data_U7A
#

_chem_comp.id                                   U7A
_chem_comp.name                                 "N~2~-(2-cyanoethyl)-N,N~2~-bis(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H34 N4 O3 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                       518.670
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U7A
_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       6WQ4
_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
U7A  C01   C1   C  0  1  Y  N  N  -24.959   2.187  15.567    5.914   0.827  -0.402  C01   U7A   1  
U7A  C02   C2   C  0  1  Y  N  N  -24.368   3.145  14.765    4.576   0.922  -0.738  C02   U7A   2  
U7A  C03   C3   C  0  1  Y  N  N  -25.119   4.149  14.194    3.749  -0.177  -0.598  C03   U7A   3  
U7A  C04   C4   C  0  1  Y  N  N  -26.489   4.209  14.402    4.260  -1.370  -0.123  C04   U7A   4  
U7A  C05   C5   C  0  1  Y  N  N  -27.088   3.254  15.215    5.598  -1.465   0.212  C05   U7A   5  
U7A  C06   C6   C  0  1  Y  N  N  -26.324   2.232  15.783    6.424  -0.366   0.073  C06   U7A   6  
U7A  C07   C7   C  0  1  N  N  N  -24.413   5.164  13.302    2.291  -0.074  -0.964  C07   U7A   7  
U7A  C08   C8   C  0  1  N  N  N  -24.466   6.587  13.867    1.488   0.366   0.262  C08   U7A   8  
U7A  C10   C9   C  0  1  N  N  N  -23.971   7.939  11.859   -0.736  -0.605   0.043  C10   U7A   9  
U7A  C11   C10  C  0  1  N  N  N  -22.194   7.612  13.651   -0.471   1.732  -0.597  C11   U7A  10  
U7A  C13   C11  C  0  1  N  N  N  -23.013   8.789  11.024   -2.194  -0.501  -0.323  C13   U7A  11  
U7A  C15   C12  C  0  1  N  N  N  -22.175   8.608  14.814   -0.969   2.577   0.577  C15   U7A  12  
U7A  C16   C13  C  0  1  Y  N  N  -22.431  10.031  14.306   -1.525   3.878   0.059  C16   U7A  13  
U7A  C17   C14  C  0  1  Y  N  N  -23.703  10.531  14.299   -2.863   3.973  -0.276  C17   U7A  14  
U7A  C18   C15  C  0  1  Y  N  N  -23.942  11.811  13.829   -3.373   5.166  -0.751  C18   U7A  15  
U7A  C19   C16  C  0  1  Y  N  N  -22.898  12.581  13.352   -2.546   6.265  -0.892  C19   U7A  16  
U7A  C20   C17  C  0  1  Y  N  N  -21.608  12.081  13.352   -1.209   6.170  -0.556  C20   U7A  17  
U7A  C21   C18  C  0  1  Y  N  N  -21.375  10.790  13.821   -0.699   4.978  -0.075  C21   U7A  18  
U7A  C22   C19  C  0  1  N  N  N  -24.456  10.567  10.419   -4.311  -1.671  -0.203  C22   U7A  19  
U7A  C23   C20  C  0  1  N  N  N  -22.512   9.890   9.027   -2.335  -2.822  -0.998  C23   U7A  20  
U7A  C24   C21  C  0  1  N  N  N  -22.430   9.042   7.737   -2.647  -4.209  -0.433  C24   U7A  21  
U7A  C25   C22  C  0  1  N  N  N  -24.931  11.656   9.429   -4.856  -0.897   0.999  C25   U7A  22  
U7A  C26   C23  C  0  1  Y  N  N  -25.557  12.854  10.171   -6.358  -0.826   0.912  C26   U7A  23  
U7A  C27   C24  C  0  1  Y  N  N  -24.743  13.785  10.810   -6.963   0.225   0.247  C27   U7A  24  
