data_SQU
# 
_chem_comp.id                                    SQU 
_chem_comp.name                                  2,10,23-TRIMETHYL-TETRACOSANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H56" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "LIPID FRAGMENT" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-16 
_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                        380.734 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SQU 
_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        1C3W 
_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 
SQU C1   C1   C 0 1 N N N 31.124 28.863 6.240  0.676  0.216  -14.242 C1   SQU 1  
SQU C2   C2   C 0 1 N N N 31.469 28.548 4.792  -0.191 -0.030 -13.006 C2   SQU 2  
SQU C3   C3   C 0 1 N N N 30.987 27.200 4.281  -0.694 -1.475 -13.017 C3   SQU 3  
SQU C4   C4   C 0 1 N N N 32.427 29.201 4.107  0.638  0.210  -11.743 C4   SQU 4  
SQU C5   C5   C 0 1 N N N 32.413 30.619 3.551  -0.229 -0.036 -10.508 C5   SQU 5  
SQU C6   C6   C 0 1 N N N 31.209 30.947 2.629  0.600  0.204  -9.245  C6   SQU 6  
SQU C7   C7   C 0 1 N N N 30.306 32.085 3.111  -0.267 -0.042 -8.010  C7   SQU 7  
SQU C9   C9   C 0 1 N N N 29.697 32.169 4.312  0.562  0.199  -6.747  C9   SQU 8  
SQU C10  C10  C 0 1 N N N 29.505 33.380 5.218  -0.305 -0.048 -5.511  C10  SQU 9  
SQU C11  C11  C 0 1 N N N 29.218 33.052 6.698  0.524  0.193  -4.249  C11  SQU 10 
SQU C12  C12  C 0 1 N N R 29.423 34.189 7.704  -0.343 -0.053 -3.013  C12  SQU 11 
SQU C13  C13  C 0 1 N N N 30.032 35.482 7.171  -1.537 0.902  -3.029  C13  SQU 12 
SQU C14  C14  C 0 1 N N N 29.506 34.030 9.037  0.486  0.187  -1.751  C14  SQU 13 
SQU C15  C15  C 0 1 N N N 29.128 32.889 9.950  -0.381 -0.059 -0.515  C15  SQU 14 
SQU C16  C16  C 0 1 N N N 29.620 31.482 9.561  0.448  0.182  0.747   C16  SQU 15 
SQU C17  C17  C 0 1 N N N 28.522 30.596 8.980  -0.419 -0.065 1.982   C17  SQU 16 
SQU C18  C18  C 0 1 N N N 28.678 29.397 8.387  0.410  0.176  3.245   C18  SQU 17 
SQU C20  C20  C 0 1 N N N 27.885 28.127 8.691  -0.457 -0.070 4.480   C20  SQU 18 
SQU C21  C21  C 0 1 N N N 26.916 27.753 7.544  0.372  0.170  5.743   C21  SQU 19 
SQU C22  C22  C 0 1 N N N 26.727 26.253 7.395  -0.495 -0.076 6.979   C22  SQU 20 
SQU C23  C23  C 0 1 N N N 27.188 25.288 8.200  0.334  0.164  8.241   C23  SQU 21 
SQU C25  C25  C 0 1 N N N 26.969 25.134 9.707  -0.533 -0.082 9.477   C25  SQU 22 
SQU C26  C26  C 0 1 N N N 28.269 24.919 10.521 0.296  0.159  10.739  C26  SQU 23 
SQU C27  C27  C 0 1 N N N 28.579 26.029 11.518 -0.571 -0.088 11.975  C27  SQU 24 
SQU C28  C28  C 0 1 N N N 28.983 25.886 12.804 0.258  0.153  13.237  C28  SQU 25 
SQU C29  C29  C 0 1 N N N 29.865 26.981 13.393 -0.608 -0.093 14.473  C29  SQU 26 
