data_T5F
#

_chem_comp.id                                   T5F
_chem_comp.name                                 "(2~{S})-2-[[(2~{S})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H44 N4 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        tafCPB
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-09-28
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       512.706
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T5F
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       5LYL
_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
T5F  C1   C1   C  0  1  N  N  N  65.661  42.021  41.047  -4.164  -0.845   1.264  C1   T5F   1  
T5F  C2   C2   C  0  1  N  N  N  57.814  37.316  48.963   8.126  -0.718   0.517  C2   T5F   2  
T5F  C3   C3   C  0  1  N  N  N  59.327  37.502  48.737   6.832  -1.289   1.102  C3   T5F   3  
T5F  C7   C4   C  0  1  N  N  N  60.786  37.954  44.655   1.911  -1.660   0.455  C7   T5F   4  
T5F  C8   C5   C  0  1  N  N  N  63.308  41.074  40.961  -3.866  -0.993  -1.213  C8   T5F   5  
T5F  C9   C6   C  0  1  N  N  N  62.397  43.414  40.549  -4.278  -3.455  -1.115  C9   T5F   6  
T5F  C10  C7   C  0  1  N  N  N  62.920  42.119  39.869  -4.937  -2.084  -1.276  C10  T5F   7  
T5F  C11  C8   C  0  1  N  N  N  64.741  44.334  40.625  -4.575  -3.308   1.361  C11  T5F   8  
T5F  C12  C9   C  0  1  N  N  N  65.269  43.049  39.939  -5.234  -1.936   1.200  C12  T5F   9  
T5F  C13  C10  C  0  1  N  N  N  64.168  42.434  39.019  -5.951  -1.870  -0.150  C13  T5F  10  
T5F  C14  C11  C  0  1  N  N  S  65.589  38.863  44.218  -0.116   1.121  -0.692  C14  T5F  11  
T5F  C15  C12  C  0  1  N  N  N  65.386  39.565  42.863  -1.122  -0.001  -0.701  C15  T5F  12  
T5F  C19  C13  C  0  1  N  N  N  63.874  42.960  42.559  -2.491  -2.430   0.299  C19  T5F  13  
T5F  C21  C14  C  0  1  N  N  N  67.056  39.050  44.682  -0.802   2.426  -1.100  C21  T5F  14  
T5F  C22  C15  C  0  1  N  N  N  67.466  40.550  44.810  -1.805   2.834  -0.019  C22  T5F  15  
T5F  C24  C16  C  0  1  N  N  N  67.339  42.581  46.370  -2.057   3.607   2.343  C24  T5F  16  
T5F  C27  C17  C  0  1  N  N  N  63.496  44.005  41.472  -3.561  -3.521   0.235  C27  T5F  17  
T5F  C18  C18  C  0  1  N  N  N  64.406  41.672  41.882  -3.150  -1.059   0.138  C18  T5F  18  
T5F  N17  N1   N  0  1  N  N  N  64.743  40.719  42.975  -2.125  -0.014   0.199  N17  T5F  19  
T5F  O16  O1   O  0  1  N  N  N  65.801  39.073  41.810  -1.030  -0.891  -1.520  O16  T5F  20  
T5F  C23  C19  C  0  1  N  N  N  66.851  41.135  46.105  -1.054   3.199   1.263  C23  T5F  21  
T5F  C25  C20  C  0  1  N  N  N  68.886  42.650  46.409  -2.861   4.816   1.862  C25  T5F  22  
T5F  C28  C21  C  0  1  N  N  N  69.523  42.075  45.123  -3.613   4.451   0.580  C28  T5F  23  
T5F  C29  C22  C  0  1  N  N  N  69.010  40.632  44.844  -2.610   4.043  -0.500  C29  T5F  24  
T5F  N13  N2   N  0  1  N  N  N  65.367  37.424  44.107   0.961   0.819  -1.638  N13  T5F  25  
T5F  S1   S1   S  0  1  N  N  N  63.824  36.878  44.251   2.511   1.301  -1.310  S1   T5F  26  
