data_SQA
# 
_chem_comp.id                                    SQA 
_chem_comp.name                                  2-AZASQUALENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H51 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,8,12,16,20-PENTAEN-1-AMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-27 
_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                        413.722 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SQA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1UMP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
SQA C1   C1   C 0 1 N N N 63.070 68.151 56.966 3.299  -3.866 5.559  C1   SQA 1  
SQA N2   N2   N 0 1 N N N 62.361 69.349 57.448 4.711  -4.248 5.632  N2   SQA 2  
SQA C3   C3   C 0 1 N N N 63.157 69.934 58.526 5.549  -3.077 5.855  C3   SQA 3  
SQA C4   C4   C 0 1 N N N 62.839 71.428 58.719 5.359  -2.064 4.726  C4   SQA 4  
SQA C5   C5   C 0 1 N N N 63.070 71.817 60.184 6.227  -0.822 4.951  C5   SQA 5  
SQA C6   C6   C 0 1 N N N 62.204 70.905 61.043 6.037  0.216  3.870  C6   SQA 6  
SQA C7   C7   C 0 1 N N N 62.795 69.881 61.704 5.158  1.234  3.946  C7   SQA 7  
SQA C8   C8   C 0 1 N N N 62.048 68.885 62.583 4.936  2.320  2.928  C8   SQA 8  
SQA C9   C9   C 0 1 N N N 62.937 68.612 63.791 3.806  1.955  1.956  C9   SQA 9  
SQA C10  C10  C 0 1 N N N 63.084 69.905 64.523 2.436  1.667  2.551  C10  SQA 10 
SQA C11  C11  C 0 1 N N N 64.287 70.465 64.608 1.806  0.479  2.450  C11  SQA 11 
SQA C12  C12  C 0 1 N N N 64.506 71.770 65.315 0.445  0.146  3.004  C12  SQA 12 
SQA C13  C13  C 0 1 N N N 65.815 71.767 66.047 -0.705 0.429  2.027  C13  SQA 13 
SQA C14  C14  C 0 1 N N N 65.693 70.955 67.308 -0.601 -0.347 0.743  C14  SQA 14 
SQA C15  C15  C 0 1 N N N 66.099 69.685 67.421 -1.153 -1.540 0.451  C15  SQA 15 
SQA C16  C16  C 0 1 N N N 65.888 68.998 68.750 -0.965 -2.141 -0.930 C16  SQA 16 
SQA C17  C17  C 0 1 N N N 67.164 68.805 69.519 -0.331 -3.538 -0.926 C17  SQA 17 
SQA C18  C18  C 0 1 N N N 67.647 70.126 70.090 1.072  -3.532 -0.384 C18  SQA 18 
SQA C19  C19  C 0 1 N N N 68.430 70.223 71.179 1.580  -4.266 0.625  C19  SQA 19 
SQA C20  C20  C 0 1 N N N 68.911 71.566 71.726 3.035  -4.101 1.021  C20  SQA 20 
SQA C21  C21  C 0 1 N N N 68.347 72.778 70.979 3.979  -5.100 0.341  C21  SQA 21 
SQA C22  C22  C 0 1 N N N 68.863 74.054 71.630 5.395  -4.975 0.830  C22  SQA 22 
SQA C23  C23  C 0 1 N N N 70.011 74.669 71.243 6.408  -4.282 0.276  C23  SQA 23 
SQA C24  C24  C 0 1 N N N 70.881 74.141 70.125 7.805  -4.202 0.821  C24  SQA 24 
SQA C25  C25  C 0 1 N N N 60.976 69.081 57.852 4.914  -5.237 6.693  C25  SQA 25 
SQA C26  C26  C 0 1 N N N 60.730 71.148 61.068 6.936  0.071  2.672  C26  SQA 26 
SQA C27  C27  C 0 1 N N N 61.854 70.527 65.117 1.835  2.856  3.259  C27  SQA 27 
