data_7TB
#

_chem_comp.id                                   7TB
_chem_comp.name                                 "2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbonylamino]benzoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H43 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2022-03-01
_chem_comp.pdbx_modified_date                   2022-04-29
_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                       483.663
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7TB
_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       7WLK
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
7TB  C10  C1   C  0  1  N  N  N  137.094  127.796  136.318   -8.907  -1.052  -1.387  C10  7TB   1  
7TB  C13  C2   C  0  1  N  N  N  136.926  130.932  138.418   -7.037  -2.884  -2.504  C13  7TB   2  
7TB  C15  C3   C  0  1  N  N  N  132.404  141.135  141.080    6.968  -2.368  -0.084  C15  7TB   3  
7TB  C20  C4   C  0  1  N  N  N  132.576  138.611  141.201    5.417  -0.410  -0.131  C20  7TB   4  
7TB  C21  C5   C  0  1  N  N  N  134.244  144.569  140.704    9.978  -4.768  -0.168  C21  7TB   5  
7TB  C22  C6   C  0  1  Y  N  N  133.943  129.080  141.440   -3.073   0.253   1.168  C22  7TB   6  
7TB  C24  C7   C  0  1  N  N  N  135.572  145.103  141.325   10.070  -6.285   0.008  C24  7TB   7  
7TB  C26  C8   C  0  1  Y  N  N  133.536  130.205  140.733   -3.309   1.309   0.282  C26  7TB   8  
7TB  C28  C9   C  0  1  Y  N  N  133.273  131.402  142.814   -1.015   1.979   0.487  C28  7TB   9  
7TB  C08  C10  C  0  1  N  N  N  135.200  128.887  137.435   -7.742  -1.077   0.710  C08  7TB  10  
7TB  C09  C11  C  0  1  N  N  N  137.487  129.629  137.822   -7.175  -2.666  -0.996  C09  7TB  11  
7TB  C11  C12  C  0  1  N  N  N  136.429  130.054  135.713   -6.615  -0.350  -1.279  C11  7TB  12  
7TB  C12  C13  C  0  1  N  N  N  135.257  127.728  138.500   -6.424  -1.437   1.400  C12  7TB  13  
7TB  C14  C14  C  0  1  N  N  N  136.241  127.264  135.126   -9.910  -2.106  -0.915  C14  7TB  14  
7TB  C16  C15  C  0  1  N  N  N  132.944  142.408  140.363    8.427  -2.809  -0.215  C16  7TB  15  
7TB  C17  C16  C  0  1  N  N  N  133.119  139.899  140.506    6.876  -0.851  -0.261  C17  7TB  16  
7TB  C18  C17  C  0  1  N  N  N  134.313  127.792  140.669   -4.167  -0.669   1.526  C18  7TB  17  
7TB  C19  C18  C  0  1  N  N  N  133.889  143.188  141.330    8.519  -4.326  -0.038  C19  7TB  18  
7TB  C23  C19  C  0  1  N  N  N  133.682  138.037  142.114    5.325   1.107  -0.307  C23  7TB  19  
7TB  C25  C20  C  0  1  Y  N  N  134.012  129.114  142.828   -1.798   0.070   1.710  C25  7TB  20  
7TB  C27  C21  C  0  1  Y  N  N  133.050  136.395  143.727    3.705   2.845  -0.318  C27  7TB  21  
7TB  C29  C22  C  0  1  Y  N  N  133.672  130.279  143.520   -0.778   0.930   1.369  C29  7TB  22  
7TB  C30  C23  C  0  1  Y  N  N  133.197  131.365  141.423   -2.284   2.164  -0.054  C30  7TB  23  
