data_Q0A
#

_chem_comp.id                                   Q0A
_chem_comp.name                                 "2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H28 F N3 O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-30
_chem_comp.pdbx_modified_date                   2020-02-28
_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                       529.647
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q0A
_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       6U65
_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
Q0A  C1   C1   C  0  1  Y  N  N  16.939  -18.074   1.189  -1.043  -2.902   1.080  C1   Q0A   1  
Q0A  C2   C2   C  0  1  Y  N  N  17.734  -17.043   1.728  -0.820  -2.545  -0.259  C2   Q0A   2  
Q0A  C3   C3   C  0  1  N  N  N  20.077  -14.284  -0.579   3.095  -1.109  -0.692  C3   Q0A   3  
Q0A  O1   O1   O  0  1  N  N  N  15.102  -16.609   0.683  -0.405  -4.253   3.015  O1   Q0A   4  
Q0A  C4   C4   C  0  1  N  N  N  20.671  -15.257  -1.577   3.947   0.073  -1.168  C4   Q0A   5  
Q0A  C5   C5   C  0  1  N  N  N  20.439  -16.043  -3.882   4.104   2.489  -1.149  C5   Q0A   6  
Q0A  C6   C6   C  0  1  Y  N  N  21.453  -15.175  -4.604   5.278   2.488  -0.204  C6   Q0A   7  
Q0A  C7   C7   C  0  1  Y  N  N  21.239  -13.810  -4.758   6.445   1.834  -0.553  C7   Q0A   8  
Q0A  C8   C8   C  0  1  Y  N  N  22.167  -13.004  -5.397   7.522   1.833   0.312  C8   Q0A   9  
Q0A  C9   C9   C  0  1  Y  N  N  23.310  -13.587  -5.874   7.433   2.488   1.529  C9   Q0A  10  
Q0A  C10  C10  C  0  1  Y  N  N  23.566  -14.929  -5.754   6.264   3.143   1.877  C10  Q0A  11  
Q0A  C11  C11  C  0  1  Y  N  N  22.629  -15.719  -5.108   5.189   3.147   1.008  C11  Q0A  12  
Q0A  S1   S1   S  0  1  N  N  N  19.117  -21.385   1.746  -4.194  -0.592   2.073  S1   Q0A  13  
Q0A  C12  C12  C  0  1  N  N  N  18.562  -15.975  -2.323   1.978   1.421  -1.600  C12  Q0A  14  
Q0A  C13  C13  C  0  1  N  N  N  17.830  -15.054  -1.355   1.045   0.295  -1.142  C13  Q0A  15  
Q0A  C14  C14  C  0  1  Y  N  N  19.005  -17.346   2.235  -1.633  -1.596  -0.864  C14  Q0A  16  
Q0A  C15  C15  C  0  1  Y  N  N  19.476  -18.649   2.215  -2.657  -1.005  -0.152  C15  Q0A  17  
Q0A  O2   O2   O  0  1  N  N  N  19.236  -14.270   2.190   2.130  -3.084  -2.530  O2   Q0A  18  
Q0A  N1   N1   N  0  1  N  N  N  18.706  -14.707  -0.211   1.754  -0.986  -1.285  N1   Q0A  19  
Q0A  C16  C16  C  0  1  Y  N  N  18.682  -19.671   1.701  -2.883  -1.354   1.176  C16  Q0A  20  
Q0A  N2   N2   N  0  1  N  N  N  19.803  -15.352  -2.747   3.248   1.329  -0.867  N2   Q0A  21  
Q0A  C17  C17  C  0  1  N  N  N  20.836  -21.394   1.179  -4.921   0.537   0.854  C17  Q0A  22  
Q0A  C18  C18  C  0  1  N  N  N  20.994  -21.090  -0.310  -6.093   1.288   1.489  C18  Q0A  23  
Q0A  C19  C19  C  0  1  Y  N  N  22.369  -20.608  -0.718  -6.698   2.225   0.476  C19  Q0A  24  
Q0A  C20  C20  C  0  1  Y  N  N  22.555  -19.323  -1.211  -6.224   3.519   0.362  C20  Q0A  25  
Q0A  C21  C21  C  0  1  Y  N  N  23.824  -18.859  -1.520  -6.775   4.377  -0.571  C21  Q0A  26  
Q0A  C22  C22  C  0  1  Y  N  N  24.926  -19.677  -1.352  -7.799   3.942  -1.391  C22  Q0A  27  
Q0A  O3   O3   O  0  1  N  N  N  17.176  -13.392   1.153   0.101  -1.694  -2.974  O3   Q0A  28  
Q0A  S    S2   S  0  1  N  N  N  18.151  -14.425   1.277   1.061  -2.256  -2.091  S    Q0A  29  