SQA C28  C28  C 0 1 N N N 66.682 68.925 66.245 -1.985 -2.352 1.404  C28  SQA 28 
SQA C29  C29  C 0 1 N N N 68.891 69.005 71.930 0.806  -5.251 1.456  C29  SQA 29 
SQA C30  C30  C 0 1 N N N 70.469 75.930 71.935 6.195  -3.518 -1.004 C30  SQA 30 
SQA H1C1 1H1C H 0 0 N N N 62.459 67.258 57.166 3.180  -2.815 5.835  H1C1 SQA 31 
SQA H1C2 2H1C H 0 0 N N N 64.034 68.060 57.489 2.706  -4.479 6.242  H1C2 SQA 32 
SQA H1C3 3H1C H 0 0 N N N 63.247 68.239 55.884 2.921  -4.008 4.543  H1C3 SQA 33 
SQA H3C1 1H3C H 0 0 N N N 64.220 69.839 58.261 6.597  -3.392 5.905  H3C1 SQA 34 
SQA H3C2 2H3C H 0 0 N N N 62.932 69.401 59.461 5.289  -2.624 6.818  H3C2 SQA 35 
SQA H4C1 1H4C H 0 0 N N N 61.789 71.616 58.452 5.617  -2.528 3.766  H4C1 SQA 36 
SQA H4C2 2H4C H 0 0 N N N 63.496 72.029 58.073 4.303  -1.771 4.667  H4C2 SQA 37 
SQA H5C1 1H5C H 0 0 N N N 62.804 72.871 60.350 6.009  -0.393 5.934  H5C1 SQA 38 
SQA H5C2 2H5C H 0 0 N N N 64.131 71.689 60.447 7.285  -1.110 4.995  H5C2 SQA 39 
SQA H7   H7   H 0 1 N N N 63.864 69.763 61.602 4.546  1.323  4.842  H7   SQA 40 
SQA H8C1 1H8C H 0 0 N N N 61.835 67.957 62.033 5.856  2.540  2.376  H8C1 SQA 41 
SQA H8C2 2H8C H 0 0 N N N 61.084 69.305 62.904 4.679  3.236  3.475  H8C2 SQA 42 
SQA H9C1 1H9C H 0 0 N N N 63.918 68.225 63.477 3.691  2.781  1.241  H9C1 SQA 43 
SQA H9C2 2H9C H 0 0 N N N 62.476 67.855 64.442 4.112  1.076  1.373  H9C2 SQA 44 
SQA H11  H11  H 0 1 N N N 65.131 69.966 64.155 2.299  -0.333 1.923  H11  SQA 45 
SQA H121 1H12 H 0 0 N N N 63.695 71.917 66.043 0.281  0.753  3.903  H121 SQA 46 
SQA H122 2H12 H 0 0 N N N 64.512 72.583 64.574 0.402  -0.909 3.299  H122 SQA 47 
SQA H131 1H13 H 0 0 N N N 66.089 72.801 66.306 -1.658 0.229  2.529  H131 SQA 48 
SQA H132 2H13 H 0 0 N N N 66.591 71.327 65.404 -0.730 1.498  1.781  H132 SQA 49 
SQA H14  H14  H 0 1 N N N 65.251 71.426 68.174 -0.011 0.146  -0.029 H14  SQA 50 
SQA H161 1H16 H 0 0 N N N 65.471 68.001 68.545 -0.357 -1.474 -1.558 H161 SQA 51 
SQA H162 2H16 H 0 0 N N N 65.210 69.617 69.355 -1.942 -2.193 -1.426 H162 SQA 52 
SQA H171 1H17 H 0 0 N N N 67.933 68.409 68.839 -0.982 -4.243 -0.403 H171 SQA 53 
SQA H172 2H17 H 0 0 N N N 66.984 68.100 70.344 -0.282 -3.897 -1.962 H172 SQA 54 
SQA H18  H18  H 0 1 N N N 67.345 71.037 69.595 1.743  -2.846 -0.900 H18  SQA 55 
SQA H201 1H20 H 0 0 N N N 70.004 71.591 71.602 3.370  -3.076 0.819  H201 SQA 56 
SQA H202 2H20 H 0 0 N N N 68.596 71.638 72.778 3.117  -4.223 2.108  H202 SQA 57 
SQA H211 1H21 H 0 0 N N N 67.248 72.760 71.023 3.907  -5.025 -0.747 H211 SQA 58 
SQA H212 2H21 H 0 0 N N N 68.669 72.745 69.928 3.640  -6.115 0.585  H212 SQA 59 
SQA H22  H22  H 0 1 N N N 68.291 74.490 72.436 5.598  -5.532 1.744  H22  SQA 60 