U7A  C28   C25  C  0  1  Y  N  N  -25.320  14.858  11.483   -8.341   0.290   0.166  C28   U7A  25  
U7A  C29   C26  C  0  1  Y  N  N  -26.706  14.983  11.521   -9.115  -0.695   0.750  C29   U7A  26  
U7A  C30   C27  C  0  1  Y  N  N  -27.507  14.050  10.881   -8.511  -1.746   1.414  C30   U7A  27  
U7A  C31   C28  C  0  1  Y  N  N  -26.939  12.986  10.209   -7.132  -1.814   1.491  C31   U7A  28  
U7A  C36   C29  C  0  1  N  N  N  -22.046   9.900   6.524   -2.147  -5.240  -1.358  C36   U7A  29  
U7A  N09   N1   N  0  1  N  N  N  -23.537   7.410  13.110    0.070   0.467  -0.093  N09   U7A  30  
U7A  N14   N2   N  0  1  N  N  N  -23.624   9.469   9.887   -2.852  -1.794  -0.086  N14   U7A  31  
U7A  N35   N3   N  0  1  N  N  N  -26.600  -0.489  16.218    8.272  -0.076   2.093  N35   U7A  32  
U7A  N37   N4   N  0  1  N  N  N  -21.758  10.545   5.626   -1.762  -6.035  -2.072  N37   U7A  33  
U7A  O12   O1   O  0  1  N  N  N  -25.079   7.726  11.490   -0.288  -1.652   0.460  O12   U7A  34  
U7A  O33   O2   O  0  1  N  N  N  -26.533   1.173  18.175    8.469  -1.866   0.405  O33   U7A  35  
U7A  O34   O3   O  0  1  N  N  N  -28.540   1.159  16.657    8.800   0.525  -0.242  O34   U7A  36  
U7A  S32   S1   S  0  1  N  N  N  -27.093   0.974  16.819    8.131  -0.489   0.495  S32   U7A  37  
U7A  H011  H1   H  0  0  N  N  N  -24.360   1.411  16.021    6.561   1.685  -0.514  H011  U7A  38  
U7A  H021  H2   H  0  0  N  N  N  -23.304   3.106  14.584    4.178   1.854  -1.109  H021  U7A  39  
U7A  H041  H3   H  0  0  N  N  N  -27.081   4.985  13.940    3.614  -2.229  -0.014  H041  U7A  40  
U7A  H051  H4   H  0  0  N  N  N  -28.149   3.302  15.408    5.997  -2.398   0.583  H051  U7A  41  
U7A  H071  H5   H  0  0  N  N  N  -24.896   5.160  12.314    2.167   0.659  -1.761  H071  U7A  42  
U7A  H072  H6   H  0  0  N  N  N  -23.359   4.867  13.196    1.932  -1.045  -1.304  H072  U7A  43  
U7A  H082  H7   H  0  0  N  N  N  -24.176   6.578  14.928    1.612  -0.367   1.059  H082  U7A  44  
U7A  H081  H8   H  0  0  N  N  N  -25.485   6.989  13.769    1.847   1.337   0.602  H081  U7A  45  
U7A  H111  H9   H  0  0  N  N  N  -21.808   6.646  14.008   -1.299   1.528  -1.275  H111  U7A  46  
U7A  H112  H10  H  0  0  N  N  N  -21.544   7.993  12.849    0.310   2.274  -1.130  H112  U7A  47  
U7A  H132  H11  H  0  0  N  N  N  -22.218   8.132  10.642   -2.669   0.265   0.290  H132  U7A  48  
U7A  H131  H12  H  0  0  N  N  N  -22.572   9.553  11.682   -2.287  -0.234  -1.375  H131  U7A  49  
U7A  H152  H13  H  0  0  N  N  N  -22.958   8.335  15.537   -1.750   2.034   1.110  H152  U7A  50  
U7A  H151  H14  H  0  0  N  N  N  -21.192   8.571  15.307   -0.140   2.780   1.256  H151  U7A  51  
U7A  H171  H15  H  0  0  N  N  N  -24.522   9.927  14.660   -3.509   3.114  -0.167  H171  U7A  52  
