data_D7F
#

_chem_comp.id                                   D7F
_chem_comp.name                                 "6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H26 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-12
_chem_comp.pdbx_modified_date                   2020-07-03
_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                       394.464
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    D7F
_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       6KEJ
_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
D7F  C4   C1   C  0  1  Y  N  N  -12.049   7.179  -1.225   5.567   0.034  -0.360  C4   D7F   1  
D7F  C14  C2   C  0  1  Y  N  N   -4.975   7.490   1.933  -2.155  -0.364   0.633  C14  D7F   2  
D7F  C5   C3   C  0  1  Y  N  N  -11.453   8.188  -2.002   5.321  -1.322  -0.313  C5   D7F   3  
D7F  C6   C4   C  0  1  Y  N  N  -10.065   8.539  -1.823   4.031  -1.819  -0.134  C6   D7F   4  
D7F  C11  C5   C  0  1  Y  N  N   -6.978   7.765   0.059   0.531  -1.027   0.312  C11  D7F   5  
D7F  C7   C6   C  0  1  N  N  N  -11.590   5.503   0.579   4.378   2.395  -0.219  C7   D7F   6  
D7F  C8   C7   C  0  1  N  N  N   -9.512   5.994   0.887   2.306   1.581   0.052  C8   D7F   7  
D7F  C9   C8   C  0  1  N  N  N   -8.298   5.931   1.403   0.961   1.537   0.222  C9   D7F   8  
D7F  C10  C9   C  0  1  Y  N  N   -7.203   6.977   1.182   0.136   0.317   0.345  C10  D7F   9  
D7F  C12  C10  C  0  1  Y  N  N   -5.774   8.428  -0.107  -0.424  -2.022   0.441  C12  D7F  10  
D7F  C13  C11  C  0  1  Y  N  N   -4.771   8.304   0.827  -1.758  -1.694   0.599  C13  D7F  11  
D7F  N1   N1   N  0  1  N  N  N  -10.530   5.273   1.206   3.080   2.726  -0.053  N1   D7F  12  
D7F  N2   N2   N  0  1  N  N  N   -0.739   7.636   3.766  -6.164   0.048  -0.280  N2   D7F  13  
D7F  C3   C12  C  0  1  Y  N  N  -11.300   6.530  -0.310   4.508   0.934  -0.227  C3   D7F  14  
D7F  C1   C13  C  0  1  Y  N  N   -9.273   7.855  -0.871   2.964  -0.940  -0.001  C1   D7F  15  
D7F  C15  C14  C  0  1  Y  N  N   -6.159   6.788   2.077  -1.212   0.642   0.506  C15  D7F  16  
D7F  C16  C15  C  0  1  N  N  N  -10.453   4.245   2.246   2.564   4.096   0.008  C16  D7F  17  
D7F  C17  C16  C  0  1  N  N  N  -10.280  10.141  -3.540   4.962  -4.004  -0.236  C17  D7F  18  
D7F  C18  C17  C  0  1  N  N  N   -2.861   8.068   2.688  -4.385  -1.139   0.913  C18  D7F  19  
D7F  C19  C18  C  0  1  N  N  N   -1.570   7.267   2.634  -5.814  -0.596   0.993  C19  D7F  20  
D7F  C2   C19  C  0  1  Y  N  N   -9.942   6.889  -0.159   3.209   0.424  -0.054  C2   D7F  21  
D7F  C20  C20  C  0  1  N  N  N   -0.151   6.473   4.434  -6.463  -0.953  -1.312  C20  D7F  22  
D7F  C21  C21  C  0  1  N  N  N   -0.350   5.163   3.659  -6.578  -0.264  -2.673  C21  D7F  23  
D7F  C22  C22  C  0  1  N  N  N    0.288   8.620   3.398  -7.288   0.978  -0.107  C22  D7F  24  