SQA H241 1H24 H 0 0 N N N 71.308 73.171 70.420 8.521  -4.553 0.071  H241 SQA 61 
SQA H242 2H24 H 0 0 N N N 71.694 74.855 69.925 7.960  -4.805 1.718  H242 SQA 62 
SQA H243 3H24 H 0 0 N N N 70.274 74.013 69.217 8.051  -3.165 1.073  H243 SQA 63 
SQA H251 1H25 H 0 0 N N N 60.643 68.131 57.409 5.958  -5.560 6.710  H251 SQA 64 
SQA H252 2H25 H 0 0 N N N 60.327 69.897 57.501 4.278  -6.110 6.522  H252 SQA 65 
SQA H253 3H25 H 0 0 N N N 60.920 69.014 58.949 4.663  -4.805 7.665  H253 SQA 66 
SQA H261 1H26 H 0 0 N N N 60.214 70.321 60.558 6.765  0.853  1.925  H261 SQA 67 
SQA H262 2H26 H 0 0 N N N 60.506 72.094 60.553 6.769  -0.894 2.182  H262 SQA 68 
SQA H263 3H26 H 0 0 N N N 60.385 71.208 62.111 7.987  0.129  2.976  H263 SQA 69 
SQA H271 1H27 H 0 0 N N N 60.993 69.861 64.957 2.449  3.136  4.120  H271 SQA 70 
SQA H272 2H27 H 0 0 N N N 61.663 71.496 64.633 1.788  3.713  2.578  H272 SQA 71 
SQA H273 3H27 H 0 0 N N N 62.004 70.679 66.196 0.818  2.681  3.620  H273 SQA 72 
SQA H281 1H28 H 0 0 N N N 65.993 68.119 65.952 -1.558 -3.352 1.531  H281 SQA 73 
SQA H282 2H28 H 0 0 N N N 67.652 68.493 66.532 -3.003 -2.460 1.015  H282 SQA 74 
SQA H283 3H28 H 0 0 N N N 66.823 69.612 65.397 -2.056 -1.912 2.401  H283 SQA 75 
SQA H291 1H29 H 0 0 N N N 68.148 68.746 72.699 -0.249 -5.320 1.187  H291 SQA 76 
SQA H292 2H29 H 0 0 N N N 69.858 69.215 72.410 0.848  -4.963 2.513  H292 SQA 77 
SQA H293 3H29 H 0 0 N N N 69.004 68.163 71.231 1.233  -6.254 1.357  H293 SQA 78 
SQA H301 1H30 H 0 0 N N N 69.724 76.724 71.780 5.167  -3.597 -1.372 H301 SQA 79 
SQA H302 2H30 H 0 0 N N N 71.436 76.247 71.517 6.412  -2.456 -0.851 H302 SQA 80 
SQA H303 3H30 H 0 0 N N N 70.580 75.738 73.012 6.858  -3.900 -1.788 H303 SQA 81 
# 
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 
SQA C1  N2   SING N N 1  
SQA C1  H1C1 SING N N 2  
SQA C1  H1C2 SING N N 3  
SQA C1  H1C3 SING N N 4  
SQA N2  C3   SING N N 5  
SQA N2  C25  SING N N 6  
SQA C3  C4   SING N N 7  
SQA C3  H3C1 SING N N 8  
SQA C3  H3C2 SING N N 9  
SQA C4  C5   SING N N 10 
SQA C4  H4C1 SING N N 11 
SQA C4  H4C2 SING N N 12 
SQA C5  C6   SING N N 13 
SQA C5  H5C1 SING N N 14 
SQA C5  H5C2 SING N N 15 
SQA C6  C7   DOUB N E 16 
SQA C6  C26  SING N N 17 
SQA C7  C8   SING N N 18 
SQA C7  H7   SING N N 19 
SQA C8  C9   SING N N 20 
SQA C8  H8C1 SING N N 21 
SQA C8  H8C2 SING N N 22 
SQA C9  C10  SING N N 23 
SQA C9  H9C1 SING N N 24 
SQA C9  H9C2 SING N N 25 
SQA C10 C11  DOUB N E 26 
SQA C10 C27  SING N N 27 
SQA C11 C12  SING N N 28 
SQA C11 H11  SING N N 29 
SQA C12 C13  SING N N 30 
SQA C12 H121 SING N N 31 
SQA C12 H122 SING N N 32 
SQA C13 C14  SING N N 33 
SQA C13 H131 SING N N 34 
SQA C13 H132 SING N N 35 
SQA C14 C15  DOUB N E 36 
SQA C14 H14  SING N N 37 
SQA C15 C16  SING N N 38 
