data_VD8
#

_chem_comp.id                                   VD8
_chem_comp.name                                 "3,5-di~{tert}-butylbenzenesulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H23 N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-17
_chem_comp.pdbx_modified_date                   2020-10-09
_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                       269.403
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VD8
_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       6T5P
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
VD8  O10  O1   O  0  1  N  N  N  24.598  1.749  10.051   3.220  -1.252   0.656  O10  VD8   1  
VD8  S7   S1   S  0  1  N  N  N  23.562  2.860  10.441   2.832  -0.001   0.105  S7   VD8   2  
VD8  O9   O2   O  0  1  N  N  N  23.019  3.446   9.126   3.220   1.248   0.662  O9   VD8   3  
VD8  N8   N1   N  0  1  N  N  N  22.349  2.151  11.367   3.361   0.002  -1.464  N8   VD8   4  
VD8  C6   C1   C  0  1  Y  N  N  24.294  4.097  11.528   1.071  -0.000   0.062  C6   VD8   5  
VD8  C2   C2   C  0  1  Y  N  N  25.330  4.819  11.069   0.380   1.197   0.042  C2   VD8   6  
VD8  C5   C3   C  0  1  Y  N  N  23.839  4.122  12.831   0.379  -1.197   0.043  C5   VD8   7  
VD8  C4   C4   C  0  1  Y  N  N  24.543  5.045  13.707  -1.003  -1.197   0.009  C4   VD8   8  
VD8  C11  C5   C  0  1  N  N  N  24.172  5.203  15.183  -1.756  -2.502  -0.012  C11  VD8   9  
VD8  C14  C6   C  0  1  N  N  N  23.577  6.583  15.454  -0.762  -3.665   0.009  C14  VD8  10  
VD8  C13  C7   C  0  1  N  N  N  23.126  4.205  15.527  -2.666  -2.586   1.215  C13  VD8  11  
VD8  C12  C8   C  0  1  N  N  N  25.389  4.940  16.147  -2.605  -2.579  -1.283  C12  VD8  12  
VD8  C3   C9   C  0  1  Y  N  N  25.593  5.848  13.173  -1.693   0.000  -0.004  C3   VD8  13  
VD8  C1   C10  C  0  1  Y  N  N  25.988  5.791  11.809  -1.002   1.197   0.009  C1   VD8  14  
VD8  C15  C11  C  0  1  N  N  N  27.111  6.678  11.207  -1.755   2.503  -0.013  C15  VD8  15  
VD8  C18  C12  C  0  1  N  N  N  28.075  5.981  10.282  -2.665   2.587   1.215  C18  VD8  16  
VD8  C17  C13  C  0  1  N  N  N  27.839  7.551  12.248  -0.761   3.665   0.009  C17  VD8  17  
VD8  C16  C14  C  0  1  N  N  N  26.558  7.729  10.232  -2.604   2.581  -1.283  C16  VD8  18  
VD8  H1   H1   H  0  1  N  N  N  22.743  1.784  12.210   2.719   0.004  -2.192  H1   VD8  19  
VD8  H2   H2   H  0  1  N  N  N  21.658  2.838  11.594   4.311   0.003  -1.656  H2   VD8  20  
VD8  H3   H3   H  0  1  N  N  N  25.672  4.631  10.062   0.920   2.132   0.053  H3   VD8  21  
VD8  H4   H4   H  0  1  N  N  N  23.023  3.503  13.174   0.919  -2.133   0.054  H4   VD8  22  
VD8  H5   H5   H  0  1  N  N  N  23.320  6.669  16.520  -0.158  -3.610   0.914  H5   VD8  23  
VD8  H6   H6   H  0  1  N  N  N  24.312  7.357  15.191  -1.307  -4.609  -0.007  H6   VD8  24  
VD8  H7   H7   H  0  1  N  N  N  22.670  6.717  14.846  -0.114  -3.605  -0.865  H7   VD8  25  
VD8  H8   H8   H  0  1  N  N  N  22.852  4.311  16.587  -3.374  -1.757   1.200  H8   VD8  26  
VD8  H9   H9   H  0  1  N  N  N  22.238  4.374  14.900  -3.211  -3.530   1.199  H9   VD8  27  
VD8  H10  H10  H  0  1  N  N  N  23.514  3.191  15.348  -2.061  -2.531   2.120  H10  VD8  28  
VD8  H11  H11  H  0  1  N  N  N  25.065  5.067  17.190  -1.957  -2.520  -2.157  H11  VD8  29  
VD8  H12  H12  H  0  1  N  N  N  25.758  3.914  16.000  -3.150  -3.523  -1.298  H12  VD8  30  
