data_SNG
# 
_chem_comp.id                                    SNG 
_chem_comp.name                                  "METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SELENO-BETA-D-GLUCOPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H17 N O5 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-20 
_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                        298.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SNG 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1O9V 
_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 
SNG C1   C1   C  0 1 N N S 37.456 46.945 13.792 ? ? ? C1   SNG 1  
SNG C2   C2   C  0 1 N N R 36.108 46.422 14.307 ? ? ? C2   SNG 2  
SNG C3   C3   C  0 1 N N R 36.116 44.876 14.320 ? ? ? C3   SNG 3  
SNG C4   C4   C  0 1 N N S 36.524 44.301 12.956 ? ? ? C4   SNG 4  
SNG C5   C5   C  0 1 N N R 37.862 44.927 12.525 ? ? ? C5   SNG 5  
SNG C6   C6   C  0 1 N N N 38.295 44.428 11.125 ? ? ? C6   SNG 6  
SNG C7   C7   C  0 1 N N N 34.880 47.684 16.055 ? ? ? C7   SNG 7  
SNG C8   C8   C  0 1 N N N 33.976 48.128 14.938 ? ? ? C8   SNG 8  
SNG CM   CM   C  0 1 N N N 36.060 49.049 12.562 ? ? ? CM   SNG 9  
SNG N2   N2   N  0 1 N N N 35.874 46.891 15.693 ? ? ? N2   SNG 10 
SNG O3   O3   O  0 1 N N N 34.795 44.396 14.677 ? ? ? O3   SNG 11 
SNG O4   O4   O  0 1 N N N 36.678 42.891 13.086 ? ? ? O4   SNG 12 
SNG O5   O5   O  0 1 N N N 37.676 46.350 12.470 ? ? ? O5   SNG 13 
SNG O6   O6   O  0 1 N N N 37.340 44.833 10.180 ? ? ? O6   SNG 14 
SNG O7   O7   O  0 1 N N N 34.629 47.991 17.260 ? ? ? O7   SNG 15 
SNG SE   SE   SE 0 0 N N N 37.467 48.801 13.667 ? ? ? SE   SNG 16 
SNG H1   H1   H  0 1 N N N 38.256 46.667 14.494 ? ? ? H1   SNG 17 
SNG H2   H2   H  0 1 N N N 35.315 46.796 13.642 ? ? ? H2   SNG 18 
SNG H3   H3   H  0 1 N N N 36.857 44.541 15.061 ? ? ? H3   SNG 19 
SNG H4   H4   H  0 1 N N N 35.756 44.526 12.201 ? ? ? H4   SNG 20 
SNG H5   H5   H  0 1 N N N 38.644 44.643 13.245 ? ? ? H5   SNG 21 
SNG H6C1 1H6C H  0 0 N N N 39.274 44.857 10.867 ? ? ? H6C1 SNG 22 
SNG H6C2 2H6C H  0 0 N N N 38.372 43.331 11.129 ? ? ? H6C2 SNG 23 
SNG H8C1 1H8C H  0 0 N N N 33.563 47.246 14.427 ? ? ? H8C1 SNG 24 
SNG H8C2 2H8C H  0 0 N N N 33.154 48.732 15.350 ? ? ? H8C2 SNG 25 
SNG H8C3 3H8C H  0 0 N N N 34.550 48.731 14.220 ? ? ? H8C3 SNG 26 
SNG HMC1 1HMC H  0 0 N N N 35.662 48.072 12.249 ? ? ? HMC1 SNG 27 
SNG HMC2 2HMC H  0 0 N N N 35.276 49.613 13.088 ? ? ? HMC2 SNG 28 
SNG HMC3 3HMC H  0 0 N N N 36.386 49.613 11.675 ? ? ? HMC3 SNG 29 
SNG HA   HA   H  0 1 N N N 36.507 46.589 16.398 ? ? ? HA   SNG 30 
SNG HB   HB   H  0 1 N N N 34.792 43.406 14.678 ? ? ? HB   SNG 31 
SNG HC   HC   H  0 1 N N N 35.786 42.463 13.125 ? ? ? HC   SNG 32 
SNG H6   H6   H  0 1 N N N 36.924 44.035 9.768  ? ? ? H6   SNG 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 
SNG C1 C2   SING N N 1  
SNG C1 O5   SING N N 2  
SNG C1 SE   SING N N 3  
SNG C1 H1   SING N N 4  
SNG C2 C3   SING N N 5  
SNG C2 N2   SING N N 6  
SNG C2 H2   SING N N 7  
SNG C3 C4   SING N N 8  
SNG C3 O3   SING N N 9  
SNG C3 H3   SING N N 10 
SNG C4 C5   SING N N 11 
SNG C4 O4   SING N N 12 
SNG C4 H4   SING N N 13 
SNG C5 C6   SING N N 14 
SNG C5 O5   SING N N 15 
SNG C5 H5   SING N N 16 
SNG C6 O6   SING N N 17 
SNG C6 H6C1 SING N N 18 
SNG C6 H6C2 SING N N 19 
SNG C7 C8   SING N N 20 
SNG C7 N2   SING N N 21 
SNG C7 O7   DOUB N N 22 
SNG C8 H8C1 SING N N 23 
SNG C8 H8C2 SING N N 24 
SNG C8 H8C3 SING N N 25 
SNG CM SE   SING N N 26 
SNG CM HMC1 SING N N 27 
SNG CM HMC2 SING N N 28 
SNG CM HMC3 SING N N 29 
SNG N2 HA   SING N N 30 
SNG O3 HB   SING N N 31 
SNG O4 HC   SING N N 32 
SNG O6 H6   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 
SNG SMILES           ACDLabs              10.04 O=C(NC1C(O)C(O)C(OC1[Se]C)CO)C                                                                                               
SNG InChI            InChI                1.02b InChI=1/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1/f/h10H 
SNG InChIKey         InChI                1.02b AZZZNYGPGINRNT-IYAWLMALDH                                                                                                    
SNG SMILES_CANONICAL CACTVS               3.341 C[Se][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O                                                                         
SNG SMILES           CACTVS               3.341 C[Se][CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O                                                                                
SNG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1[Se]C)CO)O)O                                                                         
SNG SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1[Se]C)CO)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 
SNG "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 2-(acetylamino)-2-deoxy-1-seleno-beta-D-glucopyranoside"                         
SNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylselanyl-oxan-3-yl]ethanamide 
# 