SQA C15 C28  SING N N 39 
SQA C16 C17  SING N N 40 
SQA C16 H161 SING N N 41 
SQA C16 H162 SING N N 42 
SQA C17 C18  SING N N 43 
SQA C17 H171 SING N N 44 
SQA C17 H172 SING N N 45 
SQA C18 C19  DOUB N E 46 
SQA C18 H18  SING N N 47 
SQA C19 C20  SING N N 48 
SQA C19 C29  SING N N 49 
SQA C20 C21  SING N N 50 
SQA C20 H201 SING N N 51 
SQA C20 H202 SING N N 52 
SQA C21 C22  SING N N 53 
SQA C21 H211 SING N N 54 
SQA C21 H212 SING N N 55 
SQA C22 C23  DOUB N N 56 
SQA C22 H22  SING N N 57 
SQA C23 C24  SING N N 58 
SQA C23 C30  SING N N 59 
SQA C24 H241 SING N N 60 
SQA C24 H242 SING N N 61 
SQA C24 H243 SING N N 62 
SQA C25 H251 SING N N 63 
SQA C25 H252 SING N N 64 
SQA C25 H253 SING N N 65 
SQA C26 H261 SING N N 66 
SQA C26 H262 SING N N 67 
SQA C26 H263 SING N N 68 
SQA C27 H271 SING N N 69 
SQA C27 H272 SING N N 70 
SQA C27 H273 SING N N 71 
SQA C28 H281 SING N N 72 
SQA C28 H282 SING N N 73 
SQA C28 H283 SING N N 74 
SQA C29 H291 SING N N 75 
SQA C29 H292 SING N N 76 
SQA C29 H293 SING N N 77 
SQA C30 H301 SING N N 78 
SQA C30 H302 SING N N 79 
SQA C30 H303 SING N N 80 
# 
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 
SQA SMILES           ACDLabs              10.04 C(=C(/CCCN(C)C)C)\CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C                                                                                                           
SQA InChI            InChI                1.02b InChI=1/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+ 
SQA InChIKey         InChI                1.02b OBYAAZRQFIVRJS-GUUMBNHABS                                                                                                                                             
SQA SMILES_CANONICAL CACTVS               3.341 CN(C)CCC\C(C)=C\CC\C(C)=C\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C                                                                                                               
SQA SMILES           CACTVS               3.341 CN(C)CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C                                                                                                                       
SQA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=CCC/C(=C/CC/C(=C/CC\C=C(/C)\CC\C=C(/C)\CCCN(C)C)/C)/C)C                                                                                                           
SQA SMILES           "OpenEye OEToolkits" 1.5.0 CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCCN(C)C)C)C)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 
SQA "SYSTEMATIC NAME" ACDLabs              10.04 (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine 
SQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine 
# 
