data_BLT
# 
_chem_comp.id                                    BLT 
_chem_comp.name                                  "1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 O9 S Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DIASTEREOMER OF SELENO-SALACINOL" 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     2004-06-22 
_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                        381.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BLT 
_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        1TQW 
_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 
BLT C1   C1   C  0  1 N N S 31.612 66.590 6.772  ? ? ? C1   BLT 1  
BLT O1   O1   O  0  1 N N N 31.717 67.601 5.724  ? ? ? O1   BLT 2  
BLT C2   C2   C  0  1 N N S 32.812 66.733 7.753  ? ? ? C2   BLT 3  
BLT O2   O2   O  0  1 N N N 33.927 66.084 7.243  ? ? ? O2   BLT 4  
BLT C3   C3   C  0  1 N N N 32.314 66.038 9.058  ? ? ? C3   BLT 5  
BLT SE4  SE4  SE 1  0 N N S 30.496 65.386 8.895  ? ? ? SE4  BLT 6  
BLT C5   C5   C  0  1 N N R 30.270 66.746 7.491  ? ? ? C5   BLT 7  
BLT C6   C6   C  0  1 N N N 29.054 66.451 6.527  ? ? ? C6   BLT 8  
BLT O6   O6   O  0  1 N N N 27.854 66.675 7.340  ? ? ? O6   BLT 9  
BLT C7   C7   C  0  1 N N N 29.498 66.166 10.237 ? ? ? C7   BLT 10 
BLT C8   C8   C  0  1 N N R 29.189 65.358 11.459 ? ? ? C8   BLT 11 
BLT O8   O8   O  0  1 N N N 28.757 64.022 11.032 ? ? ? O8   BLT 12 
BLT C9   C9   C  0  1 N N R 28.119 65.883 12.396 ? ? ? C9   BLT 13 
BLT C10  C10  C  0  1 N N N 28.004 64.974 13.645 ? ? ? C10  BLT 14 
BLT O10  O10  O  0  1 N N N 29.203 65.115 14.420 ? ? ? O10  BLT 15 
BLT O9   O9   O  0  1 N N N 28.482 67.247 12.699 ? ? ? O9   BLT 16 
BLT S9   S9   S  0  1 N N N 27.638 68.502 12.394 ? ? ? S9   BLT 17 
BLT O11  O11  O  -1 1 N N N 27.283 68.560 10.989 ? ? ? O11  BLT 18 
BLT O12  O12  O  -1 1 N N N 28.387 69.680 12.822 ? ? ? O12  BLT 19 
BLT O13  O13  O  -1 1 N N N 26.476 68.257 13.248 ? ? ? O13  BLT 20 
BLT H1   H1   H  0  1 N N N 31.651 65.567 6.331  ? ? ? H1   BLT 21 
BLT HO1  HO1  H  0  1 N N N 30.985 67.514 5.125  ? ? ? HO1  BLT 22 
BLT H2   H2   H  0  1 N N N 33.114 67.793 7.923  ? ? ? H2   BLT 23 
BLT HO2  HO2  H  0  1 N N N 34.659 66.171 7.842  ? ? ? HO2  BLT 24 
BLT H31  1H3  H  0  1 N N N 32.423 66.712 9.940  ? ? ? H31  BLT 25 
BLT H32  2H3  H  0  1 N N N 33.008 65.223 9.370  ? ? ? H32  BLT 26 
BLT H5   H5   H  0  1 N N N 30.039 67.768 7.873  ? ? ? H5   BLT 27 
BLT H61  1H6  H  0  1 N N N 29.092 65.444 6.049  ? ? ? H61  BLT 28 
BLT H62  2H6  H  0  1 N N N 29.075 67.043 5.583  ? ? ? H62  BLT 29 
BLT HO6  HO6  H  0  1 N N N 27.123 66.498 6.760  ? ? ? HO6  BLT 30 
BLT H71  1H7  H  0  1 N N N 28.544 66.547 9.804  ? ? ? H71  BLT 31 
BLT H72  2H7  H  0  1 N N N 29.989 67.118 10.547 ? ? ? H72  BLT 32 
BLT H8   H8   H  0  1 N N N 30.138 65.387 12.044 ? ? ? H8   BLT 33 
BLT HO8  HO8  H  0  1 N N N 28.561 63.509 11.807 ? ? ? HO8  BLT 34 
BLT H9   H9   H  0  1 N N N 27.103 65.870 11.938 ? ? ? H9   BLT 35 
BLT H101 1H10 H  0  0 N N N 27.785 63.912 13.384 ? ? ? H101 BLT 36 
BLT H102 2H10 H  0  0 N N N 27.083 65.177 14.240 ? ? ? H102 BLT 37 
BLT H10  H10  H  0  1 N N N 29.133 64.558 15.186 ? ? ? H10  BLT 38 
# 
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 
BLT C1  O1   SING N N 1  
BLT C1  C2   SING N N 2  
BLT C1  C5   SING N N 3  
BLT C1  H1   SING N N 4  
BLT O1  HO1  SING N N 5  
BLT C2  O2   SING N N 6  
BLT C2  C3   SING N N 7  
BLT C2  H2   SING N N 8  
BLT O2  HO2  SING N N 9  
BLT C3  SE4  SING N N 10 
BLT C3  H31  SING N N 11 
BLT C3  H32  SING N N 12 
BLT SE4 C5   SING N N 13 
BLT SE4 C7   SING N N 14 
BLT C5  C6   SING N N 15 
BLT C5  H5   SING N N 16 
BLT C6  O6   SING N N 17 
BLT C6  H61  SING N N 18 
BLT C6  H62  SING N N 19 
BLT O6  HO6  SING N N 20 
BLT C7  C8   SING N N 21 
BLT C7  H71  SING N N 22 
BLT C7  H72  SING N N 23 
BLT C8  O8   SING N N 24 
BLT C8  C9   SING N N 25 
BLT C8  H8   SING N N 26 
BLT O8  HO8  SING N N 27 
BLT C9  C10  SING N N 28 
BLT C9  O9   SING N N 29 
BLT C9  H9   SING N N 30 
BLT C10 O10  SING N N 31 
BLT C10 H101 SING N N 32 
BLT C10 H102 SING N N 33 
BLT O10 H10  SING N N 34 
BLT O9  S9   SING N N 35 
BLT S9  O11  SING N N 36 
BLT S9  O12  SING N N 37 
BLT S9  O13  SING N N 38 
# 
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 
BLT SMILES           ACDLabs              10.04 [O-]S([O-])([O-])OC(CO)C(O)C[Se+]1C(CO)C(O)C(O)C1                                                                                                   
BLT InChI            InChI                1.02b InChI=1/C9H20O9SSe/c10-1-7(18-19(15,16)17)5(12)3-20-4-6(13)9(14)8(20)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6+,7+,8+,9-,20+/m0/s1/fC9H18O9SSe/q-2 
BLT InChIKey         InChI                1.02b WLNWUNIGATZIKW-YDAYDHRLDY                                                                                                                           
BLT SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O[S]([O-])([O-])[O-])[C@@H](O)C[Se@+]1C[C@@H](O)[C@H](O)[C@H]1CO                                                                           
BLT SMILES           CACTVS               3.341 OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[Se+]1C[CH](O)[CH](O)[CH]1CO                                                                                    
BLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H]([Se@@+]1C[C@@H]([C@@H](CO)OS([O-])([O-])[O-])O)CO)O)O                                                                          
BLT SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C([Se+]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           BLT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "({[(1R,2R)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydroselenophenium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide (non-preferred name)" 
# 
