data_Q5Y
#

_chem_comp.id                                   Q5Y
_chem_comp.name                                 "N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H24 N2 O8 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-24
_chem_comp.pdbx_modified_date                   2019-12-13
_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                       556.607
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q5Y
_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       6UF0
_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
Q5Y  O3   O1   O  0  1  N  N  N  -50.004   -4.694   3.469   4.258  -4.381  -1.131  O3   Q5Y   1  
Q5Y  O1   O2   O  0  1  N  N  N  -46.780  -11.761   2.834   4.665   2.609  -2.172  O1   Q5Y   2  
Q5Y  O2   O3   O  0  1  N  N  N  -47.797  -10.533   1.310   3.330   0.882  -1.827  O2   Q5Y   3  
Q5Y  O4   O4   O  0  1  N  N  N  -45.238   -7.910  -0.097   3.833   1.121   2.178  O4   Q5Y   4  
Q5Y  S1   S1   S  0  1  N  N  N  -45.083   -7.404   1.258   2.657   0.593   1.581  S1   Q5Y   5  
Q5Y  N1   N1   N  0  1  N  N  N  -45.114   -8.781   2.269   2.205   1.668   0.406  N1   Q5Y   6  
Q5Y  C7   C1   C  0  1  N  N  N  -45.413  -10.100   1.675   3.199   2.567  -0.186  C7   Q5Y   7  
Q5Y  C8   C2   C  0  1  N  N  N  -46.748  -10.825   1.975   3.736   1.957  -1.455  C8   Q5Y   8  
Q5Y  C4   C3   C  0  1  Y  N  N  -44.868   -8.876   3.684   0.875   1.718  -0.022  C4   Q5Y   9  
Q5Y  C5   C4   C  0  1  Y  N  N  -45.935   -8.935   4.563   0.478   1.003  -1.130  C5   Q5Y  10  
Q5Y  C6   C5   C  0  1  Y  N  N  -45.677   -9.115   5.913  -0.843   1.043  -1.569  C6   Q5Y  11  
Q5Y  C1   C6   C  0  1  Y  N  N  -44.376   -9.265   6.351  -1.785   1.798  -0.906  C1   Q5Y  12  
Q5Y  N2   N2   N  0  1  N  N  N  -44.060   -9.525   7.721  -3.107   1.827  -1.359  N2   Q5Y  13  
Q5Y  S2   S2   S  0  1  N  N  N  -44.055   -8.407   8.961  -3.789   0.465  -2.010  S2   Q5Y  14  
Q5Y  O7   O5   O  0  1  N  N  N  -42.782   -7.705   9.135  -2.911   0.029  -3.038  O7   Q5Y  15  
Q5Y  C20  C7   C  0  1  Y  N  N  -45.362   -7.169   8.696  -3.756  -0.781  -0.765  C20  Q5Y  16  
Q5Y  C21  C8   C  0  1  Y  N  N  -45.348   -6.225   7.669  -2.664  -1.622  -0.658  C21  Q5Y  17  
Q5Y  C22  C9   C  0  1  Y  N  N  -46.429   -5.344   7.579  -2.635  -2.600   0.317  C22  Q5Y  18  
Q5Y  C23  C10  C  0  1  Y  N  N  -47.488   -5.407   8.505  -3.704  -2.738   1.190  C23  Q5Y  19  
Q5Y  O6   O6   O  0  1  N  N  N  -48.611   -4.565   8.498  -3.679  -3.699   2.151  O6   Q5Y  20  
Q5Y  C26  C11  C  0  1  N  N  N  -49.861   -5.100   8.154  -4.814  -3.783   3.014  C26  Q5Y  21  
Q5Y  C24  C12  C  0  1  Y  N  N  -47.463   -6.328   9.514  -4.799  -1.893   1.081  C24  Q5Y  22  
Q5Y  C25  C13  C  0  1  Y  N  N  -46.413   -7.214   9.599  -4.821  -0.914   0.108  C25  Q5Y  23  
Q5Y  O8   O7   O  0  1  N  N  N  -44.290   -9.330  10.114  -5.158   0.771  -2.235  O8   Q5Y  24  
Q5Y  C2   C14  C  0  1  Y  N  N  -43.300   -9.254   5.462  -1.410   2.541   0.233  C2   Q5Y  25  
Q5Y  C3   C15  C  0  1  Y  N  N  -43.537   -9.078   4.131  -0.067   2.496   0.683  C3   Q5Y  26  
Q5Y  C16  C16  C  0  1  Y  N  N  -42.455   -9.047   3.242   0.303   3.233   1.819  C16  Q5Y  27  
Q5Y  C17  C17  C  0  1  Y  N  N  -41.165   -9.207   3.710  -0.631   3.974   2.476  C17  Q5Y  28  
