data_HGT
# 
_chem_comp.id                                    HGT 
_chem_comp.name                                  (2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YLAMINO)ETHOXY)STANNANETRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H20 N2 O8 Sn" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-01 
_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                        390.963 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HGT 
_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        ? 
_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 
HGT O2   O2   O  0 1 N N N -17.092 -0.732 26.117 ? ? ? O2   HGT 1  
HGT C10  C10  C  0 1 N N S -15.726 -0.319 25.912 ? ? ? C10  HGT 2  
HGT C23  C23  C  0 1 N N R -15.332 0.820  26.869 ? ? ? C23  HGT 3  
HGT O4   O4   O  0 1 N N N -15.994 2.040  26.475 ? ? ? O4   HGT 4  
HGT C25  C25  C  0 1 N N S -13.811 1.049  26.944 ? ? ? C25  HGT 5  
HGT N2   N2   N  0 1 N N N -13.438 1.749  25.803 ? ? ? N2   HGT 6  
HGT C2   C2   C  0 1 N N S -14.861 -1.548 26.083 ? ? ? C2   HGT 7  
HGT C26  C26  C  0 1 N N N -15.239 -2.306 27.360 ? ? ? C26  HGT 8  
HGT O5   O5   O  0 1 N N N -14.704 -3.625 27.280 ? ? ? O5   HGT 9  
HGT O1   O1   O  0 1 N N N -13.465 -1.185 26.040 ? ? ? O1   HGT 10 
HGT C24  C24  C  0 1 N N R -13.024 -0.269 27.055 ? ? ? C24  HGT 11 
HGT N1   N1   N  0 1 N N N -11.571 -0.081 26.956 ? ? ? N1   HGT 12 
HGT C22  C22  C  0 1 N N N -10.981 -0.124 25.634 ? ? ? C22  HGT 13 
HGT C21  C21  C  0 1 N N N -9.470  -0.049 25.704 ? ? ? C21  HGT 14 
HGT O3   O3   O  0 1 N N N -9.138  0.728  24.563 ? ? ? O3   HGT 15 
HGT SNN  SNN  SN 0 0 N N N -7.083  0.882  24.457 ? ? ? SNN  HGT 16 
HGT O36  O36  O  0 1 N N N -6.270  1.265  26.289 ? ? ? O36  HGT 17 
HGT O35  O35  O  0 1 N N N -6.529  -1.054 24.159 ? ? ? O35  HGT 18 
HGT O34  O34  O  0 1 N N N -6.590  2.158  22.981 ? ? ? O34  HGT 19 
HGT HO2  HO2  H  0 1 N N N -17.260 -0.823 27.048 ? ? ? HO2  HGT 20 
HGT H10  H10  H  0 1 N N N -15.588 0.094  24.902 ? ? ? H10  HGT 21 
HGT H23  H23  H  0 1 N N N -15.657 0.518  27.876 ? ? ? H23  HGT 22 
HGT HO4  HO4  H  0 1 N N N -16.139 2.583  27.241 ? ? ? HO4  HGT 23 
HGT H25  H25  H  0 1 N N N -13.574 1.621  27.853 ? ? ? H25  HGT 24 
HGT HN21 1HN2 H  0 0 N N N -12.562 1.400  25.470 ? ? ? HN21 HGT 25 
HGT HN22 2HN2 H  0 0 N N N -13.348 2.721  26.022 ? ? ? HN22 HGT 26 
HGT H2   H2   H  0 1 N N N -15.041 -2.238 25.246 ? ? ? H2   HGT 27 
HGT H261 1H26 H  0 0 N N N -16.333 -2.350 27.461 ? ? ? H261 HGT 28 
HGT H262 2H26 H  0 0 N N N -14.823 -1.788 28.237 ? ? ? H262 HGT 29 
HGT HO5  HO5  H  0 1 N N N -14.585 -3.864 26.368 ? ? ? HO5  HGT 30 
HGT H24  H24  H  0 1 N N N -13.226 -0.679 28.055 ? ? ? H24  HGT 31 
HGT HN1  HN1  H  0 1 N N N -11.368 0.822  27.336 ? ? ? HN1  HGT 32 
HGT H221 1H22 H  0 0 N N N -11.347 0.741  25.061 ? ? ? H221 HGT 33 
