.242 -0.855 N4   MGS 10 
MGS C9   C9   C 0 1 N N N -11.890 -21.668 15.141 0.646  0.589  -1.801 C9   MGS 11 
MGS O9   O9   O 0 1 N N N -10.945 -21.386 14.422 0.951  1.726  -1.510 O9   MGS 12 
MGS C5   C5   C 0 1 N N R -9.541  -22.981 17.283 1.301  -0.045 1.303  C5   MGS 13 
MGS O5   O5   O 0 1 N N N -8.093  -22.895 17.525 1.168  0.435  2.639  O5   MGS 14 
MGS C6   C6   C 0 1 N N N -9.851  -24.236 16.434 2.468  0.670  0.620  C6   MGS 15 
MGS C12  C12  C 0 1 N N N -15.128 -23.014 13.698 -0.396 -0.817 -5.206 C12  MGS 16 
MGS O12  O12  O 0 1 N N N -16.024 -22.906 14.807 -1.668 -1.222 -5.716 O12  MGS 17 
MGS C11  C11  C 0 1 N N N -13.846 -23.038 14.439 -0.557 -0.327 -3.765 C11  MGS 18 
MGS C10  C10  C 0 1 N N R -13.131 -21.691 14.241 0.804  0.106  -3.219 C10  MGS 19 
MGS O10  O10  O 0 1 N N N -13.857 -20.494 14.214 1.327  1.163  -4.027 O10  MGS 20 
MGS HC1  HC1  H 0 1 N N N -6.696  -21.712 18.409 0.166  -0.123 4.354  HC1  MGS 21 
MGS HC71 1HC7 H 0 0 N N N -8.683  -23.214 21.171 2.145  -2.960 3.648  HC71 MGS 22 
MGS HC72 2HC7 H 0 0 N N N -8.723  -23.899 19.462 2.554  -1.278 3.231  HC72 MGS 23 
MGS HC73 3HC7 H 0 0 N N N -7.205  -23.529 20.118 1.784  -1.646 4.793  HC73 MGS 24 
MGS HC2  HC2  H 0 1 N N N -7.954  -19.621 18.326 -1.926 -0.738 3.193  HC2  MGS 25 
MGS HC81 1HC8 H 0 0 N N N -5.669  -19.860 15.669 -2.501 2.439  4.177  HC81 MGS 26 
MGS HC82 2HC8 H 0 0 N N N -6.041  -19.136 17.342 -3.114 0.774  4.030  HC82 MGS 27 
MGS HC83 3HC8 H 0 0 N N N -5.707  -20.777 17.287 -1.568 1.084  4.857  HC83 MGS 28 
MGS HC3  HC3  H 0 1 N N N -10.315 -20.351 18.321 -0.988 -1.595 1.103  HC3  MGS 29 
MGS HO3  HO3  H 0 1 N N N -11.017 -19.291 16.353 -3.075 -0.651 1.021  HO3  MGS 30 
MGS HC4  HC4  H 0 1 N N N -9.623  -21.584 15.631 -0.194 1.296  0.523  HC4  MGS 31 
MGS HN4  HN4  H 0 1 N N N -12.322 -22.171 17.055 -0.076 -1.152 -1.088 HN4  MGS 32 
MGS HC5  HC5  H 0 1 N N N -10.043 -23.066 18.274 1.495  -1.117 1.321  HC5  MGS 33 
MGS HC61 1HC6 H 0 0 N N N -9.436  -25.153 16.912 3.388  0.474  1.171  HC61 MGS 34 
MGS HC62 2HC6 H 0 0 N N N -10.942 -24.335 16.230 2.571  0.304  -0.401 HC62 MGS 35 
MGS HC63 3HC6 H 0 0 N N N -9.492  -24.121 15.384 2.277  1.743  0.603  HC63 MGS 36 
MGS H121 1H12 H 0 0 N N N -15.309 -23.862 12.998 0.001  -0.010 -5.822 H121 MGS 37 
MGS H122 2H12 H 0 0 N N N -15.226 -22.234 12.906 0.289  -1.663 -5.227 H122 MGS 38 
MGS HO12 HO12 H 0 0 N N N -16.846 -22.890 14.331 -1.522 -1.523 -6.623 HO12 MGS 39 
MGS H111 1H11 H 0 0 N N N -13.982 -23.293 15.515 -0.955 -1.133 -3.150 H111 MGS 40 
MGS H112 2H11 H 0 0 N N N -13.206 -23.905 14.153 -1.243 0.519  -3.744 H112 MGS 41 
MGS HC10 HC10 H 0 0 N N N -12.860 -21.681 13.159 1.491  -0.739 -3.241 HC10 MGS 42 