Q5Y  C18  C18  C  0  1  Y  N  N  -40.932   -9.405   5.073  -1.953   4.013   2.037  C18  Q5Y  29  
Q5Y  C19  C19  C  0  1  Y  N  N  -41.991   -9.425   5.944  -2.345   3.321   0.932  C19  Q5Y  30  
Q5Y  C9   C20  C  0  1  Y  N  N  -46.605   -6.580   1.883   3.136  -0.896   0.770  C9   Q5Y  31  
Q5Y  C10  C21  C  0  1  Y  N  N  -46.477   -5.736   2.983   4.451  -1.079   0.384  C10  Q5Y  32  
Q5Y  C11  C22  C  0  1  Y  N  N  -47.588   -5.106   3.516   4.829  -2.246  -0.252  C11  Q5Y  33  
Q5Y  C12  C23  C  0  1  Y  N  N  -48.858   -5.321   2.941   3.888  -3.233  -0.504  C12  Q5Y  34  
Q5Y  C15  C24  C  0  1  N  N  N  -49.986   -4.459   4.855   3.236  -5.354  -1.358  C15  Q5Y  35  
Q5Y  C13  C25  C  0  1  Y  N  N  -48.995   -6.181   1.837   2.569  -3.047  -0.117  C13  Q5Y  36  
Q5Y  C14  C26  C  0  1  Y  N  N  -47.870   -6.821   1.325   2.197  -1.881   0.525  C14  Q5Y  37  
Q5Y  O5   O8   O  0  1  N  N  N  -44.017   -6.438   1.376   1.481   0.287   2.319  O5   Q5Y  38  
Q5Y  H1   H1   H  0  1  N  N  N  -47.651  -12.139   2.859   4.979   2.178  -2.978  H1   Q5Y  39  
Q5Y  H2   H2   H  0  1  N  N  N  -44.609  -10.778   1.998   2.733   3.526  -0.412  H2   Q5Y  40  
Q5Y  H3   H3   H  0  1  N  N  N  -45.366   -9.970   0.584   4.017   2.718   0.519  H3   Q5Y  41  
Q5Y  H4   H4   H  0  1  N  N  N  -46.949   -8.843   4.204   1.200   0.405  -1.666  H4   Q5Y  42  
Q5Y  H5   H5   H  0  1  N  N  N  -46.492   -9.138   6.621  -1.132   0.475  -2.441  H5   Q5Y  43  
Q5Y  H6   H6   H  0  1  N  N  N  -44.707  -10.231   8.009  -3.625   2.644  -1.291  H6   Q5Y  44  
Q5Y  H7   H7   H  0  1  N  N  N  -44.529   -6.177   6.967  -1.831  -1.513  -1.338  H7   Q5Y  45  
Q5Y  H8   H8   H  0  1  N  N  N  -46.453   -4.607   6.790  -1.782  -3.256   0.399  H8   Q5Y  46  
Q5Y  H9   H9   H  0  1  N  N  N  -50.624   -4.309   8.199  -4.665  -4.590   3.733  H9   Q5Y  47  
Q5Y  H10  H10  H  0  1  N  N  N  -49.817   -5.509   7.134  -4.936  -2.840   3.547  H10  Q5Y  48  
Q5Y  H11  H11  H  0  1  N  N  N  -50.123   -5.903   8.859  -5.707  -3.985   2.422  H11  Q5Y  49  
Q5Y  H12  H12  H  0  1  N  N  N  -48.262   -6.361  10.240  -5.633  -1.999   1.760  H12  Q5Y  50  
Q5Y  H13  H13  H  0  1  N  N  N  -46.408   -7.957  10.383  -5.671  -0.253   0.025  H13  Q5Y  51  
Q5Y  H14  H14  H  0  1  N  N  N  -42.630   -8.897   2.187   1.324   3.211   2.171  H14  Q5Y  52  
Q5Y  H15  H15  H  0  1  N  N  N  -40.334   -9.179   3.020  -0.344   4.540   3.350  H15  Q5Y  53  
Q5Y  H16  H16  H  0  1  N  N  N  -39.925   -9.541   5.438  -2.675   4.609   2.576  H16  Q5Y  54  
Q5Y  H17  H17  H  0  1  N  N  N  -41.819   -9.572   7.000  -3.372   3.361   0.603  H17  Q5Y  55  
Q5Y  H18  H18  H  0  1  N  N  N  -45.504   -5.572   3.423   5.183  -0.310   0.581  H18  Q5Y  56  
Q5Y  H19  H19  H  0  1  N  N  N  -47.483   -4.452   4.369   5.857  -2.388  -0.553  H19  Q5Y  57  
Q5Y  H20  H20  H  0  1  N  N  N  -50.924   -3.969   5.157   2.812  -5.665  -0.403  H20  Q5Y  58  
Q5Y  H21  H21  H  0  1  N  N  N  -49.885   -5.416   5.388   2.453  -4.921  -1.980  H21  Q5Y  59  
Q5Y  H22  H22  H  0  1  N  N  N  -49.135   -3.808   5.105   3.664  -6.220  -1.864  H22  Q5Y  60  
Q5Y  H23  H23  H  0  1  N  N  N  -49.965   -6.344   1.390   1.835  -3.814  -0.312  H23  Q5Y  61  
