data_B19
# 
_chem_comp.id                                    B19 
_chem_comp.name                                  "N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH-BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 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                     2006-05-19 
_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                        338.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B19 
_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 
B19 C11  C11  C 0 1 N N N -5.992 6.319  13.241 -1.011 -3.193 0.705  C11  B19 1  
B19 C10  C10  C 0 1 N N N -4.816 5.498  12.700 0.167  -2.360 0.198  C10  B19 2  
B19 C12  C12  C 0 1 N N N -3.824 6.381  11.930 1.248  -3.285 -0.364 C12  B19 3  
B19 O3   O3   O 0 1 N N N -4.110 4.843  13.767 -0.284 -1.461 -0.831 O3   B19 4  
B19 O4   O4   O 0 1 N N N -5.332 4.500  11.831 0.712  -1.582 1.280  O4   B19 5  
B19 C3   C3   C 0 1 N N S -5.336 3.248  12.530 1.141  -0.348 0.641  C3   B19 6  
B19 C4   C4   C 0 1 N N R -4.988 2.212  11.440 2.464  -0.668 -0.070 C4   B19 7  
B19 O5   O5   O 0 1 N N N -4.895 0.870  11.952 3.531  -0.149 0.771  O5   B19 8  
B19 C7   C7   C 0 1 N N N -4.079 0.164  11.003 3.542  1.266  0.508  C7   B19 9  
B19 C8   C8   C 0 1 N N N -4.946 -0.573 9.979  4.979  1.788  0.561  C8   B19 10 
B19 C9   C9   C 0 1 N N N -3.197 -0.827 11.752 2.692  1.991  1.553  C9   B19 11 
B19 O6   O6   O 0 1 N N N -3.246 1.149  10.331 2.994  1.491  -0.801 O6   B19 12 
B19 C5   C5   C 0 1 N N R -3.602 2.441  10.854 2.644  0.203  -1.327 C5   B19 13 
B19 C6   C6   C 0 1 N N N -2.564 2.881  11.904 1.374  0.249  -2.154 C6   B19 14 
B19 O2   O2   O 0 1 N N N -3.023 2.799  13.286 0.304  0.778  -1.380 O2   B19 15 
B19 C2   C2   C 0 1 N N S -4.286 3.439  13.626 -0.007 -0.138 -0.359 C2   B19 16 
B19 C1   C1   C 0 1 N N N -4.821 2.941  14.964 -1.231 0.374  0.404  C1   B19 17 
B19 N2   N2   N 0 1 N N N -4.569 1.503  15.070 -2.359 0.512  -0.520 N2   B19 18 
B19 S1   S1   S 0 1 N N N -5.334 0.823  16.350 -3.897 0.686  0.071  S1   B19 19 
B19 O7   O7   O 0 1 N N N -4.680 1.206  17.639 -4.045 -0.322 1.062  O7   B19 20 
B19 O8   O8   O 0 1 N N N -6.775 1.223  16.439 -4.731 0.849  -1.068 O8   B19 21 
B19 N1   N1   N 0 1 N N N -5.182 -0.784 16.143 -3.955 2.128  0.882  N1   B19 22 
B19 H111 1H11 H 0 0 N N N -6.927 5.757  13.100 -1.431 -3.769 -0.119 H111 B19 23 
B19 H112 2H11 H 0 0 N N N -6.053 7.274  12.698 -0.666 -3.873 1.485  H112 B19 24 
B19 H113 3H11 H 0 0 N N N -5.840 6.516  14.313 -1.776 -2.532 1.113  H113 B19 25 
B19 H121 1H12 H 0 0 N N N -2.861 5.857  11.839 1.839  -2.746 -1.105 H121 B19 26 
B19 H122 2H12 H 0 0 N N N -3.677 7.327  12.473 1.897  -3.619 0.445  H122 B19 27 
B19 H123 3H12 H 0 0 N N N -4.223 6.592  10.927 0.778  -4.149 -0.834 H123 B19 28 
B19 H3   H3   H 0 1 N N N -6.266 2.916  13.015 1.222  0.483  1.342  H3   B19 29 
B19 H4   H4   H 0 1 N N N -5.800 2.332  10.707 2.578  -1.734 -0.266 H4   B19 30 
B19 H81  1H8  H 0 1 N N N -4.478 -1.537 9.729  5.398  1.598  1.549  H81  B19 31 
B19 H82  2H8  H 0 1 N N N -5.037 0.038  9.069  5.579  1.279  -0.193 H82  B19 32 
B19 H83  3H8  H 0 1 N N N -5.945 -0.750 10.403 4.983  2.861  0.365  H83  B19 33 
B19 H91  1H9  H 0 1 N N N -3.717 -1.168 12.659 3.004  3.034  1.616  H91  B19 34 
B19 H92  2H9  H 0 1 N N N -2.252 -0.338 12.032 1.642  1.943  1.265  H92  B19 35 
B19 H93  3H9  H 0 1 N N N -2.984 -1.691 11.105 2.824  1.514  2.524  H93  B19 36 
