data_U7J
#

_chem_comp.id                                   U7J
_chem_comp.name                                 "N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H35 N3 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-29
_chem_comp.pdbx_modified_date                   2020-06-19
_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                       573.702
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U7J
_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       6WQ9
_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
U7J  C10   C1   C  0  1  N  N  N  -24.171   8.048  11.734  -0.715  -0.564  -0.950  C10   U7J   1  
U7J  C11   C2   C  0  1  N  N  N  -21.881   7.216  12.411  -0.205   1.583  -1.985  C11   U7J   2  
U7J  C13   C3   C  0  1  N  N  N  -23.519   8.727  10.513  -2.147  -0.398  -1.391  C13   U7J   3  
U7J  C14   C4   C  0  1  Y  N  N  -21.250   8.353  13.216  -0.606   2.704  -1.061  C14   U7J   4  
U7J  C39   C5   C  0  1  N  N  N  -25.595   8.845   6.914  -5.285  -2.158  -3.797  C39   U7J   5  
U7J  C16   C6   C  0  1  N  N  N  -24.454  10.905  10.706  -3.151  -1.454   0.543  C16   U7J   6  
U7J  C01   C7   C  0  1  Y  N  N  -25.027   2.560  15.579   6.038   0.374  -0.891  C01   U7J   7  
U7J  C02   C8   C  0  1  Y  N  N  -24.514   3.629  14.820   4.752   0.477  -1.389  C02   U7J   8  
U7J  C03   C9   C  0  1  Y  N  N  -25.369   4.630  14.382   3.832  -0.524  -1.141  C03   U7J   9  
U7J  C04   C10  C  0  1  Y  N  N  -26.710   4.575  14.665   4.197  -1.628  -0.393  C04   U7J  10  
U7J  C05   C11  C  0  1  Y  N  N  -27.227   3.534  15.410   5.483  -1.731   0.105  C05   U7J  11  
U7J  C06   C12  C  0  1  Y  N  N  -26.378   2.514  15.862   6.403  -0.730  -0.144  C06   U7J  12  
U7J  C07   C13  C  0  1  N  N  N  -24.979   5.810  13.495   2.431  -0.412  -1.684  C07   U7J  13  
U7J  C08   C14  C  0  1  N  N  N  -23.790   6.622  13.888   1.544   0.304  -0.664  C08   U7J  14  
U7J  C17   C15  C  0  1  N  N  N  -24.023   9.962   8.562  -4.224  -1.620  -1.621  C17   U7J  15  
U7J  C18   C16  C  0  1  N  N  N  -25.750  11.713  10.576  -3.759  -2.764   1.045  C18   U7J  16  
U7J  C19   C17  C  0  1  Y  N  N  -25.664  13.152  11.107  -3.974  -2.681   2.534  C19   U7J  17  
U7J  C20   C18  C  0  1  Y  N  N  -24.450  13.738  11.431  -2.971  -3.078   3.400  C20   U7J  18  
U7J  C21   C19  C  0  1  Y  N  N  -24.396  15.044  11.899  -3.168  -3.001   4.766  C21   U7J  19  
U7J  C22   C20  C  0  1  Y  N  N  -25.568  15.768  12.060  -4.366  -2.527   5.267  C22   U7J  20  
U7J  C23   C21  C  0  1  Y  N  N  -26.783  15.185  11.743  -5.368  -2.130   4.401  C23   U7J  21  
U7J  C24   C22  C  0  1  Y  N  N  -26.831  13.883  11.268  -5.170  -2.203   3.035  C24   U7J  22  
U7J  C25   C23  C  0  1  N  N  N  -24.252   8.769   7.638  -3.991  -2.181  -3.026  C25   U7J  23  
U7J  C26   C24  C  0  1  Y  N  N  -22.056   9.202  13.972   0.377   3.528  -0.515  C26   U7J  24  
U7J  C27   C25  C  0  1  Y  N  N  -21.481  10.239  14.699   0.049   4.549   0.323  C27   U7J  25  