T5F  O12  O2   O  0  1  N  N  N  63.054  37.263  43.031   3.310   0.852  -2.396  O12  T5F  27  
T5F  O1   O3   O  0  1  N  N  N  63.965  35.395  44.375   2.432   2.664  -0.915  O1   T5F  28  
T5F  N10  N3   N  0  1  N  N  N  63.119  37.543  45.548   3.016   0.457   0.022  N10  T5F  29  
T5F  C6   C23  C  0  1  N  N  S  61.677  37.206  45.681   3.169  -0.998  -0.048  C6   T5F  30  
T5F  O8   O4   O  0  1  N  N  N  59.950  37.256  44.045   0.983  -0.985   0.833  O8   T5F  31  
T5F  O9   O5   O  0  1  N  N  N  60.959  39.187  44.487   1.823  -2.999   0.483  O9   T5F  32  
T5F  C5   C24  C  0  1  N  N  N  61.234  37.533  47.099   4.353  -1.429   0.819  C5   T5F  33  
T5F  C4   C25  C  0  1  N  N  N  59.728  37.272  47.285   5.647  -0.859   0.235  C4   T5F  34  
T5F  N1   N4   N  0  1  N  N  N  57.248  36.220  48.131   9.263  -1.132   1.350  N1   T5F  35  
T5F  H1   H1   H  0  1  N  N  N  66.057  41.108  40.579  -4.633   0.132   1.149  H1   T5F  36  
T5F  H2   H2   H  0  1  N  N  N  66.428  42.460  41.702  -3.654  -0.892   2.226  H2   T5F  37  
T5F  H3   H3   H  0  1  N  N  N  57.300  38.255  48.708   8.262  -1.093  -0.497  H3   T5F  38  
T5F  H4   H4   H  0  1  N  N  N  57.641  37.080  50.023   8.066   0.370   0.498  H4   T5F  39  
T5F  H5   H5   H  0  1  N  N  N  59.870  36.786  49.371   6.891  -2.378   1.121  H5   T5F  40  
T5F  H6   H6   H  0  1  N  N  N  59.604  38.528  49.022   6.695  -0.915   2.116  H6   T5F  41  
T5F  H7   H7   H  0  1  N  N  N  62.421  40.825  41.562  -3.144  -1.145  -2.015  H7   T5F  42  
T5F  H8   H8   H  0  1  N  N  N  63.691  40.163  40.477  -4.336  -0.016  -1.327  H8   T5F  43  
T5F  H9   H9   H  0  1  N  N  N  62.134  44.151  39.776  -5.040  -4.233  -1.161  H9   T5F  44  
T5F  H10  H10  H  0  1  N  N  N  61.506  43.177  41.148  -3.556  -3.607  -1.917  H10  T5F  45  
T5F  H11  H11  H  0  1  N  N  N  62.132  41.699  39.226  -5.447  -2.037  -2.238  H11  T5F  46  
T5F  H12  H12  H  0  1  N  N  N  65.525  44.748  41.276  -4.065  -3.355   2.323  H12  T5F  47  
T5F  H13  H13  H  0  1  N  N  N  64.474  45.074  39.856  -5.338  -4.085   1.316  H13  T5F  48  
T5F  H14  H14  H  0  1  N  N  N  66.156  43.292  39.335  -5.957  -1.784   2.002  H14  T5F  49  
T5F  H15  H15  H  0  1  N  N  N  64.545  41.508  38.561  -6.420  -0.893  -0.265  H15  T5F  50  
T5F  H16  H16  H  0  1  N  N  N  63.904  43.153  38.229  -6.713  -2.647  -0.196  H16  T5F  51  
T5F  H17  H17  H  0  1  N  N  N  64.911  39.303  44.965   0.300   1.227   0.310  H17  T5F  52  
T5F  H18  H18  H  0  1  N  N  N  64.653  43.378  43.213  -1.981  -2.477   1.261  H18  T5F  53  
T5F  H19  H19  H  0  1  N  N  N  62.984  42.717  43.158  -1.769  -2.582  -0.503  H19  T5F  54  
T5F  H20  H20  H  0  1  N  N  N  67.178  38.568  45.663  -0.053   3.210  -1.215  H20  T5F  55  
T5F  H21  H21  H  0  1  N  N  N  67.720  38.566  43.951  -1.325   2.281  -2.045  H21  T5F  56  
T5F  H22  H22  H  0  1  N  N  N  67.088  41.107  43.940  -2.482   2.003   0.181  H22  T5F  57  
T5F  H23  H23  H  0  1  N  N  N  66.970  43.237  45.568  -2.733   2.777   2.543  H23  T5F  58  