7TB  C31  C24  C  0  1  Y  N  N  133.155  135.105  144.314    2.392   3.322  -0.210  C31  7TB  24  
7TB  C32  C25  C  0  1  N  N  N  133.731  133.880  143.530    1.281   2.385   0.042  C32  7TB  25  
7TB  C33  C26  C  0  1  Y  N  N  132.512  137.437  144.467    4.742   3.735  -0.554  C33  7TB  26  
7TB  C34  C27  C  0  1  Y  N  N  132.725  134.891  145.601    2.141   4.690  -0.342  C34  7TB  27  
7TB  C35  C28  C  0  1  Y  N  N  132.080  137.219  145.766    4.480   5.084  -0.683  C35  7TB  28  
7TB  C36  C29  C  0  1  Y  N  N  132.190  135.947  146.341    3.183   5.560  -0.577  C36  7TB  29  
7TB  N06  N1   N  1  1  N  N  N  136.556  129.090  136.819   -7.610  -1.286  -0.738  N06  7TB  30  
7TB  N07  N2   N  0  1  N  N  N  132.893  132.643  143.521    0.019   2.847   0.145  N07  7TB  31  
7TB  O02  O1   O  0  1  N  N  N  134.059  127.712  139.273   -5.396  -0.491   1.003  O02  7TB  32  
7TB  O03  O2   O  0  1  N  N  N  133.464  136.649  142.401    3.962   1.519  -0.185  O03  7TB  33  
7TB  O04  O3   O  0  1  N  N  N  134.798  126.879  141.236   -3.960  -1.589   2.293  O04  7TB  34  
7TB  O05  O4   O  0  1  N  N  N  134.767  133.936  142.971    1.503   1.195   0.157  O05  7TB  35  
7TB  H1   H1   H  0  1  N  N  N  137.074  127.058  137.133   -8.789  -1.120  -2.468  H1   7TB  36  
7TB  H2   H2   H  0  1  N  N  N  138.131  127.943  135.982   -9.271  -0.059  -1.123  H2   7TB  37  
7TB  H3   H3   H  0  1  N  N  N  137.629  131.326  139.166   -6.299  -2.189  -2.905  H3   7TB  38  
7TB  H4   H4   H  0  1  N  N  N  136.790  131.673  137.616   -6.715  -3.907  -2.695  H4   7TB  39  
7TB  H5   H5   H  0  1  N  N  N  135.957  130.728  138.897   -8.000  -2.710  -2.985  H5   7TB  40  
7TB  H6   H6   H  0  1  N  N  N  132.601  141.208  142.160    6.369  -2.860  -0.851  H6   7TB  41  
7TB  H7   H7   H  0  1  N  N  N  131.321  141.047  140.910    6.592  -2.642   0.901  H7   7TB  42  
7TB  H8   H8   H  0  1  N  N  N  131.691  138.861  141.804    4.819  -0.902  -0.897  H8   7TB  43  
7TB  H9   H9   H  0  1  N  N  N  132.302  137.867  140.439    5.041  -0.684   0.855  H9   7TB  44  
7TB  H10  H10  H  0  1  N  N  N  133.432  145.283  140.908   10.576  -4.276   0.598  H10  7TB  45  
7TB  H11  H11  H  0  1  N  N  N  134.368  144.456  139.617   10.354  -4.494  -1.154  H11  7TB  46  
7TB  H12  H12  H  0  1  N  N  N  135.819  146.078  140.880   11.109  -6.599  -0.085  H12  7TB  47  
7TB  H13  H13  H  0  1  N  N  N  135.449  145.217  142.412    9.694  -6.559   0.994  H13  7TB  48  
7TB  H14  H14  H  0  1  N  N  N  136.385  144.390  141.121    9.471  -6.777  -0.758  H14  7TB  49  
7TB  H15  H15  H  0  1  N  N  N  133.483  130.179  139.655   -4.293   1.453  -0.138  H15  7TB  50  
7TB  H16  H16  H  0  1  N  N  N  134.881  129.818  137.927   -8.540  -1.711   1.098  H16  7TB  51  
7TB  H17  H17  H  0  1  N  N  N  134.479  128.622  136.648   -7.981  -0.032   0.906  H17  7TB  52  
7TB  H18  H18  H  0  1  N  N  N  137.623  128.890  138.626   -7.913  -3.360  -0.594  H18  7TB  53  
