data_THT
#

_chem_comp.id                                   THT
_chem_comp.name                                 "TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H39 N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        C16-FATTY-ACYL-SUBSTRATE-MIMIC
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-19
_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                       357.594
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    THT
_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       1BVR
_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
THT  C1    C1    C  0  1  N  N  N  58.565  11.191  51.864   1.880   0.000  -11.769  C1    THT   1  
THT  C2    C2    C  0  1  N  N  N  57.160  11.711  52.220   0.704   0.000  -10.827  C2    THT   2  
THT  O2    O2    O  0  1  N  N  N  57.039  12.827  52.769  -0.425   0.000  -11.267  O2    THT   3  
THT  N3    N3    N  0  1  N  N  N  56.090  10.930  51.912   0.908   0.000   -9.494  N3    THT   4  
THT  C4    C4    C  0  1  N  N  N  55.073  10.525  52.880  -0.235   0.000   -8.578  C4    THT   5  
THT  C5    C5    C  0  1  N  N  N  55.430  10.825  54.337   0.268   0.000   -7.134  C5    THT   6  
THT  S6    S6    S  0  1  N  N  N  55.718   9.295  55.195  -1.144   0.000   -6.002  S6    THT   7  
THT  C7    C7    C  0  1  N  N  N  54.187   8.724  56.043  -0.322   0.000   -4.500  C7    THT   8  
THT  O7    O7    O  0  1  N  N  N  53.067   9.147  55.676   0.890   0.000   -4.473  O7    THT   9  
THT  C8    C8    C  0  1  N  N  N  54.278   7.713  57.202  -1.105   0.000   -3.213  C8    THT  10  
THT  C9    C9    C  0  1  N  N  N  53.134   7.247  57.836  -0.137   0.000   -2.028  C9    THT  11  
THT  C10   C10   C  0  1  N  N  N  53.261   6.291  59.001  -0.932   0.000   -0.720  C10   THT  12  
THT  C11   C11   C  0  1  N  N  N  52.696   7.016  60.217   0.034   0.000    0.464  C11   THT  13  
THT  C12   C12   C  0  1  N  N  N  53.684   7.089  61.357  -0.760   0.000    1.771  C12   THT  14  
THT  C13   C13   C  0  1  N  N  N  53.302   8.290  62.201   0.207   0.000    2.957  C13   THT  15  
THT  C14   C14   C  0  1  N  N  N  54.549   8.871  62.838  -0.587   0.000    4.264  C14   THT  16  
THT  C15   C15   C  0  1  N  N  N  55.490   9.426  61.759   0.379   0.000    5.449  C15   THT  17  
THT  C16   C16   C  0  1  N  N  N  55.355  10.928  61.659  -0.415   0.000    6.756  C16   THT  18  
THT  C17   C17   C  0  1  N  N  N  55.648  11.397  60.246   0.552   0.000    7.942  C17   THT  19  
THT  C18   C18   C  0  1  N  N  N  56.952  10.812  59.780  -0.242   0.000    9.249  C18   THT  20  
THT  C19   C19   C  0  1  N  N  N  58.036  11.854  59.933   0.724   0.000   10.434  C19   THT  21  
THT  C20   C20   C  0  1  N  N  N  57.919  12.907  58.854  -0.070   0.000   11.741  C20   THT  22  
THT  C21   C21   C  0  1  N  N  N  58.743  12.467  57.651   0.897   0.000   12.927  C21   THT  23  
THT  C22   C22   C  0  1  N  N  N  59.898  13.425  57.447   0.102   0.000   14.234  C22   THT  24  
THT  HC11  1HC1  H  0  0  N  N  N  58.673  10.195  51.374   2.485  -0.890  -11.595  HC11  THT  25  
THT  HC12  2HC1  H  0  0  N  N  N  59.078  11.955  51.235   1.521   0.000  -12.798  HC12  THT  26  
THT  HC13  3HC1  H  0  0  N  N  N  59.193  11.205  52.784   2.485   0.889  -11.595  HC13  THT  27  
THT  HN31  1HN3  H  0  0  N  N  N  56.049  10.641  50.934   1.811   0.000   -9.142  HN31  THT  28  
