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                   2020-06-17
_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  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"  
SQU  InChI             InChI                 1.03   "InChI=1S/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                 1.03   ZADHKSJXSZBQFB-HHHXNRCGSA-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
SQU  "SYSTEMATIC NAME"  ACDLabs               10.04  "(10R)-2,10,23-trimethyltetracosane"  
SQU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(10R)-2,10,23-trimethyltetracosane"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SQU  "Create component"   1999-09-16  RCSB  
SQU  "Modify descriptor"  2011-06-04  RCSB  
SQU  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SQU
_pdbx_chem_comp_synonyms.name        "LIPID FRAGMENT"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