Q5Y  H24  H24  H  0  1  N  N  N  -47.971   -7.505   0.496   1.171  -1.736   0.827  H24  Q5Y  62  
#   #
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
Q5Y  O4   S1   DOUB  N  N   1  
Q5Y  S1   O5   DOUB  N  N   2  
Q5Y  S1   C9   SING  N  N   3  
Q5Y  S1   N1   SING  N  N   4  
Q5Y  O2   C8   DOUB  N  N   5  
Q5Y  C14  C13  DOUB  Y  N   6  
Q5Y  C14  C9   SING  Y  N   7  
Q5Y  C7   C8   SING  N  N   8  
Q5Y  C7   N1   SING  N  N   9  
Q5Y  C13  C12  SING  Y  N  10  
Q5Y  C9   C10  DOUB  Y  N  11  
Q5Y  C8   O1   SING  N  N  12  
Q5Y  N1   C4   SING  N  N  13  
Q5Y  C12  O3   SING  N  N  14  
Q5Y  C12  C11  DOUB  Y  N  15  
Q5Y  C10  C11  SING  Y  N  16  
Q5Y  C16  C17  DOUB  Y  N  17  
Q5Y  C16  C3   SING  Y  N  18  
Q5Y  O3   C15  SING  N  N  19  
Q5Y  C4   C3   DOUB  Y  N  20  
Q5Y  C4   C5   SING  Y  N  21  
Q5Y  C17  C18  SING  Y  N  22  
Q5Y  C3   C2   SING  Y  N  23  
Q5Y  C5   C6   DOUB  Y  N  24  
Q5Y  C18  C19  DOUB  Y  N  25  
Q5Y  C2   C19  SING  Y  N  26  
Q5Y  C2   C1   DOUB  Y  N  27  
Q5Y  C6   C1   SING  Y  N  28  
Q5Y  C1   N2   SING  N  N  29  
Q5Y  C22  C21  DOUB  Y  N  30  
Q5Y  C22  C23  SING  Y  N  31  
Q5Y  C21  C20  SING  Y  N  32  
Q5Y  N2   S2   SING  N  N  33  
Q5Y  C26  O6   SING  N  N  34  
Q5Y  O6   C23  SING  N  N  35  
Q5Y  C23  C24  DOUB  Y  N  36  
Q5Y  C20  S2   SING  N  N  37  
Q5Y  C20  C25  DOUB  Y  N  38  
Q5Y  S2   O7   DOUB  N  N  39  
Q5Y  S2   O8   DOUB  N  N  40  
Q5Y  C24  C25  SING  Y  N  41  
Q5Y  O1   H1   SING  N  N  42  
Q5Y  C7   H2   SING  N  N  43  
Q5Y  C7   H3   SING  N  N  44  
Q5Y  C5   H4   SING  N  N  45  
Q5Y  C6   H5   SING  N  N  46  
Q5Y  N2   H6   SING  N  N  47  
Q5Y  C21  H7   SING  N  N  48  
Q5Y  C22  H8   SING  N  N  49  
Q5Y  C26  H9   SING  N  N  50  
Q5Y  C26  H10  SING  N  N  51  
Q5Y  C26  H11  SING  N  N  52  
Q5Y  C24  H12  SING  N  N  53  
Q5Y  C25  H13  SING  N  N  54  
Q5Y  C16  H14  SING  N  N  55  
Q5Y  C17  H15  SING  N  N  56  
Q5Y  C18  H16  SING  N  N  57  
Q5Y  C19  H17  SING  N  N  58  
Q5Y  C10  H18  SING  N  N  59  
Q5Y  C11  H19  SING  N  N  60  
Q5Y  C15  H20  SING  N  N  61  
Q5Y  C15  H21  SING  N  N  62  
Q5Y  C15  H22  SING  N  N  63  
Q5Y  C13  H23  SING  N  N  64  
Q5Y  C14  H24  SING  N  N  65  
#   #
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
Q5Y  SMILES            ACDLabs               12.01  "O(C)c4ccc(S(=O)(=O)N(c1c3c(c(cc1)NS(=O)(=O)c2ccc(cc2)OC)cccc3)CC(O)=O)cc4"  
Q5Y  InChI             InChI                 1.03   "InChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)"  
Q5Y  InChIKey          InChI                 1.03   NVQFDGYHTTZFJR-UHFFFAOYSA-N  
Q5Y  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24"  
Q5Y  SMILES            CACTVS                3.385  "COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24"  
Q5Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC"  
Q5Y  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC"  
#   #
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
Q5Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine"  
Q5Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]ethanoic 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
Q5Y  "Create component"  2019-09-24  RCSB  
Q5Y  "Initial release"   2019-12-18  RCSB  
##