THT  HC41  1HC4  H  0  0  N  N  N  54.087  10.977  52.620  -0.840  -0.890   -8.752  HC41  THT  29  
THT  HC42  2HC4  H  0  0  N  N  N  54.826   9.444  52.755  -0.840   0.890   -8.752  HC42  THT  30  
THT  HC51  1HC5  H  0  0  N  N  N  56.290  11.528  54.425   0.873   0.890   -6.960  HC51  THT  31  
THT  HC52  2HC5  H  0  0  N  N  N  54.659  11.454  54.840   0.873  -0.890   -6.960  HC52  THT  32  
THT  HC81  1HC8  H  0  0  N  N  N  54.860   6.831  56.847  -1.733  -0.890   -3.169  HC81  THT  33  
THT  HC82  2HC8  H  0  0  N  N  N  54.956   8.137  57.979  -1.733   0.890   -3.169  HC82  THT  34  
THT  HC91  1HC9  H  0  0  N  N  N  52.526   8.123  58.160   0.490   0.890   -2.071  HC91  THT  35  
THT  HC92  2HC9  H  0  0  N  N  N  52.466   6.786  57.070   0.489  -0.890   -2.071  HC92  THT  36  
THT  H101  1H10  H  0  0  N  N  N  52.782   5.301  58.814  -1.560  -0.890   -0.677  H101  THT  37  
THT  H102  2H10  H  0  0  N  N  N  54.299   5.915  59.153  -1.560   0.890   -0.677  H102  THT  38  
THT  H111  1H11  H  0  0  N  N  N  52.324   8.030  59.942   0.662   0.890    0.421  H111  THT  39  
THT  H112  2H11  H  0  0  N  N  N  51.735   6.556  60.547   0.662  -0.890    0.421  H112  THT  40  
THT  H121  1H12  H  0  0  N  N  N  53.745   6.143  61.944  -1.388  -0.890    1.815  H121  THT  41  
THT  H122  2H12  H  0  0  N  N  N  54.745   7.113  61.015  -1.388   0.890    1.815  H122  THT  42  
THT  H131  1H13  H  0  0  N  N  N  52.730   9.050  61.619   0.834   0.890    2.913  H131  THT  43  
THT  H132  2H13  H  0  0  N  N  N  52.517   8.044  62.954   0.834  -0.890    2.913  H132  THT  44  
THT  H141  1H14  H  0  0  N  N  N  54.303   9.637  63.609  -1.215  -0.890    4.307  H141  THT  45  
THT  H142  2H14  H  0  0  N  N  N  55.062   8.132  63.497  -1.215   0.890    4.307  H142  THT  46  
THT  H151  1H15  H  0  0  N  N  N  56.546   9.115  61.931   1.007   0.890    5.406  H151  THT  47  
THT  H152  2H15  H  0  0  N  N  N  55.329   8.929  60.773   1.007  -0.890    5.406  H152  THT  48  
THT  H161  1H16  H  0  0  N  N  N  54.357  11.278  62.013  -1.043  -0.890    6.800  H161  THT  49  
THT  H162  2H16  H  0  0  N  N  N  55.991  11.451  62.409  -1.043   0.890    6.800  H162  THT  50  
THT  H171  1H17  H  0  0  N  N  N  54.810  11.169  59.545   1.179   0.890    7.898  H171  THT  51  
THT  H172  2H17  H  0  0  N  N  N  55.631  12.508  60.160   1.179  -0.890    7.898  H172  THT  52  
THT  H181  1H18  H  0  0  N  N  N  57.201   9.858  60.301  -0.870  -0.890    9.292  H181  THT  53  
THT  H182  2H18  H  0  0  N  N  N  56.891  10.409  58.741  -0.870   0.890    9.292  H182  THT  54  
THT  H191  1H19  H  0  0  N  N  N  58.035  12.304  60.952   1.352   0.890   10.391  H191  THT  55  
THT  H192  2H19  H  0  0  N  N  N  59.051  11.394  59.954   1.352  -0.890   10.391  H192  THT  56  
THT  H201  1H20  H  0  0  N  N  N  56.859  13.128  58.587  -0.698  -0.890   11.785  H201  THT  57  
THT  H202  2H20  H  0  0  N  N  N  58.202  13.922  59.216  -0.698   0.890   11.785  H202  THT  58  
THT  H211  1H21  H  0  0  N  N  N  59.084  11.409  57.739   1.524   0.890   12.883  H211  THT  59  
THT  H212  2H21  H  0  0  N  N  N  58.120  12.357  56.732   1.524  -0.890   12.883  H212  THT  60  
THT  H221  1H22  H  0  0  N  N  N  60.501  13.102  56.566   0.791   0.000   15.078  H221  THT  61  
THT  H222  2H22  H  0  0  N  N  N  59.556  14.482  57.358  -0.525   0.890   14.277  H222  THT  62  
THT  H223  3H22  H  0  0  N  N  N  60.520  13.534  58.365  -0.525  -0.890   14.277  H223  THT  63  
