data_SB1
# 
_chem_comp.id                                    SB1 
_chem_comp.name                                  "(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H39 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        437.570 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SB1 
_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        1FKI 
_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 
SB1 N1   N1   N 0 1 N N N 29.830 -44.244 -21.472 -0.423 0.596  -3.243 N1   SB1 1  
SB1 C2   C2   C 0 1 N N N 29.013 -43.425 -20.796 0.436  0.188  -2.297 C2   SB1 2  
SB1 O2   O2   O 0 1 N N N 28.256 -43.892 -19.944 0.084  0.131  -1.137 O2   SB1 3  
SB1 C3   C3   C 0 1 N N N 28.973 -41.936 -21.016 1.820  -0.239 -2.650 C3   SB1 4  
SB1 O3   O3   O 0 1 N N N 28.509 -41.529 -22.072 2.146  -0.344 -3.811 O3   SB1 5  
SB1 C4   C4   C 0 1 N N N 29.494 -40.971 -19.948 2.825  -0.569 -1.577 C4   SB1 6  
SB1 C5   C5   C 0 1 N N N 29.787 -39.600 -20.541 2.801  0.494  -0.479 C5   SB1 7  
SB1 O6   O6   O 0 1 N N N 30.840 -39.746 -21.534 2.842  -0.151 0.819  O6   SB1 8  
SB1 C7   C7   C 0 1 N N N 31.388 -38.635 -21.998 3.298  0.510  1.894  C7   SB1 9  
SB1 O7   O7   O 0 1 N N N 30.938 -37.542 -21.658 3.576  1.683  1.812  O7   SB1 10 
SB1 C8   C8   C 0 1 N N N 32.555 -38.681 -22.976 3.479  -0.215 3.202  C8   SB1 11 
SB1 C9   C9   C 0 1 N N N 33.112 -40.043 -23.322 2.717  0.516  4.308  C9   SB1 12 
SB1 C10  C10  C 0 1 N N N 34.546 -39.821 -23.806 1.730  -0.446 4.972  C10  SB1 13 
SB1 C11  C11  C 0 1 N N N 35.372 -41.103 -23.868 0.545  0.341  5.534  C11  SB1 14 
SB1 C12  C12  C 0 1 N N N 36.001 -41.516 -22.526 -0.683 -0.567 5.608  C12  SB1 15 
SB1 C13  C13  C 0 1 N N N 35.160 -42.664 -21.917 -1.941 0.243  5.291  C13  SB1 16 
SB1 C14  C14  C 0 1 N N N 35.965 -43.718 -21.219 -2.786 -0.507 4.259  C14  SB1 17 
SB1 C15  C15  C 0 1 N N N 35.090 -44.934 -20.964 -3.898 0.408  3.745  C15  SB1 18 
SB1 C16  C16  C 0 1 N N N 34.890 -45.170 -19.485 -4.541 -0.215 2.505  C16  SB1 19 
SB1 C17  C17  C 0 1 N N N 33.660 -44.500 -18.890 -4.106 0.551  1.255  C17  SB1 20 
SB1 C18  C18  C 0 1 N N N 32.604 -45.560 -18.676 -3.234 -0.350 0.379  C18  SB1 21 
SB1 O19  O19  O 0 1 N N N 31.629 -45.216 -19.665 -2.826 0.372  -0.811 O19  SB1 22 
SB1 C20  C20  C 0 1 N N N 30.861 -46.133 -20.210 -2.217 -0.276 -1.816 C20  SB1 23 
SB1 O20  O20  O 0 1 N N N 30.933 -47.315 -19.923 -1.955 -1.450 -1.697 O20  SB1 24 
SB1 C21  C21  C 0 1 N N S 29.817 -45.673 -21.204 -1.879 0.444  -3.092 C21  SB1 25 
SB1 C22  C22  C 0 1 N N N 29.974 -46.377 -22.539 -2.410 -0.364 -4.282 C22  SB1 26 
SB1 C23  C23  C 0 1 N N N 31.087 -45.841 -23.392 -1.997 0.312  -5.591 C23  SB1 27 
SB1 C24  C24  C 0 1 N N N 30.842 -44.367 -23.590 -0.468 0.370  -5.670 C24  SB1 28 
SB1 C25  C25  C 0 1 N N N 30.974 -43.750 -22.240 0.050  1.209  -4.496 C25  SB1 29 
SB1 C26  C26  C 0 1 N N N 30.785 -41.473 -19.256 4.227  -0.613 -2.199 C26  SB1 30 
SB1 C27  C27  C 0 1 N N N 28.514 -40.739 -18.767 2.505  -1.939 -0.972 C27  SB1 31 
SB1 H51  1H5  H 0 1 N N N 28.875 -39.106 -20.951 3.676  1.139  -0.586 H51  SB1 32 
SB1 H52  2H5  H 0 1 N N N 30.033 -38.840 -19.763 1.902  1.099  -0.562 H52  SB1 33 
SB1 H81  1H8  H 0 1 N N N 32.274 -38.145 -23.913 3.098  -1.232 3.108  H81  SB1 34 