HGT H222 2H22 H  0 0 N N N -11.268 -1.067 25.147 ? ? ? H222 HGT 34 
HGT H211 1H21 H  0 0 N N N -8.988  -1.038 25.708 ? ? ? H211 HGT 35 
HGT H212 2H21 H  0 0 N N N -9.129  0.428  26.635 ? ? ? H212 HGT 36 
HGT H36  H36  H  0 1 N N N -5.325  1.325  26.210 ? ? ? H36  HGT 37 
HGT H35  H35  H  0 1 N N N -6.443  -1.219 23.227 ? ? ? H35  HGT 38 
HGT H34  H34  H  0 1 N N N -6.512  3.037  23.334 ? ? ? H34  HGT 39 
# 
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 
HGT O2  C10  SING N N 1  
HGT O2  HO2  SING N N 2  
HGT C10 C23  SING N N 3  
HGT C10 C2   SING N N 4  
HGT C10 H10  SING N N 5  
HGT C23 O4   SING N N 6  
HGT C23 C25  SING N N 7  
HGT C23 H23  SING N N 8  
HGT O4  HO4  SING N N 9  
HGT C25 N2   SING N N 10 
HGT C25 C24  SING N N 11 
HGT C25 H25  SING N N 12 
HGT N2  HN21 SING N N 13 
HGT N2  HN22 SING N N 14 
HGT C2  C26  SING N N 15 
HGT C2  O1   SING N N 16 
HGT C2  H2   SING N N 17 
HGT C26 O5   SING N N 18 
HGT C26 H261 SING N N 19 
HGT C26 H262 SING N N 20 
HGT O5  HO5  SING N N 21 
HGT O1  C24  SING N N 22 
HGT C24 N1   SING N N 23 
HGT C24 H24  SING N N 24 
HGT N1  C22  SING N N 25 
HGT N1  HN1  SING N N 26 
HGT C22 C21  SING N N 27 
HGT C22 H221 SING N N 28 
HGT C22 H222 SING N N 29 
HGT C21 O3   SING N N 30 
HGT C21 H211 SING N N 31 
HGT C21 H212 SING N N 32 
HGT O3  SNN  SING N N 33 
HGT SNN O36  SING N N 34 
HGT SNN O35  SING N N 35 
HGT SNN O34  SING N N 36 
HGT O36 H36  SING N N 37 
HGT O35 H35  SING N N 38 
HGT O34 H34  SING N N 39 
# 
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 
HGT SMILES           ACDLabs              10.04 O[Sn](O)(O)OCCNC1OC(C(O)C(O)C1N)CO 
HGT InChI            InChI                1.02b 
;InChI=1/C8H17N2O5.3H2O.Sn/c9-5-7(14)6(13)4(3-12)15-8(5)10-1-2-11;;;;/h4-8,10,12-14H,1-3,9H2;3*1H2;/q-1;;;;+4/p-3/t4-,5-,6+,7+,8+;;;;/m0..../s1/fC8H17N2O5.3HO.Sn/h;3*1h;/qm;3*-1;m/rC8H20N2O8Sn/c9-5-7(13)6(12)4(3-11)18-8(5)10-1-2-17-19(14,15)16/h4-8,10-16H,1-3,9H2/t4-,5-,6+,7+,8+/m0/s1
;
HGT InChIKey         InChI                1.02b MAPJSMXDKVHPKF-ALCYUCMMDL 
HGT SMILES_CANONICAL CACTVS               3.341 N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1NCCO[Sn](O)(O)O 
HGT SMILES           CACTVS               3.341 N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1NCCO[Sn](O)(O)O 
HGT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CO[Sn](O)(O)O)N[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)N 
HGT SMILES           "OpenEye OEToolkits" 1.5.0 C(CO[Sn](O)(O)O)NC1C(C(C(C(O1)CO)O)O)N 
# 
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 
HGT "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-2-deoxy-N-{2-[(trihydroxystannanyl)oxy]ethyl}-alpha-L-gulopyranosylamine              
HGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4R,5S,6R)-5-amino-2-(hydroxymethyl)-6-(2-trihydroxystannyloxyethylamino)oxane-3,4-diol 
# 