#   #
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
THT  C1   C2    SING  N  N   1  
THT  C1   HC11  SING  N  N   2  
THT  C1   HC12  SING  N  N   3  
THT  C1   HC13  SING  N  N   4  
THT  C2   O2    DOUB  N  N   5  
THT  C2   N3    SING  N  N   6  
THT  N3   C4    SING  N  N   7  
THT  N3   HN31  SING  N  N   8  
THT  C4   C5    SING  N  N   9  
THT  C4   HC41  SING  N  N  10  
THT  C4   HC42  SING  N  N  11  
THT  C5   S6    SING  N  N  12  
THT  C5   HC51  SING  N  N  13  
THT  C5   HC52  SING  N  N  14  
THT  S6   C7    SING  N  N  15  
THT  C7   O7    DOUB  N  N  16  
THT  C7   C8    SING  N  N  17  
THT  C8   C9    SING  N  N  18  
THT  C8   HC81  SING  N  N  19  
THT  C8   HC82  SING  N  N  20  
THT  C9   C10   SING  N  N  21  
THT  C9   HC91  SING  N  N  22  
THT  C9   HC92  SING  N  N  23  
THT  C10  C11   SING  N  N  24  
THT  C10  H101  SING  N  N  25  
THT  C10  H102  SING  N  N  26  
THT  C11  C12   SING  N  N  27  
THT  C11  H111  SING  N  N  28  
THT  C11  H112  SING  N  N  29  
THT  C12  C13   SING  N  N  30  
THT  C12  H121  SING  N  N  31  
THT  C12  H122  SING  N  N  32  
THT  C13  C14   SING  N  N  33  
THT  C13  H131  SING  N  N  34  
THT  C13  H132  SING  N  N  35  
THT  C14  C15   SING  N  N  36  
THT  C14  H141  SING  N  N  37  
THT  C14  H142  SING  N  N  38  
THT  C15  C16   SING  N  N  39  
THT  C15  H151  SING  N  N  40  
THT  C15  H152  SING  N  N  41  
THT  C16  C17   SING  N  N  42  
THT  C16  H161  SING  N  N  43  
THT  C16  H162  SING  N  N  44  
THT  C17  C18   SING  N  N  45  
THT  C17  H171  SING  N  N  46  
THT  C17  H172  SING  N  N  47  
THT  C18  C19   SING  N  N  48  
THT  C18  H181  SING  N  N  49  
THT  C18  H182  SING  N  N  50  
THT  C19  C20   SING  N  N  51  
THT  C19  H191  SING  N  N  52  
THT  C19  H192  SING  N  N  53  
THT  C20  C21   SING  N  N  54  
THT  C20  H201  SING  N  N  55  
THT  C20  H202  SING  N  N  56  
THT  C21  C22   SING  N  N  57  
THT  C21  H211  SING  N  N  58  
THT  C21  H212  SING  N  N  59  
THT  C22  H221  SING  N  N  60  
THT  C22  H222  SING  N  N  61  
THT  C22  H223  SING  N  N  62  
#   #
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
THT  SMILES            ACDLabs               10.04  "O=C(SCCNC(=O)C)CCCCCCCCCCCCCCC"  
THT  SMILES_CANONICAL  CACTVS                3.341  "CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O"  
THT  SMILES            CACTVS                3.341  "CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O"  
THT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C"  
THT  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C"  
THT  InChI             InChI                 1.03   "InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)"  
THT  InChIKey          InChI                 1.03   GDVZALUOXPTSHD-UHFFFAOYSA-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
THT  "SYSTEMATIC NAME"  ACDLabs               10.04  "S-[2-(acetylamino)ethyl] hexadecanethioate"  
THT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "S-(2-acetamidoethyl) hexadecanethioate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
THT  "Create component"   1999-07-19  EBI   
THT  "Modify descriptor"  2011-06-04  RCSB  
THT  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     THT
_pdbx_chem_comp_synonyms.name        C16-FATTY-ACYL-SUBSTRATE-MIMIC
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