U7J  C28   C26  C  0  1  Y  N  N  -20.092  10.421  14.655  -1.300   4.780   0.643  C28   U7J  26  
U7J  C29   C27  C  0  1  Y  N  N  -19.306   9.581  13.902  -2.299   3.942   0.088  C29   U7J  27  
U7J  C30   C28  C  0  1  Y  N  N  -19.879   8.533  13.169  -1.922   2.901  -0.778  C30   U7J  28  
U7J  C31   C29  C  0  1  Y  N  N  -19.507  11.472  15.387  -1.677   5.825   1.504  C31   U7J  29  
U7J  C32   C30  C  0  1  Y  N  N  -18.133  11.651  15.344  -2.993   6.019   1.791  C32   U7J  30  
U7J  C33   C31  C  0  1  Y  N  N  -17.334  10.796  14.581  -3.975   5.195   1.245  C33   U7J  31  
U7J  C34   C32  C  0  1  Y  N  N  -17.911   9.761  13.860  -3.647   4.173   0.409  C34   U7J  32  
U7J  N09   N1   N  0  1  N  N  N  -23.316   7.287  12.670   0.182   0.413  -1.193  N09   U7J  33  
U7J  N15   N2   N  0  1  N  N  N  -24.472   9.670   9.919  -2.942  -1.535  -0.909  N15   U7J  34  
U7J  N38   N3   N  0  1  N  N  N  -26.577  -0.239  16.119   8.056  -0.155   1.980  N38   U7J  35  
U7J  O12   O1   O  0  1  N  N  N  -25.344   8.162  11.876  -0.371  -1.573  -0.373  O12   U7J  36  
U7J  O36   O2   O  0  1  N  N  N  -26.594   1.294  18.158   8.279  -2.250   0.696  O36   U7J  37  
U7J  O37   O3   O  0  1  N  N  N  -28.529   1.296  16.675   8.861  -0.056  -0.350  O37   U7J  38  
U7J  O40   O4   O  0  1  N  N  N  -26.266   9.913   6.913  -5.321  -2.606  -5.062  O40   U7J  39  
U7J  O41   O5   O  0  1  N  N  N  -26.020   7.827   6.312  -6.291  -1.736  -3.277  O41   U7J  40  
U7J  S35   S1   S  0  1  N  N  N  -27.091   1.160  16.813   8.043  -0.865   0.484  S35   U7J  41  
U7J  H111  H1   H  0  0  N  N  N  -21.481   6.246  12.741  -1.046   1.324  -2.628  H111  U7J  42  
U7J  H112  H2   H  0  0  N  N  N  -21.679   7.350  11.338   0.638   1.901  -2.598  H112  U7J  43  
U7J  H131  H3   H  0  0  N  N  N  -23.246   7.963   9.770  -2.549   0.527  -0.979  H131  U7J  44  
U7J  H132  H4   H  0  0  N  N  N  -22.616   9.268  10.832  -2.190  -0.360  -2.480  H132  U7J  45  
U7J  H162  H5   H  0  0  N  N  N  -24.307  10.645  11.765  -3.828  -0.629   0.767  H162  U7J  46  
U7J  H161  H6   H  0  0  N  N  N  -23.616  11.528  10.362  -2.195  -1.284   1.038  H161  U7J  47  
U7J  H011  H7   H  0  0  N  N  N  -24.369   1.782  15.937   6.758   1.154  -1.089  H011  U7J  48  
U7J  H021  H8   H  0  0  N  N  N  -23.462   3.670  14.580   4.467   1.340  -1.973  H021  U7J  49  
U7J  H041  H9   H  0  0  N  N  N  -27.367   5.352  14.302   3.479  -2.411  -0.199  H041  U7J  50  
U7J  H051  H10  H  0  0  N  N  N  -28.281   3.506  15.644   5.768  -2.594   0.689  H051  U7J  51  
U7J  H071  H11  H  0  0  N  N  N  -25.842   6.491  13.459   2.447   0.156  -2.615  H071  U7J  52  
U7J  H072  H12  H  0  0  N  N  N  -24.784   5.412  12.488   2.034  -1.410  -1.874  H072  U7J  53  
U7J  H081  H13  H  0  0  N  N  N  -23.003   5.970  14.295   1.528  -0.264   0.266  H081  U7J  54  
U7J  H082  H14  H  0  0  N  N  N  -24.074   7.370  14.643   1.941   1.301  -0.474  H082  U7J  55  