U7A  H181  H16  H  0  0  N  N  N  -24.946  12.209  13.835   -4.418   5.240  -1.014  H181  U7A  53  
U7A  H191  H17  H  0  0  N  N  N  -23.090  13.576  12.978   -2.945   7.197  -1.264  H191  U7A  54  
U7A  H201  H18  H  0  0  N  N  N  -20.789  12.686  12.992   -0.562   7.028  -0.666  H201  U7A  55  
U7A  H211  H19  H  0  0  N  N  N  -20.376  10.381  13.807    0.346   4.904   0.187  H211  U7A  56  
U7A  H222  H20  H  0  0  N  N  N  -23.873  11.070  11.205   -4.758  -2.665  -0.227  H222  U7A  57  
U7A  H221  H21  H  0  0  N  N  N  -25.354  10.113  10.863   -4.558  -1.139  -1.121  H221  U7A  58  
U7A  H231  H22  H  0  0  N  N  N  -21.570   9.782   9.585   -1.256  -2.707  -1.102  H231  U7A  59  
U7A  H232  H23  H  0  0  N  N  N  -22.655  10.945   8.751   -2.807  -2.713  -1.974  H232  U7A  60  
U7A  H242  H24  H  0  0  N  N  N  -23.410   8.578   7.551   -2.161  -4.324   0.536  H242  U7A  61  
U7A  H241  H25  H  0  0  N  N  N  -21.672   8.256   7.873   -3.725  -4.319  -0.314  H241  U7A  62  
U7A  H252  H26  H  0  0  N  N  N  -25.682  11.222   8.752   -4.569  -1.406   1.920  H252  U7A  63  
U7A  H251  H27  H  0  0  N  N  N  -24.069  12.008   8.843   -4.443   0.112   0.998  H251  U7A  64  
U7A  H271  H28  H  0  0  N  N  N  -23.669  13.675  10.784   -6.358   0.995  -0.209  H271  U7A  65  
U7A  H281  H29  H  0  0  N  N  N  -24.696  15.590  11.973   -8.813   1.112  -0.352  H281  U7A  66  
U7A  H291  H30  H  0  0  N  N  N  -27.158  15.809  12.050  -10.192  -0.643   0.688  H291  U7A  67  
U7A  H301  H31  H  0  0  N  N  N  -28.581  14.156  10.908   -9.116  -2.515   1.871  H301  U7A  68  
U7A  H311  H32  H  0  0  N  N  N  -27.567  12.259   9.715   -6.660  -2.637   2.006  H311  U7A  69  
U7A  H351  H34  H  0  0  N  N  N  -27.002  -1.226  16.762    7.484   0.170   2.601  H351  U7A  70  
U7A  H352  H35  H  0  0  N  N  N  -26.898  -0.576  15.267    9.143  -0.082   2.520  H352  U7A  71  
#   #
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
U7A  N37  C36   TRIP  N  N   1  
U7A  C36  C24   SING  N  N   2  
U7A  C24  C23   SING  N  N   3  
U7A  C23  N14   SING  N  N   4  
U7A  C25  C26   SING  N  N   5  
U7A  C25  C22   SING  N  N   6  
U7A  N14  C22   SING  N  N   7  
U7A  N14  C13   SING  N  N   8  
U7A  C26  C31   DOUB  Y  N   9  
U7A  C26  C27   SING  Y  N  10  
U7A  C31  C30   SING  Y  N  11  
U7A  C27  C28   DOUB  Y  N  12  
U7A  C30  C29   DOUB  Y  N  13  
U7A  C13  C10   SING  N  N  14  
U7A  C28  C29   SING  Y  N  15  
U7A  O12  C10   DOUB  N  N  16  
U7A  C10  N09   SING  N  N  17  
U7A  N09  C11   SING  N  N  18  
U7A  N09  C08   SING  N  N  19  
U7A  C07  C08   SING  N  N  20  
U7A  C07  C03   SING  N  N  21  
U7A  C20  C19   DOUB  Y  N  22  
U7A  C20  C21   SING  Y  N  23  
U7A  C19  C18   SING  Y  N  24  
U7A  C11  C15   SING  N  N  25  
U7A  C21  C16   DOUB  Y  N  26  
U7A  C18  C17   DOUB  Y  N  27  
U7A  C03  C04   DOUB  Y  N  28  