D7F  C23  C23  C  0  1  N  N  N    0.451   8.794   1.884  -6.817   2.208   0.671  C23  D7F  25  
D7F  O1   O1   O  0  1  N  N  N   -7.952   8.275  -0.793   1.771  -1.572   0.167  O1   D7F  26  
D7F  O2   O2   O  0  1  N  N  N  -12.640   4.965   0.710   5.296   3.185  -0.342  O2   D7F  27  
D7F  O3   O3   O  0  1  N  N  N   -9.447   9.535  -2.583   3.818  -3.161  -0.091  O3   D7F  28  
D7F  O4   O4   O  0  1  N  N  N   -3.899   7.144   2.736  -3.468  -0.050   0.789  O4   D7F  29  
D7F  H1   H1   H  0  1  N  N  N  -13.091   6.927  -1.359   6.575   0.398  -0.495  H1   D7F  30  
D7F  H2   H2   H  0  1  N  N  N  -12.042   8.707  -2.743   6.144  -2.013  -0.417  H2   D7F  31  
D7F  H3   H3   H  0  1  N  N  N   -8.061   5.081   2.025   0.445   2.484   0.282  H3   D7F  32  
D7F  H4   H4   H  0  1  N  N  N   -5.621   9.048  -0.978  -0.125  -3.059   0.416  H4   D7F  33  
D7F  H5   H5   H  0  1  N  N  N   -3.838   8.833   0.701  -2.496  -2.477   0.698  H5   D7F  34  
D7F  H7   H7   H  0  1  N  N  N   -6.271   6.088   2.892  -1.519   1.678   0.532  H7   D7F  35  
D7F  H8   H8   H  0  1  N  N  N   -9.434   4.216   2.659   3.389   4.800  -0.101  H8   D7F  36  
D7F  H9   H9   H  0  1  N  N  N  -11.168   4.481   3.048   1.846   4.249  -0.797  H9   D7F  37  
D7F  H10  H10  H  0  1  N  N  N  -10.700   3.265   1.812   2.074   4.257   0.968  H10  D7F  38  
D7F  H11  H11  H  0  1  N  N  N   -9.713  10.908  -4.088   5.671  -3.795   0.565  H11  D7F  39  
D7F  H12  H12  H  0  1  N  N  N  -10.642   9.379  -4.246   4.653  -5.048  -0.183  H12  D7F  40  
D7F  H13  H13  H  0  1  N  N  N  -11.137  10.610  -3.035   5.435  -3.814  -1.199  H13  D7F  41  
D7F  H14  H14  H  0  1  N  N  N   -2.876   8.703   3.586  -4.160  -1.702   1.819  H14  D7F  42  
D7F  H15  H15  H  0  1  N  N  N   -2.955   8.698   1.791  -4.293  -1.793   0.046  H15  D7F  43  
D7F  H16  H16  H  0  1  N  N  N   -1.800   6.192   2.680  -5.881   0.133   1.800  H16  D7F  44  
D7F  H17  H17  H  0  1  N  N  N   -1.037   7.488   1.697  -6.504  -1.417   1.187  H17  D7F  45  
D7F  H18  H18  H  0  1  N  N  N   -0.617   6.367   5.425  -5.662  -1.692  -1.345  H18  D7F  46  
D7F  H19  H19  H  0  1  N  N  N    0.928   6.648   4.553  -7.405  -1.449  -1.075  H19  D7F  47  
D7F  H20  H20  H  0  1  N  N  N    0.114   4.334   4.214  -5.637   0.231  -2.910  H20  D7F  48  
D7F  H21  H21  H  0  1  N  N  N   -1.426   4.968   3.539  -6.800  -1.007  -3.439  H21  D7F  49  
D7F  H22  H22  H  0  1  N  N  N    0.120   5.248   2.668  -7.379   0.474  -2.640  H22  D7F  50  
D7F  H23  H23  H  0  1  N  N  N    1.251   8.292   3.817  -7.658   1.287  -1.085  H23  D7F  51  
D7F  H24  H24  H  0  1  N  N  N    0.011   9.592   3.833  -8.088   0.484   0.444  H24  D7F  52  
D7F  H25  H25  H  0  1  N  N  N    1.232   9.542   1.682  -6.393   1.895   1.625  H25  D7F  53  
D7F  H26  H26  H  0  1  N  N  N    0.739   7.833   1.433  -6.059   2.736   0.092  H26  D7F  54  