VD8  H13  H13  H  0  1  N  N  N  26.195  5.655  15.924  -3.313  -1.751  -1.298  H13  VD8  31  
VD8  H14  H14  H  0  1  N  N  N  26.110  6.529  13.833  -2.773   0.001  -0.030  H14  VD8  32  
VD8  H15  H15  H  0  1  N  N  N  28.582  5.169  10.824  -2.060   2.531   2.120  H15  VD8  33  
VD8  H16  H16  H  0  1  N  N  N  27.525  5.562   9.427  -3.209   3.531   1.199  H16  VD8  34  
VD8  H17  H17  H  0  1  N  N  N  28.822  6.703   9.920  -3.373   1.758   1.199  H17  VD8  35  
VD8  H18  H18  H  0  1  N  N  N  28.288  6.907  13.018  -0.112   3.605  -0.865  H18  VD8  36  
VD8  H19  H19  H  0  1  N  N  N  28.629  8.133  11.750  -1.305   4.609  -0.006  H19  VD8  37  
VD8  H20  H20  H  0  1  N  N  N  27.119  8.237  12.719  -0.156   3.609   0.914  H20  VD8  38  
VD8  H21  H21  H  0  1  N  N  N  25.814  8.353  10.748  -3.312   1.753  -1.298  H21  VD8  39  
VD8  H22  H22  H  0  1  N  N  N  27.381  8.363   9.871  -3.148   3.525  -1.298  H22  VD8  40  
VD8  H23  H23  H  0  1  N  N  N  26.084  7.223   9.378  -1.956   2.521  -2.157  H23  VD8  41  
#   #
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
VD8  O9   S7   DOUB  N  N   1  
VD8  O10  S7   DOUB  N  N   2  
VD8  C16  C15  SING  N  N   3  
VD8  C18  C15  SING  N  N   4  
VD8  S7   N8   SING  N  N   5  
VD8  S7   C6   SING  N  N   6  
VD8  C2   C6   DOUB  Y  N   7  
VD8  C2   C1   SING  Y  N   8  
VD8  C15  C1   SING  N  N   9  
VD8  C15  C17  SING  N  N  10  
VD8  C6   C5   SING  Y  N  11  
VD8  C1   C3   DOUB  Y  N  12  
VD8  C5   C4   DOUB  Y  N  13  
VD8  C3   C4   SING  Y  N  14  
VD8  C4   C11  SING  N  N  15  
VD8  C11  C14  SING  N  N  16  
VD8  C11  C13  SING  N  N  17  
VD8  C11  C12  SING  N  N  18  
VD8  N8   H1   SING  N  N  19  
VD8  N8   H2   SING  N  N  20  
VD8  C2   H3   SING  N  N  21  
VD8  C5   H4   SING  N  N  22  
VD8  C14  H5   SING  N  N  23  
VD8  C14  H6   SING  N  N  24  
VD8  C14  H7   SING  N  N  25  
VD8  C13  H8   SING  N  N  26  
VD8  C13  H9   SING  N  N  27  
VD8  C13  H10  SING  N  N  28  
VD8  C12  H11  SING  N  N  29  
VD8  C12  H12  SING  N  N  30  
VD8  C12  H13  SING  N  N  31  
VD8  C3   H14  SING  N  N  32  
VD8  C18  H15  SING  N  N  33  
VD8  C18  H16  SING  N  N  34  
VD8  C18  H17  SING  N  N  35  
VD8  C17  H18  SING  N  N  36  
VD8  C17  H19  SING  N  N  37  
VD8  C17  H20  SING  N  N  38  
VD8  C16  H21  SING  N  N  39  
VD8  C16  H22  SING  N  N  40  
VD8  C16  H23  SING  N  N  41  
#   #
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
VD8  InChI             InChI                 1.03   "InChI=1S/C14H23NO2S/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)18(15,16)17/h7-9H,1-6H3,(H2,15,16,17)"  
VD8  InChIKey          InChI                 1.03   JHNRXWPREULLAE-UHFFFAOYSA-N  
VD8  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)c1cc(cc(c1)[S](N)(=O)=O)C(C)(C)C"  
VD8  SMILES            CACTVS                3.385  "CC(C)(C)c1cc(cc(c1)[S](N)(=O)=O)C(C)(C)C"  
VD8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1cc(cc(c1)S(=O)(=O)N)C(C)(C)C"  
VD8  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1cc(cc(c1)S(=O)(=O)N)C(C)(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          VD8
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "3,5-di~{tert}-butylbenzenesulfonamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VD8  "Create component"  2019-10-17  PDBE  
VD8  "Initial release"   2020-10-14  RCSB  
##