SB1 H82  2H8  H 0 1 N N N 33.377 -38.027 -22.602 4.539  -0.249 3.454  H82  SB1 35 
SB1 H91  1H9  H 0 1 N N N 33.038 -40.774 -22.483 3.423  0.882  5.055  H91  SB1 36 
SB1 H92  2H9  H 0 1 N N N 32.482 -40.603 -24.052 2.173  1.358  3.881  H92  SB1 37 
SB1 H101 1H10 H 0 0 N N N 34.553 -39.298 -24.790 1.372  -1.164 4.235  H101 SB1 38 
SB1 H102 2H10 H 0 0 N N N 35.058 -39.050 -23.183 2.230  -0.976 5.782  H102 SB1 39 
SB1 H111 1H11 H 0 0 N N N 34.763 -41.938 -24.286 0.790  0.702  6.533  H111 SB1 40 
SB1 H112 2H11 H 0 0 N N N 36.155 -41.023 -24.657 0.333  1.190  4.884  H112 SB1 41 
SB1 H121 1H12 H 0 0 N N N 37.079 -41.782 -22.624 -0.581 -1.376 4.885  H121 SB1 42 
SB1 H122 2H12 H 0 0 N N N 36.118 -40.655 -21.826 -0.764 -0.986 6.611  H122 SB1 43 
SB1 H131 1H13 H 0 0 N N N 34.379 -42.254 -21.233 -2.522 0.381  6.203  H131 SB1 44 
SB1 H132 2H13 H 0 0 N N N 34.508 -43.124 -22.696 -1.658 1.216  4.891  H132 SB1 45 
SB1 H141 1H14 H 0 0 N N N 36.895 -43.976 -21.776 -2.153 -0.813 3.426  H141 SB1 46 
SB1 H142 2H14 H 0 0 N N N 36.440 -43.336 -20.285 -3.227 -1.389 4.724  H142 SB1 47 
SB1 H151 1H15 H 0 0 N N N 34.115 -44.855 -21.500 -4.653 0.531  4.522  H151 SB1 48 
SB1 H152 2H15 H 0 0 N N N 35.493 -45.841 -21.471 -3.479 1.381  3.491  H152 SB1 49 
SB1 H161 1H16 H 0 0 N N N 34.876 -46.263 -19.267 -4.229 -1.256 2.420  H161 SB1 50 
SB1 H162 2H16 H 0 0 N N N 35.803 -44.870 -18.919 -5.627 -0.171 2.599  H162 SB1 51 
SB1 H171 1H17 H 0 0 N N N 33.888 -43.926 -17.961 -4.988 0.857  0.693  H171 SB1 52 
SB1 H172 2H17 H 0 0 N N N 33.294 -43.646 -19.506 -3.537 1.434  1.545  H172 SB1 53 
SB1 H181 1H18 H 0 0 N N N 32.974 -46.610 -18.724 -2.352 -0.658 0.940  H181 SB1 54 
SB1 H182 2H18 H 0 0 N N N 32.213 -45.633 -17.634 -3.806 -1.233 0.089  H182 SB1 55 
SB1 H21  H21  H 0 1 N N N 28.849 -45.932 -20.713 -2.343 1.432  -3.090 H21  SB1 56 
SB1 H221 1H22 H 0 0 N N N 30.092 -47.475 -22.388 -1.998 -1.372 -4.248 H221 SB1 57 
SB1 H222 2H22 H 0 0 N N N 29.011 -46.364 -23.101 -3.498 -0.413 -4.226 H222 SB1 58 
SB1 H231 1H23 H 0 0 N N N 32.097 -46.060 -22.974 -2.384 -0.258 -6.435 H231 SB1 59 
SB1 H232 2H23 H 0 0 N N N 31.201 -46.394 -24.353 -2.400 1.325  -5.620 H232 SB1 60 
SB1 H241 1H24 H 0 0 N N N 31.503 -43.903 -24.359 -0.062 -0.639 -5.605 H241 SB1 61 
SB1 H242 2H24 H 0 0 N N N 29.873 -44.139 -24.092 -0.167 0.828  -6.610 H242 SB1 62 
SB1 H251 1H25 H 0 0 N N N 31.053 -42.638 -22.260 1.133  1.257  -4.515 H251 SB1 63 
SB1 H252 2H25 H 0 0 N N N 31.958 -43.942 -21.752 -0.357 2.221  -4.571 H252 SB1 64 
SB1 H261 1H26 H 0 0 N N N 31.164 -40.770 -18.478 4.254  -1.374 -2.978 H261 SB1 65 
SB1 H262 2H26 H 0 0 N N N 30.638 -42.493 -18.832 4.462  0.358  -2.631 H262 SB1 66 
SB1 H263 3H26 H 0 0 N N N 31.576 -41.699 -20.007 4.959  -0.855 -1.428 H263 SB1 67 
SB1 H271 1H27 H 0 0 N N N 28.893 -40.036 -17.989 2.536  -2.697 -1.755 H271 SB1 68 
SB1 H272 2H27 H 0 0 N N N 27.520 -40.402 -19.145 3.241  -2.178 -0.205 H272 SB1 69 
SB1 H273 3H27 H 0 0 N N N 28.222 -41.711 -18.305 1.510  -1.916 -0.528 H273 SB1 70 
# 
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 
SB1 N1  C2   SING N N 1  
SB1 N1  C21  SING N N 2  
SB1 N1  C25  SING N N 3  
SB1 C2  O2   DOUB N N 4  
SB1 C2  C3   SING N N 5  
SB1 C3  O3   DOUB N N 6  
SB1 C3  C4   SING N N 7  
SB1 C4  C5   SING N N 8  
SB1 C4  C26  SING N N 9  