SQU C30  C30  C 0 1 N N N 29.258 24.504 13.394 1.453  -0.802 13.253  C30  SQU 27 
SQU H11  1H1  H 0 1 N N N 31.477 29.851 6.614  1.527  -0.464 -14.230 H11  SQU 28 
SQU H12A 2H1  H 0 0 N N N 30.024 28.765 6.399  0.085  0.044  -15.141 H12A SQU 29 
SQU H13  3H1  H 0 1 N N N 31.493 28.048 6.905  1.035  1.245  -14.234 H13  SQU 30 
SQU H2   H2   H 0 1 N N N 30.797 29.328 4.364  -1.042 0.650  -13.017 H2   SQU 31 
SQU H31  1H3  H 0 1 N N N 31.239 26.969 3.219  0.156  -2.156 -13.006 H31  SQU 32 
SQU H32  2H3  H 0 1 N N N 31.356 26.385 4.946  -1.312 -1.651 -12.137 H32  SQU 33 
SQU H33  3H3  H 0 1 N N N 29.887 27.102 4.440  -1.285 -1.647 -13.916 H33  SQU 34 
SQU H41  1H4  H 0 1 N N N 33.338 29.143 4.746  0.997  1.239  -11.736 H41  SQU 35 
SQU H42  2H4  H 0 1 N N N 32.667 28.545 3.238  1.489  -0.470 -11.732 H42  SQU 36 
SQU H51  1H5  H 0 1 N N N 32.475 31.359 4.382  -0.587 -1.065 -10.516 H51  SQU 37 
SQU H52  2H5  H 0 1 N N N 33.371 30.836 3.025  -1.080 0.644  -10.519 H52  SQU 38 
SQU H61  1H6  H 0 1 N N N 31.565 31.153 1.593  0.959  1.234  -9.237  H61  SQU 39 
SQU H62  2H6  H 0 1 N N N 30.603 30.028 2.448  1.451  -0.476 -9.234  H62  SQU 40 
SQU H71  1H7  H 0 1 N N N 30.896 33.023 2.993  -0.625 -1.071 -8.017  H71  SQU 41 
SQU H72  2H7  H 0 1 N N N 29.502 32.192 2.345  -1.118 0.638  -8.021  H72  SQU 42 
SQU H91  1H9  H 0 1 N N N 28.673 31.757 4.151  0.921  1.228  -6.739  H91  SQU 43 
SQU H92  2H9  H 0 1 N N N 30.197 31.402 4.948  1.413  -0.482 -6.736  H92  SQU 44 
SQU H101 1H10 H 0 0 N N N 30.383 34.061 5.139  -0.663 -1.077 -5.519  H101 SQU 45 
SQU H102 2H10 H 0 0 N N N 28.706 34.042 4.809  -1.156 0.633  -5.523  H102 SQU 46 
SQU H111 1H11 H 0 0 N N N 28.184 32.644 6.798  0.883  1.222  -4.241  H111 SQU 47 
SQU H112 2H11 H 0 0 N N N 29.817 32.164 7.008  1.375  -0.487 -4.238  H112 SQU 48 
SQU H12  H12  H 0 1 N N N 28.310 34.232 7.755  -0.701 -1.083 -3.021  H12  SQU 49 
SQU H131 1H13 H 0 0 N N N 30.181 36.309 7.903  -1.179 1.931  -3.021  H131 SQU 50 
SQU H132 2H13 H 0 0 N N N 30.998 35.256 6.662  -2.128 0.730  -3.929  H132 SQU 51 
SQU H133 3H13 H 0 0 N N N 29.427 35.851 6.310  -2.155 0.726  -2.149  H133 SQU 52 
SQU H141 1H14 H 0 0 N N N 30.578 34.227 9.271  0.845  1.217  -1.743  H141 SQU 53 
SQU H142 2H14 H 0 0 N N N 28.960 34.908 9.453  1.337  -0.493 -1.739  H142 SQU 54 
SQU H151 1H15 H 0 0 N N N 29.456 33.122 10.989 -0.739 -1.088 -0.523  H151 SQU 55 
SQU H152 2H15 H 0 0 N N N 28.020 32.871 10.081 -1.232 0.621  -0.526  H152 SQU 56 
SQU H161 1H16 H 0 0 N N N 30.487 31.545 8.863  0.807  1.211  0.754   H161 SQU 57 
SQU H162 2H16 H 0 0 N N N 30.114 30.982 10.426 1.299  -0.499 0.758   H162 SQU 58 
SQU H171 1H17 H 0 0 N N N 27.784 30.440 9.801  -0.777 -1.094 1.974   H171 SQU 59 
SQU H172 2H17 H 0 0 N N N 27.966 31.230 8.251  -1.269 0.616  1.971   H172 SQU 60 
