data_OQT
#

_chem_comp.id                                   OQT
_chem_comp.name                                 "2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H13 F3 N2 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-30
_chem_comp.pdbx_modified_date                   2021-04-02
_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                       354.347
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OQT
_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       6YH8
_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
OQT  O24  O1   O  0  1  N  N  N  -4.206   0.352  13.857  -2.820  -2.525   0.241  O24  OQT   1  
OQT  S2   S1   S  0  1  N  N  N  -4.422   0.604  15.309  -1.718  -1.924  -0.424  S2   OQT   2  
OQT  O1   O2   O  0  1  N  N  N  -3.136   0.874  16.029  -0.365  -2.256  -0.142  O1   OQT   3  
OQT  N3   N1   N  0  1  N  N  N  -5.203  -0.519  16.018  -1.940  -2.201  -2.042  N3   OQT   4  
OQT  C4   C1   C  0  1  Y  N  N  -5.317   2.110  15.464  -1.867  -0.187  -0.167  C4   OQT   5  
OQT  C12  C2   C  0  1  Y  N  N  -5.433   3.010  14.335  -0.747   0.627  -0.255  C12  OQT   6  
OQT  C10  C3   C  0  1  Y  N  N  -5.937   4.275  14.624  -0.868   1.997  -0.051  C10  OQT   7  
OQT  F11  F1   F  0  1  N  N  N  -6.167   5.164  13.615   0.221   2.792  -0.137  F11  OQT   8  
OQT  C9   C4   C  0  1  Y  N  N  -6.256   4.755  15.852  -2.104   2.546   0.239  C9   OQT   9  
OQT  C7   C5   C  0  1  Y  N  N  -6.124   3.863  16.894  -3.220   1.732   0.327  C7   OQT  10  
OQT  F8   F2   F  0  1  N  N  N  -6.455   4.248  18.174  -4.426   2.270   0.610  F8   OQT  11  
OQT  C5   C6   C  0  1  Y  N  N  -5.645   2.611  16.700  -3.103   0.366   0.118  C5   OQT  12  
OQT  F6   F3   F  0  1  N  N  N  -5.453   1.738  17.760  -4.195  -0.425   0.199  F6   OQT  13  
OQT  N13  N2   N  0  1  N  N  N  -5.286   2.584  12.992   0.503   0.070  -0.548  N13  OQT  14  
OQT  C14  C7   C  0  1  N  N  S  -4.797   3.351  11.867   1.462   0.328   0.534  C14  OQT  15  
OQT  C23  C8   C  0  1  N  N  N  -3.346   3.744  12.089   1.307  -0.724   1.587  C23  OQT  16  
OQT  C22  C9   C  0  1  N  N  N  -2.642   4.449  10.892   2.304  -1.240   2.233  C22  OQT  17  
OQT  C21  C10  C  0  1  N  N  N  -3.421   4.453   9.552   3.729  -0.845   2.004  C21  OQT  18  
OQT  C20  C11  C  0  1  Y  N  N  -4.220   3.214   9.385   3.915  -0.211   0.654  C20  OQT  19  
OQT  C15  C12  C  0  1  Y  N  N  -4.919   2.678  10.484   2.854   0.338  -0.034  C15  OQT  20  
OQT  C19  C13  C  0  1  Y  N  N  -4.305   2.577   8.131   5.185  -0.182   0.099  C19  OQT  21  
OQT  C18  C14  C  0  1  Y  N  N  -5.104   1.412   8.003   5.392   0.392  -1.139  C18  OQT  22  
OQT  C17  C15  C  0  1  Y  N  N  -5.767   0.825   9.090   4.328   0.942  -1.829  C17  OQT  23  
OQT  C16  C16  C  0  1  Y  N  N  -5.678   1.474  10.346   3.063   0.914  -1.278  C16  OQT  24  
OQT  H1   H1   H  0  1  N  N  N  -5.313  -0.290  16.985  -2.115  -1.458  -2.641  H1   OQT  25  
OQT  H2   H2   H  0  1  N  N  N  -6.103  -0.618  15.594  -1.895  -3.105  -2.390  H2   OQT  26  
OQT  H3   H3   H  0  1  N  N  N  -6.592   5.770  16.003  -2.198   3.610   0.398  H3   OQT  27  
OQT  H4   H4   H  0  1  N  N  N  -6.201   2.287  12.718   0.853   0.412  -1.431  H4   OQT  28  