T5F  H24  H24  H  0  1  N  N  N  66.940  42.923  47.336  -1.521   3.868   3.257  H24  T5F  59  
T5F  H25  H25  H  0  1  N  N  N  63.121  44.920  41.954  -3.092  -4.498   0.350  H25  T5F  60  
T5F  H26  H26  H  0  1  N  N  N  64.452  40.978  43.896  -2.168   0.668   0.887  H26  T5F  61  
T5F  H27  H27  H  0  1  N  N  N  65.755  41.141  46.008  -0.480   2.338   1.606  H27  T5F  62  
T5F  H28  H28  H  0  1  N  N  N  67.140  40.500  46.955  -0.377   4.030   1.063  H28  T5F  63  
T5F  H29  H29  H  0  1  N  N  N  69.246  42.072  47.273  -3.576   5.107   2.632  H29  T5F  64  
T5F  H30  H30  H  0  1  N  N  N  69.192  43.701  46.518  -2.184   5.647   1.662  H30  T5F  65  
T5F  H31  H31  H  0  1  N  N  N  70.616  42.051  45.243  -4.290   3.621   0.780  H31  T5F  66  
T5F  H32  H32  H  0  1  N  N  N  69.261  42.721  44.272  -4.186   5.312   0.237  H32  T5F  67  
T5F  H33  H33  H  0  1  N  N  N  69.382  39.966  45.637  -1.933   4.874  -0.700  H33  T5F  68  
T5F  H34  H34  H  0  1  N  N  N  69.403  40.300  43.872  -3.145   3.783  -1.413  H34  T5F  69  
T5F  H35  H35  H  0  1  N  N  N  65.703  37.138  43.210   0.767   0.336  -2.456  H35  T5F  70  
T5F  H36  H36  H  0  1  N  N  N  63.595  37.221  46.366   3.211   0.926   0.848  H36  T5F  71  
T5F  H37  H37  H  0  1  N  N  N  61.549  36.126  45.518   3.347  -1.296  -1.081  H37  T5F  72  
T5F  H38  H38  H  0  1  N  N  N  60.356  39.505  43.825   0.997  -3.378   0.813  H38  T5F  73  
T5F  H39  H39  H  0  1  N  N  N  61.797  36.905  47.805   4.217  -1.055   1.833  H39  T5F  74  
T5F  H40  H40  H  0  1  N  N  N  61.443  38.593  47.305   4.413  -2.518   0.838  H40  T5F  75  
T5F  H41  H41  H  0  1  N  N  N  59.159  37.956  46.639   5.588   0.230   0.215  H41  T5F  76  
T5F  H42  H42  H  0  1  N  N  N  59.503  36.232  47.007   5.784  -1.233  -0.780  H42  T5F  77  
T5F  H43  H43  H  0  1  N  N  N  56.268  36.137  48.311   9.302  -2.137   1.436  H43  T5F  78  
T5F  H44  H44  H  0  1  N  N  N  57.393  36.427  47.164  10.130  -0.767   0.984  H44  T5F  79  
#   #
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
T5F  C13  C10  SING  N  N   1  
T5F  C13  C12  SING  N  N   2  
T5F  C10  C9   SING  N  N   3  
T5F  C10  C8   SING  N  N   4  
T5F  C12  C11  SING  N  N   5  
T5F  C12  C1   SING  N  N   6  
T5F  C9   C27  SING  N  N   7  
T5F  C11  C27  SING  N  N   8  
T5F  C8   C18  SING  N  N   9  
T5F  C1   C18  SING  N  N  10  
T5F  C27  C19  SING  N  N  11  
T5F  O16  C15  DOUB  N  N  12  
T5F  C18  C19  SING  N  N  13  
T5F  C18  N17  SING  N  N  14  
T5F  C15  N17  SING  N  N  15  
T5F  C15  C14  SING  N  N  16  
T5F  O12  S1   DOUB  N  N  17  
T5F  O8   C7   DOUB  N  N  18  
T5F  N13  C14  SING  N  N  19  
T5F  N13  S1   SING  N  N  20  
T5F  C14  C21  SING  N  N  21  
T5F  S1   O1   DOUB  N  N  22  
T5F  S1   N10  SING  N  N  23  
T5F  O9   C7   SING  N  N  24  
T5F  C7   C6   SING  N  N  25  
T5F  C21  C22  SING  N  N  26  
T5F  C22  C29  SING  N  N  27  
T5F  C22  C23  SING  N  N  28  
T5F  C29  C28  SING  N  N  29  
T5F  C28  C25  SING  N  N  30  