SQU H181 1H18 H 0 0 N N N 28.575 29.574 7.291  0.769  1.205  3.253   H181 SQU 61 
SQU H182 2H18 H 0 0 N N N 29.754 29.128 8.502  1.261  -0.504 3.256   H182 SQU 62 
SQU H201 1H20 H 0 0 N N N 28.563 27.277 8.938  -0.815 -1.100 4.473   H201 SQU 63 
SQU H202 2H20 H 0 0 N N N 27.345 28.211 9.663  -1.307 0.610  4.469   H202 SQU 64 
SQU H211 1H21 H 0 0 N N N 25.934 28.268 7.667  0.731  1.199  5.751   H211 SQU 65 
SQU H212 2H21 H 0 0 N N N 27.242 28.211 6.581  1.223  -0.510 5.754   H212 SQU 66 
SQU H221 1H22 H 0 0 N N N 25.626 26.090 7.323  -0.853 -1.105 6.971   H221 SQU 67 
SQU H222 2H22 H 0 0 N N N 27.095 25.999 6.373  -1.345 0.604  6.967   H222 SQU 68 
SQU H231 1H23 H 0 0 N N N 26.849 24.327 7.745  0.693  1.194  8.249   H231 SQU 69 
SQU H232 2H23 H 0 0 N N N 28.293 25.273 8.052  1.185  -0.516 8.252   H232 SQU 70 
SQU H251 1H25 H 0 0 N N N 26.397 26.003 10.108 -0.891 -1.111 9.469   H251 SQU 71 
SQU H252 2H25 H 0 0 N N N 26.240 24.315 9.913  -1.383 0.598  9.465   H252 SQU 72 
SQU H261 1H26 H 0 0 N N N 28.246 23.929 11.035 0.655  1.188  10.747  H261 SQU 73 
SQU H262 2H26 H 0 0 N N N 29.134 24.758 9.836  1.147  -0.522 10.751  H262 SQU 74 
SQU H271 1H27 H 0 0 N N N 29.340 26.679 11.027 -0.929 -1.117 11.967  H271 SQU 75 
SQU H272 2H27 H 0 0 N N N 27.670 26.674 11.551 -1.421 0.593  11.964  H272 SQU 76 
SQU H28  H28  H 0 1 N N N 27.955 26.066 13.197 0.617  1.182  13.245  H28  SQU 77 
SQU H291 1H29 H 0 0 N N N 30.197 26.863 14.450 -0.017 0.078  15.373  H291 SQU 78 
SQU H292 2H29 H 0 0 N N N 30.757 27.125 12.740 -1.459 0.587  14.462  H292 SQU 79 
SQU H293 3H29 H 0 0 N N N 29.357 27.966 13.274 -0.967 -1.123 14.465  H293 SQU 80 
SQU H301 1H30 H 0 0 N N N 29.590 24.386 14.451 1.094  -1.832 13.246  H301 SQU 81 
SQU H302 2H30 H 0 0 N N N 28.348 23.877 13.245 2.071  -0.626 12.373  H302 SQU 82 
SQU H303 3H30 H 0 0 N N N 29.999 23.989 12.739 2.044  -0.630 14.153  H303 SQU 83 
# 
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 
SQU C1  C2   SING N N 1  
SQU C1  H11  SING N N 2  
SQU C1  H12A SING N N 3  
SQU C1  H13  SING N N 4  
SQU C2  C3   SING N N 5  
SQU C2  C4   SING N N 6  
SQU C2  H2   SING N N 7  
SQU C3  H31  SING N N 8  
SQU C3  H32  SING N N 9  
SQU C3  H33  SING N N 10 
SQU C4  C5   SING N N 11 
SQU C4  H41  SING N N 12 
SQU C4  H42  SING N N 13 
SQU C5  C6   SING N N 14 
SQU C5  H51  SING N N 15 
SQU C5  H52  SING N N 16 
SQU C6  C7   SING N N 17 
SQU C6  H61  SING N N 18 
SQU C6  H62  SING N N 19 
SQU C7  C9   SING N N 20 
SQU C7  H71  SING N N 21 
SQU C7  H72  SING N N 22 
SQU C9  C10  SING N N 23 
SQU C9  H91  SING N N 24 
SQU C9  H92  SING N N 25 
SQU C10 C11  SING N N 26 
SQU C10 H101 SING N N 27 
SQU C10 H102 SING N N 28 
SQU C11 C12  SING N N 29 
SQU C11 H111 SING N N 30 