MGS HO10 HO10 H 0 0 N N N -14.626 -20.508 13.656 0.691  1.891  -3.981 HO10 MGS 43 
# 
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 
MGS C1  O1   SING N N 1  
MGS C1  C2   SING N N 2  
MGS C1  O5   SING N N 3  
MGS C1  HC1  SING N N 4  
MGS O1  C7   SING N N 5  
MGS C7  HC71 SING N N 6  
MGS C7  HC72 SING N N 7  
MGS C7  HC73 SING N N 8  
MGS C2  O2   SING N N 9  
MGS C2  C3   SING N N 10 
MGS C2  HC2  SING N N 11 
MGS O2  C8   SING N N 12 
MGS C8  HC81 SING N N 13 
MGS C8  HC82 SING N N 14 
MGS C8  HC83 SING N N 15 
MGS C3  O3   SING N N 16 
MGS C3  C4   SING N N 17 
MGS C3  HC3  SING N N 18 
MGS O3  HO3  SING N N 19 
MGS C4  N4   SING N N 20 
MGS C4  C5   SING N N 21 
MGS C4  HC4  SING N N 22 
MGS N4  C9   SING N N 23 
MGS N4  HN4  SING N N 24 
MGS C9  O9   DOUB N N 25 
MGS C9  C10  SING N N 26 
MGS C5  O5   SING N N 27 
MGS C5  C6   SING N N 28 
MGS C5  HC5  SING N N 29 
MGS C6  HC61 SING N N 30 
MGS C6  HC62 SING N N 31 
MGS C6  HC63 SING N N 32 
MGS C12 O12  SING N N 33 
MGS C12 C11  SING N N 34 
MGS C12 H121 SING N N 35 
MGS C12 H122 SING N N 36 
MGS O12 HO12 SING N N 37 
MGS C11 C10  SING N N 38 
MGS C11 H111 SING N N 39 
MGS C11 H112 SING N N 40 
MGS C10 O10  SING N N 41 
MGS C10 HC10 SING N N 42 
MGS O10 HO10 SING N N 43 
# 
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 
MGS SMILES           ACDLabs              10.04 O=C(NC1C(OC(OC)C(OC)C1O)C)C(O)CCO                                                                                                               
MGS InChI            InChI                1.02b InChI=1/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8-,9+,10+,12+/m1/s1/f/h13H 
MGS InChIKey         InChI                1.02b NGGZJRAGGXAXNO-NPBCYSJBDK                                                                                                                       
MGS SMILES_CANONICAL CACTVS               3.341 CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC                                                                                     
MGS SMILES           CACTVS               3.341 CO[CH]1O[CH](C)[CH](NC(=O)[CH](O)CCO)[CH](O)[CH]1OC                                                                                             
MGS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC)O)NC(=O)[C@@H](CCO)O                                                                                 
MGS SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OC)OC)O)NC(=O)C(CCO)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 
MGS "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranoside" 
MGS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2,4-dihydroxy-N-[(2R,3S,4S,5S,6S)-4-hydroxy-5,6-dimethoxy-2-methyl-oxan-3-yl]butanamide  
# 