T5F  N10  C6   SING  N  N  31  
T5F  C6   C5   SING  N  N  32  
T5F  C23  C24  SING  N  N  33  
T5F  C24  C25  SING  N  N  34  
T5F  C5   C4   SING  N  N  35  
T5F  C4   C3   SING  N  N  36  
T5F  N1   C2   SING  N  N  37  
T5F  C3   C2   SING  N  N  38  
T5F  C1   H1   SING  N  N  39  
T5F  C1   H2   SING  N  N  40  
T5F  C2   H3   SING  N  N  41  
T5F  C2   H4   SING  N  N  42  
T5F  C3   H5   SING  N  N  43  
T5F  C3   H6   SING  N  N  44  
T5F  C8   H7   SING  N  N  45  
T5F  C8   H8   SING  N  N  46  
T5F  C9   H9   SING  N  N  47  
T5F  C9   H10  SING  N  N  48  
T5F  C10  H11  SING  N  N  49  
T5F  C11  H12  SING  N  N  50  
T5F  C11  H13  SING  N  N  51  
T5F  C12  H14  SING  N  N  52  
T5F  C13  H15  SING  N  N  53  
T5F  C13  H16  SING  N  N  54  
T5F  C14  H17  SING  N  N  55  
T5F  C19  H18  SING  N  N  56  
T5F  C19  H19  SING  N  N  57  
T5F  C21  H20  SING  N  N  58  
T5F  C21  H21  SING  N  N  59  
T5F  C22  H22  SING  N  N  60  
T5F  C24  H23  SING  N  N  61  
T5F  C24  H24  SING  N  N  62  
T5F  C27  H25  SING  N  N  63  
T5F  N17  H26  SING  N  N  64  
T5F  C23  H27  SING  N  N  65  
T5F  C23  H28  SING  N  N  66  
T5F  C25  H29  SING  N  N  67  
T5F  C25  H30  SING  N  N  68  
T5F  C28  H31  SING  N  N  69  
T5F  C28  H32  SING  N  N  70  
T5F  C29  H33  SING  N  N  71  
T5F  C29  H34  SING  N  N  72  
T5F  N13  H35  SING  N  N  73  
T5F  N10  H36  SING  N  N  74  
T5F  C6   H37  SING  N  N  75  
T5F  O9   H38  SING  N  N  76  
T5F  C5   H39  SING  N  N  77  
T5F  C5   H40  SING  N  N  78  
T5F  C4   H41  SING  N  N  79  
T5F  C4   H42  SING  N  N  80  
T5F  N1   H43  SING  N  N  81  
T5F  N1   H44  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
T5F  InChI             InChI                 1.03   "InChI=1S/C25H44N4O5S/c26-9-5-4-8-21(24(31)32)28-35(33,34)29-22(13-17-6-2-1-3-7-17)23(30)27-25-14-18-10-19(15-25)12-20(11-18)16-25/h17-22,28-29H,1-16,26H2,(H,27,30)(H,31,32)/t18-,19+,20-,21-,22-,25-/m0/s1"  
T5F  InChIKey          InChI                 1.03   ABGAZACYUFFMDV-KBGBRKOKSA-N  
T5F  SMILES_CANONICAL  CACTVS                3.385  "NCCCC[C@H](N[S](=O)(=O)N[C@@H](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C2)C3)C(O)=O"  
T5F  SMILES            CACTVS                3.385  "NCCCC[CH](N[S](=O)(=O)N[CH](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C2)C3)C(O)=O"  
T5F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1CCC(CC1)C[C@@H](C(=O)NC23CC4CC(C2)CC(C4)C3)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O"  
T5F  SMILES            "OpenEye OEToolkits"  2.0.6  "C1CCC(CC1)CC(C(=O)NC23CC4CC(C2)CC(C4)C3)NS(=O)(=O)NC(CCCCN)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          T5F
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(2~{S})-2-[[(2~{S})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T5F  "Create component"  2016-09-28  EBI   
T5F  "Initial release"   2016-10-26  RCSB  
T5F  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     T5F
_pdbx_chem_comp_synonyms.name        tafCPB
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