U7J  H171  H15  H  0  0  N  N  N  -22.949  10.200   8.582  -4.665  -0.626  -1.695  H171  U7J  56  
U7J  H172  H16  H  0  0  N  N  N  -24.583  10.827   8.177  -4.900  -2.278  -1.075  H172  U7J  57  
U7J  H182  H17  H  0  0  N  N  N  -26.022  11.756   9.511  -4.715  -2.934   0.549  H182  U7J  58  
U7J  H181  H18  H  0  0  N  N  N  -26.539  11.188  11.135  -3.082  -3.589   0.821  H181  U7J  59  
U7J  H201  H19  H  0  0  N  N  N  -23.537  13.173  11.318  -2.035  -3.447   3.009  H201  U7J  60  
U7J  H211  H20  H  0  0  N  N  N  -23.444  15.495  12.137  -2.385  -3.311   5.442  H211  U7J  61  
U7J  H221  H21  H  0  0  N  N  N  -25.533  16.782  12.431  -4.520  -2.468   6.334  H221  U7J  62  
U7J  H231  H22  H  0  0  N  N  N  -27.697  15.747  11.866  -6.304  -1.761   4.792  H231  U7J  63  
U7J  H241  H23  H  0  0  N  N  N  -27.783  13.436  11.022  -5.951  -1.889   2.359  H241  U7J  64  
U7J  H252  H24  H  0  0  N  N  N  -24.225   7.847   8.238  -3.630  -3.207  -2.952  H252  U7J  65  
U7J  H251  H25  H  0  0  N  N  N  -23.447   8.743   6.889  -3.249  -1.571  -3.542  H251  U7J  66  
U7J  H261  H26  H  0  0  N  N  N  -23.126   9.055  13.993   1.414   3.352  -0.759  H261  U7J  67  
U7J  H271  H27  H  0  0  N  N  N  -22.099  10.897  15.292   0.822   5.179   0.739  H271  U7J  68  
U7J  H301  H28  H  0  0  N  N  N  -19.260   7.876  12.576  -2.673   2.258  -1.212  H301  U7J  69  
U7J  H311  H29  H  0  0  N  N  N  -20.124  12.133  15.977  -0.926   6.471   1.935  H311  U7J  70  
U7J  H321  H30  H  0  0  N  N  N  -17.678  12.455  15.903  -3.280   6.822   2.453  H321  U7J  71  
U7J  H331  H31  H  0  0  N  N  N  -16.264  10.941  14.552  -5.013   5.371   1.490  H331  U7J  72  
U7J  H341  H32  H  0  0  N  N  N  -17.294   9.098  13.271  -4.420   3.543  -0.007  H341  U7J  73  
U7J  H382  H34  H  0  0  N  N  N  -26.953  -1.018  16.620   7.242   0.232   2.340  H382  U7J  74  
U7J  H381  H35  H  0  0  N  N  N  -26.887  -0.273  15.169   8.876  -0.126   2.497  H381  U7J  75  
U7J  H2    H36  H  0  1  N  N  N  -27.065   9.785   6.415  -6.174  -2.571  -5.516  H2    U7J  76  
#   #
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
U7J  O41  C39   DOUB  N  N   1  
U7J  O40  C39   SING  N  N   2  
U7J  C39  C25   SING  N  N   3  
U7J  C25  C17   SING  N  N   4  
U7J  C17  N15   SING  N  N   5  
U7J  N15  C13   SING  N  N   6  
U7J  N15  C16   SING  N  N   7  
U7J  C13  C10   SING  N  N   8  
U7J  C18  C16   SING  N  N   9  
U7J  C18  C19   SING  N  N  10  
U7J  C19  C24   DOUB  Y  N  11  
U7J  C19  C20   SING  Y  N  12  
U7J  C24  C23   SING  Y  N  13  
U7J  C20  C21   DOUB  Y  N  14  
U7J  C10  O12   DOUB  N  N  15  
U7J  C10  N09   SING  N  N  16  
U7J  C23  C22   DOUB  Y  N  17  
U7J  C21  C22   SING  Y  N  18  
U7J  C11  N09   SING  N  N  19  
U7J  C11  C14   SING  N  N  20  
U7J  N09  C08   SING  N  N  21  
U7J  C30  C14   DOUB  Y  N  22  
U7J  C30  C29   SING  Y  N  23  
U7J  C14  C26   SING  Y  N  24  
U7J  C07  C08   SING  N  N  25  
U7J  C07  C03   SING  N  N  26  
U7J  C34  C29   DOUB  Y  N  27  