Q0A  F    F1   F  0  1  N  N  N  24.244  -12.794  -6.467   8.484   2.484   2.378  F    Q0A  30  
Q0A  N    N3   N  0  1  N  N  N  17.245  -15.707   1.741   0.212  -3.139  -0.977  N    Q0A  31  
Q0A  C25  C23  C  0  1  Y  N  N  17.433  -19.379   1.182  -2.082  -2.299   1.793  C25  Q0A  32  
Q0A  C    C24  C  0  1  N  N  N  15.571  -17.827   0.618  -0.189  -3.913   1.729  C    Q0A  33  
Q0A  O    O4   O  0  1  N  N  N  14.948  -18.740   0.104   0.711  -4.439   1.104  O    Q0A  34  
Q0A  C24  C25  C  0  1  Y  N  N  23.484  -21.424  -0.568  -7.722   1.790  -0.344  C24  Q0A  35  
Q0A  C23  C26  C  0  1  Y  N  N  24.753  -20.961  -0.883  -8.272   2.648  -1.278  C23  Q0A  36  
Q0A  H1   H1   H  0  1  N  N  N  20.705  -14.260   0.324   3.553  -2.044  -1.015  H1   Q0A  37  
Q0A  H2   H2   H  0  1  N  N  N  20.040  -13.280  -1.027   3.017  -1.094   0.395  H2   Q0A  38  
Q0A  H3   H3   H  0  1  N  N  N  14.242  -16.578   0.280   0.181  -4.921   3.397  H3   Q0A  39  
Q0A  H4   H4   H  0  1  N  N  N  20.765  -16.248  -1.110   4.907   0.059  -0.653  H4   Q0A  40  
Q0A  H5   H5   H  0  1  N  N  N  21.665  -14.902  -1.887   4.109  -0.005  -2.243  H5   Q0A  41  
Q0A  H6   H6   H  0  1  N  N  N  19.657  -16.339  -4.597   3.530   3.406  -1.015  H6   Q0A  42  
Q0A  H7   H7   H  0  1  N  N  N  20.950  -16.941  -3.505   4.464   2.433  -2.176  H7   Q0A  43  
Q0A  H8   H8   H  0  1  N  N  N  20.332  -13.369  -4.372   6.514   1.322  -1.502  H8   Q0A  44  
Q0A  H9   H9   H  0  1  N  N  N  21.993  -11.945  -5.516   8.433   1.321   0.040  H9   Q0A  45  
Q0A  H10  H10  H  0  1  N  N  N  24.473  -15.358  -6.152   6.193   3.655   2.826  H10  Q0A  46  
Q0A  H11  H11  H  0  1  N  N  N  22.815  -16.777  -4.994   4.278   3.658   1.279  H11  Q0A  47  
Q0A  H12  H12  H  0  1  N  N  N  17.927  -16.161  -3.202   2.168   1.325  -2.669  H12  Q0A  48  
Q0A  H13  H13  H  0  1  N  N  N  18.784  -16.929  -1.823   1.510   2.385  -1.399  H13  Q0A  49  
Q0A  H14  H14  H  0  1  N  N  N  17.539  -14.133  -1.881   0.771   0.447  -0.098  H14  Q0A  50  
Q0A  H15  H15  H  0  1  N  N  N  16.930  -15.563  -0.981   0.148   0.288  -1.762  H15  Q0A  51  
Q0A  H16  H16  H  0  1  N  N  N  19.621  -16.559   2.644  -1.464  -1.319  -1.894  H16  Q0A  52  
Q0A  H17  H17  H  0  1  N  N  N  20.461  -18.872   2.599  -3.286  -0.267  -0.628  H17  Q0A  53  
Q0A  H19  H19  H  0  1  N  N  N  21.262  -22.389   1.377  -4.167   1.252   0.525  H19  Q0A  54  
Q0A  H20  H20  H  0  1  N  N  N  21.394  -20.636   1.749  -5.278  -0.035  -0.003  H20  Q0A  55  
Q0A  H21  H21  H  0  1  N  N  N  20.265  -20.312  -0.579  -6.847   0.573   1.818  H21  Q0A  56  
Q0A  H22  H22  H  0  1  N  N  N  20.773  -22.009  -0.872  -5.737   1.860   2.346  H22  Q0A  57  
Q0A  H23  H23  H  0  1  N  N  N  21.701  -18.678  -1.355  -5.424   3.859   1.003  H23  Q0A  58  
Q0A  H24  H24  H  0  1  N  N  N  23.953  -17.854  -1.894  -6.405   5.388  -0.659  H24  Q0A  59  
Q0A  H25  H25  H  0  1  N  N  N  25.915  -19.312  -1.587  -8.230   4.613  -2.119  H25  Q0A  60  
Q0A  H26  H26  H  0  1  N  N  N  16.969  -15.523   2.684   0.435  -4.071  -0.826  H26  Q0A  61  
Q0A  H27  H27  H  0  1  N  N  N  16.831  -20.173   0.765  -2.260  -2.569   2.824  H27  Q0A  62  
Q0A  H28  H28  H  0  1  N  N  N  23.361  -22.432  -0.201  -8.089   0.778  -0.259  H28  Q0A  63  
Q0A  H29  H29  H  0  1  N  N  N  25.608  -21.609  -0.760  -9.072   2.308  -1.918  H29  Q0A  64  