7TB  H19  H19  H  0  1  N  N  N  138.456  129.835  137.345   -6.213  -2.839  -0.514  H19  7TB  54  
7TB  H20  H20  H  0  1  N  N  N  136.031  131.004  136.098   -6.863   0.664  -0.967  H20  7TB  55  
7TB  H21  H21  H  0  1  N  N  N  137.417  130.227  135.262   -5.626  -0.614  -0.904  H21  7TB  56  
7TB  H22  H22  H  0  1  N  N  N  135.744  129.651  134.952   -6.618  -0.407  -2.368  H22  7TB  57  
7TB  H23  H23  H  0  1  N  N  N  135.369  126.764  137.982   -6.557  -1.397   2.481  H23  7TB  58  
7TB  H24  H24  H  0  1  N  N  N  136.117  127.888  139.166   -6.124  -2.443   1.108  H24  7TB  59  
7TB  H25  H25  H  0  1  N  N  N  136.658  126.309  134.774   -9.546  -3.099  -1.179  H25  7TB  60  
7TB  H26  H26  H  0  1  N  N  N  135.203  127.111  135.457  -10.028  -2.038   0.166  H26  7TB  61  
7TB  H27  H27  H  0  1  N  N  N  136.260  127.997  134.306  -10.873  -1.932  -1.397  H27  7TB  62  
7TB  H28  H28  H  0  1  N  N  N  133.503  142.113  139.463    8.803  -2.535  -1.201  H28  7TB  63  
7TB  H29  H29  H  0  1  N  N  N  132.100  143.053  140.076    9.025  -2.317   0.552  H29  7TB  64  
7TB  H30  H30  H  0  1  N  N  N  132.932  139.838  139.424    7.474  -0.359   0.506  H30  7TB  65  
7TB  H31  H31  H  0  1  N  N  N  134.201  139.985  140.687    7.252  -0.577  -1.247  H31  7TB  66  
7TB  H32  H32  H  0  1  N  N  N  133.382  143.341  142.294    7.920  -4.819  -0.805  H32  7TB  67  
7TB  H33  H33  H  0  1  N  N  N  134.811  142.609  141.489    8.143  -4.601   0.948  H33  7TB  68  
7TB  H34  H34  H  0  1  N  N  N  134.654  138.149  141.611    5.923   1.599   0.459  H34  7TB  69  
7TB  H35  H35  H  0  1  N  N  N  133.692  138.599  143.059    5.701   1.381  -1.293  H35  7TB  70  
7TB  H36  H36  H  0  1  N  N  N  134.329  128.237  143.373   -1.612  -0.744   2.395  H36  7TB  71  
7TB  H37  H37  H  0  1  N  N  N  133.720  130.304  144.599    0.208   0.789   1.787  H37  7TB  72  
7TB  H38  H38  H  0  1  N  N  N  132.874  132.240  140.878   -2.465   2.980  -0.739  H38  7TB  73  
7TB  H39  H39  H  0  1  N  N  N  132.429  138.421  144.030    5.756   3.372  -0.638  H39  7TB  74  
7TB  H40  H40  H  0  1  N  N  N  132.801  133.907  146.040    1.132   5.065  -0.261  H40  7TB  75  
7TB  H41  H41  H  0  1  N  N  N  131.657  138.033  146.336    5.291   5.773  -0.867  H41  7TB  76  
7TB  H42  H42  H  0  1  N  N  N  131.861  135.783  147.357    2.988   6.617  -0.679  H42  7TB  77  
7TB  H43  H43  H  0  1  N  N  N  132.027  132.655  144.021   -0.168   3.785  -0.020  H43  7TB  78  
#   #
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
7TB  C14  C10  SING  N  N   1  
7TB  C11  N06  SING  N  N   2  
7TB  C10  N06  SING  N  N   3  
7TB  N06  C08  SING  N  N   4  
7TB  N06  C09  SING  N  N   5  
7TB  C08  C12  SING  N  N   6  
7TB  C09  C13  SING  N  N   7  
7TB  C12  O02  SING  N  N   8  
7TB  O02  C18  SING  N  N   9  
7TB  C16  C15  SING  N  N  10  
7TB  C16  C19  SING  N  N  11  
7TB  C17  C15  SING  N  N  12  
7TB  C17  C20  SING  N  N  13  