B19 H5   H5   H 0 1 N N N -3.613 3.250  10.109 3.465  -0.184 -1.931 H5   B19 37 
B19 H61  1H6  H 0 1 N N N -2.349 3.942  11.707 1.534  0.881  -3.028 H61  B19 38 
B19 H62  2H6  H 0 1 N N N -1.686 2.226  11.803 1.120  -0.759 -2.482 H62  B19 39 
B19 H11  1H1  H 0 1 N N N -5.902 3.135  15.028 -1.490 -0.334 1.191  H11  B19 40 
B19 H12  2H1  H 0 1 N N N -4.312 3.467  15.785 -1.003 1.343  0.847  H12  B19 41 
B19 HN2  HN2  H 0 1 N N N -4.897 1.062  14.235 -2.206 0.502  -1.478 HN2  B19 42 
B19 HN11 1HN1 H 0 0 N N N -4.338 -1.098 16.578 -3.164 2.687  0.935  HN11 B19 43 
B19 HN12 2HN1 H 0 0 N N N -5.151 -0.993 15.166 -4.780 2.413  1.305  HN12 B19 44 
# 
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 
B19 C11 C10  SING N N 1  
B19 C11 H111 SING N N 2  
B19 C11 H112 SING N N 3  
B19 C11 H113 SING N N 4  
B19 C10 C12  SING N N 5  
B19 C10 O3   SING N N 6  
B19 C10 O4   SING N N 7  
B19 C12 H121 SING N N 8  
B19 C12 H122 SING N N 9  
B19 C12 H123 SING N N 10 
B19 O3  C2   SING N N 11 
B19 O4  C3   SING N N 12 
B19 C3  C4   SING N N 13 
B19 C3  C2   SING N N 14 
B19 C3  H3   SING N N 15 
B19 C4  O5   SING N N 16 
B19 C4  C5   SING N N 17 
B19 C4  H4   SING N N 18 
B19 O5  C7   SING N N 19 
B19 C7  C8   SING N N 20 
B19 C7  C9   SING N N 21 
B19 C7  O6   SING N N 22 
B19 C8  H81  SING N N 23 
B19 C8  H82  SING N N 24 
B19 C8  H83  SING N N 25 
B19 C9  H91  SING N N 26 
B19 C9  H92  SING N N 27 
B19 C9  H93  SING N N 28 
B19 O6  C5   SING N N 29 
B19 C5  C6   SING N N 30 
B19 C5  H5   SING N N 31 
B19 C6  O2   SING N N 32 
B19 C6  H61  SING N N 33 
B19 C6  H62  SING N N 34 
B19 O2  C2   SING N N 35 
B19 C2  C1   SING N N 36 
B19 C1  N2   SING N N 37 
B19 C1  H11  SING N N 38 
B19 C1  H12  SING N N 39 
B19 N2  S1   SING N N 40 
B19 N2  HN2  SING N N 41 
B19 S1  O7   DOUB N N 42 
B19 S1  O8   DOUB N N 43 
B19 S1  N1   SING N N 44 
B19 N1  HN11 SING N N 45 
B19 N1  HN12 SING N N 46 
# 
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 
B19 SMILES           ACDLabs              10.04 O=S(=O)(N)NCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C                                                                                                           
B19 InChI            InChI                1.02b InChI=1/C12H22N2O7S/c1-10(2)18-7-5-17-12(6-14-22(13,15)16)9(8(7)19-10)20-11(3,4)21-12/h7-9,14H,5-6H2,1-4H3,(H2,13,15,16)/t7-,8-,9+,12+/m1/s1/f/h13H2 
B19 InChIKey         InChI                1.02b NQRKKQKMTGLNOZ-OBCVYQOWDO                                                                                                                            
B19 SMILES_CANONICAL CACTVS               3.341 CC1(C)O[C@@H]2CO[C@@]3(CN[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1                                                                                       
B19 SMILES           CACTVS               3.341 CC1(C)O[CH]2CO[C]3(CN[S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1                                                                                              
B19 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)CNS(=O)(=O)N)C                                                                                       
B19 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CNS(=O)(=O)N)C                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           B19 
_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        
;N-{[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl}sulfamide (non-preferred name)
;
# 
