data_BO1
# 
_chem_comp.id                                    BO1 
_chem_comp.name                                  N-[4-(AMINOSULFONYL)PHENYL]-BETA-D-GLUCOPYRANOSYLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N2 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-12 
_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                        334.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BO1 
_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        ? 
_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 
BO1 S1   S1   S 0 1 N N N -5.972 0.950  16.687 4.956  0.335  -0.321 S1   BO1 1  
BO1 O1   O1   O 0 1 N N N -5.426 1.086  18.008 5.706  0.158  0.873  O1   BO1 2  
BO1 O2   O2   O 0 1 N N N -7.395 1.044  16.518 4.881  1.537  -1.075 O2   BO1 3  
BO1 N1   N1   N 0 1 N N N -5.487 -0.462 16.114 5.505  -0.822 -1.372 N1   BO1 4  
BO1 C1   C1   C 0 1 Y N N -5.242 2.224  15.726 3.293  -0.076 0.093  C1   BO1 5  
BO1 C2   C2   C 0 1 Y N N -6.008 3.322  15.259 2.251  0.423  -0.666 C2   BO1 6  
BO1 C3   C3   C 0 1 Y N N -5.405 4.322  14.503 0.946  0.099  -0.348 C3   BO1 7  
BO1 C4   C4   C 0 1 Y N N -4.003 4.258  14.184 0.682  -0.720 0.742  C4   BO1 8  
BO1 C5   C5   C 0 1 Y N N -3.260 3.149  14.664 1.732  -1.214 1.506  C5   BO1 9  
BO1 C6   C6   C 0 1 Y N N -3.866 2.156  15.416 3.034  -0.891 1.179  C6   BO1 10 
BO1 N2   N2   N 0 1 N N N -3.350 5.231  13.436 -0.636 -1.045 1.071  N2   BO1 11 
BO1 C7   C7   C 0 1 N N R -3.859 6.512  13.101 -1.742 -0.522 0.264  C7   BO1 12 
BO1 C8   C8   C 0 1 N N R -2.834 7.308  12.291 -2.855 -1.570 0.188  C8   BO1 13 
BO1 C9   C9   C 0 1 N N S -3.422 8.677  11.938 -3.991 -1.028 -0.687 C9   BO1 14 
BO1 C10  C10  C 0 1 N N S -4.674 8.471  11.112 -4.419 0.340  -0.142 C10  BO1 15 
BO1 C11  C11  C 0 1 N N R -5.697 7.653  11.944 -3.188 1.243  -0.040 C11  BO1 16 
BO1 C12  C12  C 0 1 N N N -6.970 7.373  11.197 -3.611 2.621  0.472  C12  BO1 17 
BO1 O3   O3   O 0 1 N N N -5.107 6.368  12.324 -2.243 0.671  0.862  O3   BO1 18 
BO1 O4   O4   O 0 1 N N N -1.655 7.439  13.093 -2.342 -2.773 -0.386 O4   BO1 19 
BO1 O5   O5   O 0 1 N N N -2.459 9.414  11.185 -5.101 -1.928 -0.648 O5   BO1 20 
BO1 O6   O6   O 0 1 N N N -5.243 9.739  10.768 -5.374 0.931  -1.025 O6   BO1 21 
BO1 O7   O7   O 0 1 N N N -6.737 6.448  10.141 -2.487 3.503  0.451  O7   BO1 22 
BO1 HN11 1HN1 H 0 0 N N N -4.608 -0.704 16.525 6.275  -1.363 -1.138 HN11 BO1 23 
BO1 HN12 2HN1 H 0 0 N N N -5.386 -0.402 15.121 5.054  -0.960 -2.219 HN12 BO1 24 
BO1 H2   H2   H 0 1 N N N -7.061 3.382  15.491 2.457  1.060  -1.514 H2   BO1 25 
BO1 H3   H3   H 0 1 N N N -5.995 5.155  14.152 0.133  0.485  -0.944 H3   BO1 26 
BO1 H5   H5   H 0 1 N N N -2.206 3.078  14.440 1.530  -1.851 2.355  H5   BO1 27 
BO1 H6   H6   H 0 1 N N N -3.280 1.321  15.769 3.850  -1.275 1.772  H6   BO1 28 
BO1 HN2  HN2  H 0 1 N N N -2.519 5.425  13.957 -0.819 -1.616 1.833  HN2  BO1 29 
BO1 H7   H7   H 0 1 N N N -4.068 7.058  14.033 -1.384 -0.301 -0.742 H7   BO1 30 
BO1 H8   H8   H 0 1 N N N -2.581 6.798  11.350 -3.233 -1.776 1.190  H8   BO1 31 
BO1 H9   H9   H 0 1 N N N -3.673 9.235  12.852 -3.644 -0.920 -1.714 H9   BO1 32 
BO1 H10  H10  H 0 1 N N N -4.422 7.928  10.189 -4.864 0.216  0.846  H10  BO1 33 