D7F  H27  H27  H  0  1  N  N  N   -0.501   9.132   1.449  -7.664   2.871   0.850  H27  D7F  55  
#   #
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
D7F  C17  O3   SING  N  N   1  
D7F  O3   C6   SING  N  N   2  
D7F  C5   C6   DOUB  Y  N   3  
D7F  C5   C4   SING  Y  N   4  
D7F  C6   C1   SING  Y  N   5  
D7F  C4   C3   DOUB  Y  N   6  
D7F  C1   O1   SING  N  N   7  
D7F  C1   C2   DOUB  Y  N   8  
D7F  O1   C11  SING  N  N   9  
D7F  C3   C2   SING  Y  N  10  
D7F  C3   C7   SING  N  N  11  
D7F  C2   C8   SING  N  N  12  
D7F  C12  C11  DOUB  Y  N  13  
D7F  C12  C13  SING  Y  N  14  
D7F  C11  C10  SING  Y  N  15  
D7F  C7   O2   DOUB  N  N  16  
D7F  C7   N1   SING  N  N  17  
D7F  C13  C14  DOUB  Y  N  18  
D7F  C8   N1   SING  N  N  19  
D7F  C8   C9   DOUB  N  N  20  
D7F  C10  C9   SING  N  N  21  
D7F  C10  C15  DOUB  Y  N  22  
D7F  N1   C16  SING  N  N  23  
D7F  C23  C22  SING  N  N  24  
D7F  C14  C15  SING  Y  N  25  
D7F  C14  O4   SING  N  N  26  
D7F  C19  C18  SING  N  N  27  
D7F  C19  N2   SING  N  N  28  
D7F  C18  O4   SING  N  N  29  
D7F  C22  N2   SING  N  N  30  
D7F  C21  C20  SING  N  N  31  
D7F  N2   C20  SING  N  N  32  
D7F  C4   H1   SING  N  N  33  
D7F  C5   H2   SING  N  N  34  
D7F  C9   H3   SING  N  N  35  
D7F  C12  H4   SING  N  N  36  
D7F  C13  H5   SING  N  N  37  
D7F  C15  H7   SING  N  N  38  
D7F  C16  H8   SING  N  N  39  
D7F  C16  H9   SING  N  N  40  
D7F  C16  H10  SING  N  N  41  
D7F  C17  H11  SING  N  N  42  
D7F  C17  H12  SING  N  N  43  
D7F  C17  H13  SING  N  N  44  
D7F  C18  H14  SING  N  N  45  
D7F  C18  H15  SING  N  N  46  
D7F  C19  H16  SING  N  N  47  
D7F  C19  H17  SING  N  N  48  
D7F  C20  H18  SING  N  N  49  
D7F  C20  H19  SING  N  N  50  
D7F  C21  H20  SING  N  N  51  
D7F  C21  H21  SING  N  N  52  
D7F  C21  H22  SING  N  N  53  
D7F  C22  H23  SING  N  N  54  
D7F  C22  H24  SING  N  N  55  
D7F  C23  H25  SING  N  N  56  
D7F  C23  H26  SING  N  N  57  
D7F  C23  H27  SING  N  N  58  
#   #
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
D7F  InChI             InChI                 1.03   "InChI=1S/C23H26N2O4/c1-5-25(6-2)11-12-28-16-7-9-19-15(13-16)14-18-21-17(23(26)24(18)3)8-10-20(27-4)22(21)29-19/h7-10,13-14H,5-6,11-12H2,1-4H3"  
D7F  InChIKey          InChI                 1.03   GATTUJGPZVMLAL-UHFFFAOYSA-N  
D7F  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)CCOc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34"  
D7F  SMILES            CACTVS                3.385  "CCN(CC)CCOc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34"  
D7F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(CC)CCOc1ccc2c(c1)C=C3c4c(ccc(c4O2)OC)C(=O)N3C"  
D7F  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(CC)CCOc1ccc2c(c1)C=C3c4c(ccc(c4O2)OC)C(=O)N3C"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
D7F  "Create component"  2019-07-12  PDBJ  
D7F  "Initial release"   2020-07-08  RCSB  
##