7TB  C18  O04  DOUB  N  N  14  
7TB  C18  C22  SING  N  N  15  
7TB  C21  C24  SING  N  N  16  
7TB  C21  C19  SING  N  N  17  
7TB  C26  C30  DOUB  Y  N  18  
7TB  C26  C22  SING  Y  N  19  
7TB  C20  C23  SING  N  N  20  
7TB  C30  C28  SING  Y  N  21  
7TB  C22  C25  DOUB  Y  N  22  
7TB  C23  O03  SING  N  N  23  
7TB  O03  C27  SING  N  N  24  
7TB  C28  C29  DOUB  Y  N  25  
7TB  C28  N07  SING  N  N  26  
7TB  C25  C29  SING  Y  N  27  
7TB  O05  C32  DOUB  N  N  28  
7TB  N07  C32  SING  N  N  29  
7TB  C32  C31  SING  N  N  30  
7TB  C27  C31  DOUB  Y  N  31  
7TB  C27  C33  SING  Y  N  32  
7TB  C31  C34  SING  Y  N  33  
7TB  C33  C35  DOUB  Y  N  34  
7TB  C34  C36  DOUB  Y  N  35  
7TB  C35  C36  SING  Y  N  36  
7TB  C10  H1   SING  N  N  37  
7TB  C10  H2   SING  N  N  38  
7TB  C13  H3   SING  N  N  39  
7TB  C13  H4   SING  N  N  40  
7TB  C13  H5   SING  N  N  41  
7TB  C15  H6   SING  N  N  42  
7TB  C15  H7   SING  N  N  43  
7TB  C20  H8   SING  N  N  44  
7TB  C20  H9   SING  N  N  45  
7TB  C21  H10  SING  N  N  46  
7TB  C21  H11  SING  N  N  47  
7TB  C24  H12  SING  N  N  48  
7TB  C24  H13  SING  N  N  49  
7TB  C24  H14  SING  N  N  50  
7TB  C26  H15  SING  N  N  51  
7TB  C08  H16  SING  N  N  52  
7TB  C08  H17  SING  N  N  53  
7TB  C09  H18  SING  N  N  54  
7TB  C09  H19  SING  N  N  55  
7TB  C11  H20  SING  N  N  56  
7TB  C11  H21  SING  N  N  57  
7TB  C11  H22  SING  N  N  58  
7TB  C12  H23  SING  N  N  59  
7TB  C12  H24  SING  N  N  60  
7TB  C14  H25  SING  N  N  61  
7TB  C14  H26  SING  N  N  62  
7TB  C14  H27  SING  N  N  63  
7TB  C16  H28  SING  N  N  64  
7TB  C16  H29  SING  N  N  65  
7TB  C17  H30  SING  N  N  66  
7TB  C17  H31  SING  N  N  67  
7TB  C19  H32  SING  N  N  68  
7TB  C19  H33  SING  N  N  69  
7TB  C23  H34  SING  N  N  70  
7TB  C23  H35  SING  N  N  71  
7TB  C25  H36  SING  N  N  72  
7TB  C29  H37  SING  N  N  73  
7TB  C30  H38  SING  N  N  74  
7TB  C33  H39  SING  N  N  75  
7TB  C34  H40  SING  N  N  76  
7TB  C35  H41  SING  N  N  77  
7TB  C36  H42  SING  N  N  78  
7TB  N07  H43  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
7TB  InChI             InChI                 1.03   "InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1"  
7TB  InChIKey          InChI                 1.03   NQHNLNLJPDMBFN-UHFFFAOYSA-O  
7TB  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC"  
7TB  SMILES            CACTVS                3.385  "CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC"  
7TB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC"  
7TB  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC"  
#
_pdbx_chem_comp_identifier.comp_id          7TB
_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       "diethyl-methyl-[2-[4-[(2-octoxyphenyl)carbonylamino]phenyl]carbonyloxyethyl]azanium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7TB  "Create component"  2022-03-01  PDBJ  
7TB  "Initial release"   2022-05-04  RCSB  
##