U7A  C03  C02   SING  Y  N  29  
U7A  C17  C16   SING  Y  N  30  
U7A  C16  C15   SING  N  N  31  
U7A  C04  C05   SING  Y  N  32  
U7A  C02  C01   DOUB  Y  N  33  
U7A  C05  C06   DOUB  Y  N  34  
U7A  C01  C06   SING  Y  N  35  
U7A  C06  S32   SING  N  N  36  
U7A  N35  S32   SING  N  N  37  
U7A  O34  S32   DOUB  N  N  38  
U7A  S32  O33   DOUB  N  N  39  
U7A  C01  H011  SING  N  N  40  
U7A  C02  H021  SING  N  N  41  
U7A  C04  H041  SING  N  N  42  
U7A  C05  H051  SING  N  N  43  
U7A  C07  H071  SING  N  N  44  
U7A  C07  H072  SING  N  N  45  
U7A  C08  H082  SING  N  N  46  
U7A  C08  H081  SING  N  N  47  
U7A  C11  H111  SING  N  N  48  
U7A  C11  H112  SING  N  N  49  
U7A  C13  H132  SING  N  N  50  
U7A  C13  H131  SING  N  N  51  
U7A  C15  H152  SING  N  N  52  
U7A  C15  H151  SING  N  N  53  
U7A  C17  H171  SING  N  N  54  
U7A  C18  H181  SING  N  N  55  
U7A  C19  H191  SING  N  N  56  
U7A  C20  H201  SING  N  N  57  
U7A  C21  H211  SING  N  N  58  
U7A  C22  H222  SING  N  N  59  
U7A  C22  H221  SING  N  N  60  
U7A  C23  H231  SING  N  N  61  
U7A  C23  H232  SING  N  N  62  
U7A  C24  H242  SING  N  N  63  
U7A  C24  H241  SING  N  N  64  
U7A  C25  H252  SING  N  N  65  
U7A  C25  H251  SING  N  N  66  
U7A  C27  H271  SING  N  N  67  
U7A  C28  H281  SING  N  N  68  
U7A  C29  H291  SING  N  N  69  
U7A  C30  H301  SING  N  N  70  
U7A  C31  H311  SING  N  N  71  
U7A  N35  H351  SING  N  N  72  
U7A  N35  H352  SING  N  N  73  
#   #
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
U7A  SMILES            ACDLabs               12.01  "c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCC#N)=O)CCc3ccccc3)S(N)(=O)=O"  
U7A  InChI             InChI                 1.03   "InChI=1S/C29H34N4O3S/c30-19-7-20-32(21-16-25-8-3-1-4-9-25)24-29(34)33(22-17-26-10-5-2-6-11-26)23-18-27-12-14-28(15-13-27)37(31,35)36/h1-6,8-15H,7,16-18,20-24H2,(H2,31,35,36)"  
U7A  InChIKey          InChI                 1.03   XZPNEWBDLFUWEA-UHFFFAOYSA-N  
U7A  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)CN(CCC#N)CCc3ccccc3)cc1"  
U7A  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)CN(CCC#N)CCc3ccccc3)cc1"  
U7A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCN(CCC#N)CC(=O)N(CCc2ccccc2)CCc3ccc(cc3)S(=O)(=O)N"  
U7A  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCN(CCC#N)CC(=O)N(CCc2ccccc2)CCc3ccc(cc3)S(=O)(=O)N"  
#   #
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
U7A  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~2~-(2-cyanoethyl)-N,N~2~-bis(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide"  
U7A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[2-cyanoethyl(2-phenylethyl)amino]-~{N}-(2-phenylethyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U7A  "Create component"  2020-04-29  RCSB  
U7A  "Initial release"   2020-06-24  RCSB  
##