OQT  H5   H5   H  0  1  N  N  N  -5.378   4.284  11.817   1.250   1.304   0.972  H5   OQT  29  
OQT  H6   H6   H  0  1  N  N  N  -2.834   3.547  13.019   0.311  -1.072   1.820  H6   OQT  30  
OQT  H7   H7   H  0  1  N  N  N  -1.669   4.908  10.990   2.095  -1.996   2.976  H7   OQT  31  
OQT  H8   H8   H  0  1  N  N  N  -2.704   4.531   8.722   4.030  -0.136   2.776  H8   OQT  32  
OQT  H9   H9   H  0  1  N  N  N  -4.098   5.320   9.534   4.359  -1.732   2.070  H9   OQT  33  
OQT  H10  H10  H  0  1  N  N  N  -3.769   2.970   7.280   6.017  -0.612   0.638  H10  OQT  34  
OQT  H11  H11  H  0  1  N  N  N  -5.206   0.959   7.028   6.384   0.413  -1.567  H11  OQT  35  
OQT  H12  H12  H  0  1  N  N  N  -6.327  -0.091   8.974   4.486   1.393  -2.798  H12  OQT  36  
OQT  H13  H13  H  0  1  N  N  N  -6.186   1.058  11.203   2.232   1.344  -1.818  H13  OQT  37  
#   #
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
OQT  C18  C19  DOUB  Y  N   1  
OQT  C18  C17  SING  Y  N   2  
OQT  C19  C20  SING  Y  N   3  
OQT  C17  C16  DOUB  Y  N   4  
OQT  C20  C21  SING  N  N   5  
OQT  C20  C15  DOUB  Y  N   6  
OQT  C21  C22  SING  N  N   7  
OQT  C16  C15  SING  Y  N   8  
OQT  C15  C14  SING  N  N   9  
OQT  C22  C23  DOUB  N  N  10  
OQT  C14  C23  SING  N  N  11  
OQT  C14  N13  SING  N  N  12  
OQT  N13  C12  SING  N  N  13  
OQT  F11  C10  SING  N  N  14  
OQT  O24  S2   DOUB  N  N  15  
OQT  C12  C10  DOUB  Y  N  16  
OQT  C12  C4   SING  Y  N  17  
OQT  C10  C9   SING  Y  N  18  
OQT  S2   C4   SING  N  N  19  
OQT  S2   N3   SING  N  N  20  
OQT  S2   O1   DOUB  N  N  21  
OQT  C4   C5   DOUB  Y  N  22  
OQT  C9   C7   DOUB  Y  N  23  
OQT  C5   C7   SING  Y  N  24  
OQT  C5   F6   SING  N  N  25  
OQT  C7   F8   SING  N  N  26  
OQT  N3   H1   SING  N  N  27  
OQT  N3   H2   SING  N  N  28  
OQT  C9   H3   SING  N  N  29  
OQT  N13  H4   SING  N  N  30  
OQT  C14  H5   SING  N  N  31  
OQT  C23  H6   SING  N  N  32  
OQT  C22  H7   SING  N  N  33  
OQT  C21  H8   SING  N  N  34  
OQT  C21  H9   SING  N  N  35  
OQT  C19  H10  SING  N  N  36  
OQT  C18  H11  SING  N  N  37  
OQT  C17  H12  SING  N  N  38  
OQT  C16  H13  SING  N  N  39  
#   #
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
OQT  InChI             InChI                 1.03   "InChI=1S/C16H13F3N2O2S/c17-11-8-12(18)15(16(14(11)19)24(20,22)23)21-13-7-3-5-9-4-1-2-6-10(9)13/h1-4,6-8,13,21H,5H2,(H2,20,22,23)/t13-/m0/s1"  
OQT  InChIKey          InChI                 1.03   ILONVCLABRPQHC-ZDUSSCGKSA-N  
OQT  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[C@H]2C=CCc3ccccc23"  
OQT  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[CH]2C=CCc3ccccc23"  
OQT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CC=C[C@@H]2Nc3c(cc(c(c3S(=O)(=O)N)F)F)F"  
OQT  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CC=CC2Nc3c(cc(c(c3S(=O)(=O)N)F)F)F"  
#
_pdbx_chem_comp_identifier.comp_id          OQT
_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       "2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OQT
_pdbx_chem_comp_synonyms.name        "2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OQT  "Create component"  2020-03-30  PDBE  
OQT  "Modify synonyms"   2020-06-05  PDBE  
OQT  "Initial release"   2021-04-07  RCSB  
##