BO1 H11  H11  H 0 1 N N N -5.942 8.264  12.825 -2.732 1.346  -1.025 H11  BO1 34 
BO1 H121 1H12 H 0 0 N N N -7.345 8.314  10.769 -4.398 3.021  -0.168 H121 BO1 35 
BO1 H122 2H12 H 0 0 N N N -7.709 6.948  11.892 -3.983 2.531  1.493  H122 BO1 36 
BO1 HO4  HO4  H 0 1 N N N -0.890 7.468  12.530 -1.631 -3.079 0.194  HO4  BO1 37 
BO1 HO5  HO5  H 0 1 N N N -2.797 9.578  10.312 -4.788 -2.773 -0.999 HO5  BO1 38 
BO1 HO6  HO6  H 0 1 N N N -5.369 10.254 11.556 -6.132 0.331  -1.060 HO6  BO1 39 
BO1 HO7  HO7  H 0 1 N N N -6.685 6.915  9.316  -2.796 4.358  0.781  HO7  BO1 40 
# 
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 
BO1 S1  O1   DOUB N N 1  
BO1 S1  O2   DOUB N N 2  
BO1 S1  N1   SING N N 3  
BO1 S1  C1   SING N N 4  
BO1 N1  HN11 SING N N 5  
BO1 N1  HN12 SING N N 6  
BO1 C1  C2   SING Y N 7  
BO1 C1  C6   DOUB Y N 8  
BO1 C2  C3   DOUB Y N 9  
BO1 C2  H2   SING N N 10 
BO1 C3  C4   SING Y N 11 
BO1 C3  H3   SING N N 12 
BO1 C4  C5   DOUB Y N 13 
BO1 C4  N2   SING N N 14 
BO1 C5  C6   SING Y N 15 
BO1 C5  H5   SING N N 16 
BO1 C6  H6   SING N N 17 
BO1 N2  C7   SING N N 18 
BO1 N2  HN2  SING N N 19 
BO1 C7  C8   SING N N 20 
BO1 C7  O3   SING N N 21 
BO1 C7  H7   SING N N 22 
BO1 C8  C9   SING N N 23 
BO1 C8  O4   SING N N 24 
BO1 C8  H8   SING N N 25 
BO1 C9  C10  SING N N 26 
BO1 C9  O5   SING N N 27 
BO1 C9  H9   SING N N 28 
BO1 C10 C11  SING N N 29 
BO1 C10 O6   SING N N 30 
BO1 C10 H10  SING N N 31 
BO1 C11 C12  SING N N 32 
BO1 C11 O3   SING N N 33 
BO1 C11 H11  SING N N 34 
BO1 C12 O7   SING N N 35 
BO1 C12 H121 SING N N 36 
BO1 C12 H122 SING N N 37 
BO1 O4  HO4  SING N N 38 
BO1 O5  HO5  SING N N 39 
BO1 O6  HO6  SING N N 40 
BO1 O7  HO7  SING N N 41 
# 
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 
BO1 SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)NC2OC(C(O)C(O)C2O)CO                                                                                                               
BO1 InChI            InChI                1.02b InChI=1/C12H18N2O7S/c13-22(19,20)7-3-1-6(2-4-7)14-12-11(18)10(17)9(16)8(5-15)21-12/h1-4,8-12,14-18H,5H2,(H2,13,19,20)/t8-,9-,10+,11-,12-/m1/s1/f/h13H2 
BO1 InChIKey         InChI                1.02b RMCYKIOWPVOBJX-ZADFICBHDX                                                                                                                              
BO1 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1                                                                                       
BO1 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1                                                                                              
BO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S(=O)(=O)N                                                                                       
BO1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1NC2C(C(C(C(O2)CO)O)O)O)S(=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 
BO1 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-sulfamoylphenyl)-beta-D-glucopyranosylamine                                          
BO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide 
# 