SB1 C4  C27  SING N N 10 
SB1 C5  O6   SING N N 11 
SB1 C5  H51  SING N N 12 
SB1 C5  H52  SING N N 13 
SB1 O6  C7   SING N N 14 
SB1 C7  O7   DOUB N N 15 
SB1 C7  C8   SING N N 16 
SB1 C8  C9   SING N N 17 
SB1 C8  H81  SING N N 18 
SB1 C8  H82  SING N N 19 
SB1 C9  C10  SING N N 20 
SB1 C9  H91  SING N N 21 
SB1 C9  H92  SING N N 22 
SB1 C10 C11  SING N N 23 
SB1 C10 H101 SING N N 24 
SB1 C10 H102 SING N N 25 
SB1 C11 C12  SING N N 26 
SB1 C11 H111 SING N N 27 
SB1 C11 H112 SING N N 28 
SB1 C12 C13  SING N N 29 
SB1 C12 H121 SING N N 30 
SB1 C12 H122 SING N N 31 
SB1 C13 C14  SING N N 32 
SB1 C13 H131 SING N N 33 
SB1 C13 H132 SING N N 34 
SB1 C14 C15  SING N N 35 
SB1 C14 H141 SING N N 36 
SB1 C14 H142 SING N N 37 
SB1 C15 C16  SING N N 38 
SB1 C15 H151 SING N N 39 
SB1 C15 H152 SING N N 40 
SB1 C16 C17  SING N N 41 
SB1 C16 H161 SING N N 42 
SB1 C16 H162 SING N N 43 
SB1 C17 C18  SING N N 44 
SB1 C17 H171 SING N N 45 
SB1 C17 H172 SING N N 46 
SB1 C18 O19  SING N N 47 
SB1 C18 H181 SING N N 48 
SB1 C18 H182 SING N N 49 
SB1 O19 C20  SING N N 50 
SB1 C20 O20  DOUB N N 51 
SB1 C20 C21  SING N N 52 
SB1 C21 C22  SING N N 53 
SB1 C21 H21  SING N N 54 
SB1 C22 C23  SING N N 55 
SB1 C22 H221 SING N N 56 
SB1 C22 H222 SING N N 57 
SB1 C23 C24  SING N N 58 
SB1 C23 H231 SING N N 59 
SB1 C23 H232 SING N N 60 
SB1 C24 C25  SING N N 61 
SB1 C24 H241 SING N N 62 
SB1 C24 H242 SING N N 63 
SB1 C25 H251 SING N N 64 
SB1 C25 H252 SING N N 65 
SB1 C26 H261 SING N N 66 
SB1 C26 H262 SING N N 67 
SB1 C26 H263 SING N N 68 
SB1 C27 H271 SING N N 69 
SB1 C27 H272 SING N N 70 
SB1 C27 H273 SING N N 71 
# 
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 
SB1 SMILES           ACDLabs              10.04 O=C1OCCCCCCCCCCCC(=O)OCC(C(=O)C(=O)N2C1CCCC2)(C)C                                                                                         
SB1 InChI            InChI                1.02b InChI=1/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1 
SB1 InChIKey         InChI                1.02b VUCSBBBCFXBFFY-IBGZPJMEBH                                                                                                                 
SB1 SMILES_CANONICAL CACTVS               3.341 CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O                                                                                      
SB1 SMILES           CACTVS               3.341 CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[CH]2CCCCN2C(=O)C1=O                                                                                        
SB1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O)C                                                                                      
SB1 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(COC(=O)CCCCCCCCCCCOC(=O)C2CCCCN2C(=O)C1=O)C                                                                                           
# 
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 
SB1 "SYSTEMATIC NAME" ACDLabs              10.04 (24aS)-17,17-dimethylhexadecahydropyrido[2,1-c][1,9,4]dioxazacyclohenicosine-1,14,18,19(3H,21H)-tetrone 
SB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (21S)-4,4-dimethyl-6,19-dioxa-1-azabicyclo[19.4.0]pentacosane-2,3,7,20-tetrone                          
# 