#   #
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
Q0A  F    C9   SING  N  N   1  
Q0A  C9   C10  DOUB  Y  N   2  
Q0A  C9   C8   SING  Y  N   3  
Q0A  C10  C11  SING  Y  N   4  
Q0A  C8   C7   DOUB  Y  N   5  
Q0A  C11  C6   DOUB  Y  N   6  
Q0A  C7   C6   SING  Y  N   7  
Q0A  C6   C5   SING  N  N   8  
Q0A  C5   N2   SING  N  N   9  
Q0A  N2   C12  SING  N  N  10  
Q0A  N2   C4   SING  N  N  11  
Q0A  C12  C13  SING  N  N  12  
Q0A  C4   C3   SING  N  N  13  
Q0A  C21  C22  DOUB  Y  N  14  
Q0A  C21  C20  SING  Y  N  15  
Q0A  C13  N1   SING  N  N  16  
Q0A  C22  C23  SING  Y  N  17  
Q0A  C20  C19  DOUB  Y  N  18  
Q0A  C23  C24  DOUB  Y  N  19  
Q0A  C19  C24  SING  Y  N  20  
Q0A  C19  C18  SING  N  N  21  
Q0A  C3   N1   SING  N  N  22  
Q0A  C18  C17  SING  N  N  23  
Q0A  N1   S    SING  N  N  24  
Q0A  O    C    DOUB  N  N  25  
Q0A  C    O1   SING  N  N  26  
Q0A  C    C1   SING  N  N  27  
Q0A  O3   S    DOUB  N  N  28  
Q0A  C17  S1   SING  N  N  29  
Q0A  C25  C1   DOUB  Y  N  30  
Q0A  C25  C16  SING  Y  N  31  
Q0A  C1   C2   SING  Y  N  32  
Q0A  S    N    SING  N  N  33  
Q0A  S    O2   DOUB  N  N  34  
Q0A  C16  S1   SING  N  N  35  
Q0A  C16  C15  DOUB  Y  N  36  
Q0A  C2   N    SING  N  N  37  
Q0A  C2   C14  DOUB  Y  N  38  
Q0A  C15  C14  SING  Y  N  39  
Q0A  C3   H1   SING  N  N  40  
Q0A  C3   H2   SING  N  N  41  
Q0A  O1   H3   SING  N  N  42  
Q0A  C4   H4   SING  N  N  43  
Q0A  C4   H5   SING  N  N  44  
Q0A  C5   H6   SING  N  N  45  
Q0A  C5   H7   SING  N  N  46  
Q0A  C7   H8   SING  N  N  47  
Q0A  C8   H9   SING  N  N  48  
Q0A  C10  H10  SING  N  N  49  
Q0A  C11  H11  SING  N  N  50  
Q0A  C12  H12  SING  N  N  51  
Q0A  C12  H13  SING  N  N  52  
Q0A  C13  H14  SING  N  N  53  
Q0A  C13  H15  SING  N  N  54  
Q0A  C14  H16  SING  N  N  55  
Q0A  C15  H17  SING  N  N  56  
Q0A  C17  H19  SING  N  N  57  
Q0A  C17  H20  SING  N  N  58  
Q0A  C18  H21  SING  N  N  59  
Q0A  C18  H22  SING  N  N  60  
Q0A  C20  H23  SING  N  N  61  
Q0A  C21  H24  SING  N  N  62  
Q0A  C22  H25  SING  N  N  63  
Q0A  N    H26  SING  N  N  64  
Q0A  C25  H27  SING  N  N  65  
Q0A  C24  H28  SING  N  N  66  
Q0A  C23  H29  SING  N  N  67  
#   #
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
Q0A  SMILES            ACDLabs               12.01  "c4(c(NS(=O)(N2CCN(Cc1ccc(cc1)F)CC2)=O)ccc(SCCc3ccccc3)c4)C(O)=O"  
Q0A  InChI             InChI                 1.03   "InChI=1S/C26H28FN3O4S2/c27-22-8-6-21(7-9-22)19-29-13-15-30(16-14-29)36(33,34)28-25-11-10-23(18-24(25)26(31)32)35-17-12-20-4-2-1-3-5-20/h1-11,18,28H,12-17,19H2,(H,31,32)"  
Q0A  InChIKey          InChI                 1.03   WLQPDKMUGJLFLQ-UHFFFAOYSA-N  
Q0A  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)Cc4ccc(F)cc4"  
Q0A  SMILES            CACTVS                3.385  "OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)Cc4ccc(F)cc4"  
Q0A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc(cc4)F"  
Q0A  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc(cc4)F"  
#   #
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
Q0A  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid"  
Q0A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic 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
Q0A  "Create component"  2019-08-30  RCSB  
Q0A  "Initial release"   2020-03-04  RCSB  
##