U7J  C34  C33   SING  Y  N  28  
U7J  C29  C28   SING  Y  N  29  
U7J  C26  C27   DOUB  Y  N  30  
U7J  C03  C04   DOUB  Y  N  31  
U7J  C03  C02   SING  Y  N  32  
U7J  C33  C32   DOUB  Y  N  33  
U7J  C28  C27   SING  Y  N  34  
U7J  C28  C31   DOUB  Y  N  35  
U7J  C04  C05   SING  Y  N  36  
U7J  C02  C01   DOUB  Y  N  37  
U7J  C32  C31   SING  Y  N  38  
U7J  C05  C06   DOUB  Y  N  39  
U7J  C01  C06   SING  Y  N  40  
U7J  C06  S35   SING  N  N  41  
U7J  N38  S35   SING  N  N  42  
U7J  O37  S35   DOUB  N  N  43  
U7J  S35  O36   DOUB  N  N  44  
U7J  C11  H111  SING  N  N  45  
U7J  C11  H112  SING  N  N  46  
U7J  C13  H131  SING  N  N  47  
U7J  C13  H132  SING  N  N  48  
U7J  C16  H162  SING  N  N  49  
U7J  C16  H161  SING  N  N  50  
U7J  C01  H011  SING  N  N  51  
U7J  C02  H021  SING  N  N  52  
U7J  C04  H041  SING  N  N  53  
U7J  C05  H051  SING  N  N  54  
U7J  C07  H071  SING  N  N  55  
U7J  C07  H072  SING  N  N  56  
U7J  C08  H081  SING  N  N  57  
U7J  C08  H082  SING  N  N  58  
U7J  C17  H171  SING  N  N  59  
U7J  C17  H172  SING  N  N  60  
U7J  C18  H182  SING  N  N  61  
U7J  C18  H181  SING  N  N  62  
U7J  C20  H201  SING  N  N  63  
U7J  C21  H211  SING  N  N  64  
U7J  C22  H221  SING  N  N  65  
U7J  C23  H231  SING  N  N  66  
U7J  C24  H241  SING  N  N  67  
U7J  C25  H252  SING  N  N  68  
U7J  C25  H251  SING  N  N  69  
U7J  C26  H261  SING  N  N  70  
U7J  C27  H271  SING  N  N  71  
U7J  C30  H301  SING  N  N  72  
U7J  C31  H311  SING  N  N  73  
U7J  C32  H321  SING  N  N  74  
U7J  C33  H331  SING  N  N  75  
U7J  C34  H341  SING  N  N  76  
U7J  N38  H382  SING  N  N  77  
U7J  N38  H381  SING  N  N  78  
U7J  O40  H2    SING  N  N  79  
#   #
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
U7J  SMILES            ACDLabs               12.01  "C(=O)(N(Cc2ccc1ccccc1c2)CCc3ccc(cc3)S(N)(=O)=O)CN(CCc4ccccc4)CCC(O)=O"  
U7J  InChI             InChI                 1.03   "InChI=1S/C32H35N3O5S/c33-41(39,40)30-14-11-26(12-15-30)17-21-35(23-27-10-13-28-8-4-5-9-29(28)22-27)31(36)24-34(20-18-32(37)38)19-16-25-6-2-1-3-7-25/h1-15,22H,16-21,23-24H2,(H,37,38)(H2,33,39,40)"  
U7J  InChIKey          InChI                 1.03   PYCJQGYVMKZBRZ-UHFFFAOYSA-N  
U7J  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC(O)=O)CCc4ccccc4)cc1"  
U7J  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC(O)=O)CCc4ccccc4)cc1"  
U7J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc4ccccc4c3"  
U7J  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc4ccccc4c3"  
#   #
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
U7J  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine"  
U7J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[[2-[naphthalen-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxidanylidene-ethyl]-(2-phenylethyl)amino]propanoic 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
U7J  "Create component"  2020-04-29  RCSB  
U7J  "Initial release"   2020-06-24  RCSB  
##