SQU C11 H112 SING N N 31 
SQU C12 C13  SING N N 32 
SQU C12 C14  SING N N 33 
SQU C12 H12  SING N N 34 
SQU C13 H131 SING N N 35 
SQU C13 H132 SING N N 36 
SQU C13 H133 SING N N 37 
SQU C14 C15  SING N N 38 
SQU C14 H141 SING N N 39 
SQU C14 H142 SING N N 40 
SQU C15 C16  SING N N 41 
SQU C15 H151 SING N N 42 
SQU C15 H152 SING N N 43 
SQU C16 C17  SING N N 44 
SQU C16 H161 SING N N 45 
SQU C16 H162 SING N N 46 
SQU C17 C18  SING N N 47 
SQU C17 H171 SING N N 48 
SQU C17 H172 SING N N 49 
SQU C18 C20  SING N N 50 
SQU C18 H181 SING N N 51 
SQU C18 H182 SING N N 52 
SQU C20 C21  SING N N 53 
SQU C20 H201 SING N N 54 
SQU C20 H202 SING N N 55 
SQU C21 C22  SING N N 56 
SQU C21 H211 SING N N 57 
SQU C21 H212 SING N N 58 
SQU C22 C23  SING N N 59 
SQU C22 H221 SING N N 60 
SQU C22 H222 SING N N 61 
SQU C23 C25  SING N N 62 
SQU C23 H231 SING N N 63 
SQU C23 H232 SING N N 64 
SQU C25 C26  SING N N 65 
SQU C25 H251 SING N N 66 
SQU C25 H252 SING N N 67 
SQU C26 C27  SING N N 68 
SQU C26 H261 SING N N 69 
SQU C26 H262 SING N N 70 
SQU C27 C28  SING N N 71 
SQU C27 H271 SING N N 72 
SQU C27 H272 SING N N 73 
SQU C28 C29  SING N N 74 
SQU C28 C30  SING N N 75 
SQU C28 H28  SING N N 76 
SQU C29 H291 SING N N 77 
SQU C29 H292 SING N N 78 
SQU C29 H293 SING N N 79 
SQU C30 H301 SING N N 80 
SQU C30 H302 SING N N 81 
SQU C30 H303 SING N N 82 
# 
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 
SQU SMILES           ACDLabs              10.04 C(CCCCCCCC(C)CCCCCCCCCCCCC(C)C)(C)C                                                                                     
SQU InChI            InChI                1.02b InChI=1/C27H56/c1-25(2)21-17-13-10-8-6-7-9-11-15-19-23-27(5)24-20-16-12-14-18-22-26(3)4/h25-27H,6-24H2,1-5H3/t27-/m1/s1 
SQU InChIKey         InChI                1.02b ZADHKSJXSZBQFB-HHHXNRCGBJ                                                                                               
SQU SMILES_CANONICAL CACTVS               3.341 CC(C)CCCCCCCCCCCCC(C)CCCCCCCC(C)C                                                                                       
SQU SMILES           CACTVS               3.341 CC(C)CCCCCCCCCCCCC(C)CCCCCCCC(C)C                                                                                       
SQU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCCCCCCCCCCC[C@@H](C)CCCCCCCC(C)C                                                                                  
SQU SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCCCCCCCCCCCC(C)CCCCCCCC(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 
SQU "SYSTEMATIC NAME" ACDLabs              10.04 (10R)-2,10,23-trimethyltetracosane 
SQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (10R)-2,10,23-trimethyltetracosane 
# 
