data_39H
#

_chem_comp.id                                   39H
_chem_comp.name                                 "2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H21 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        D67
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-07-10
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       387.431
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    39H
_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       4QM1
_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
39H  O16  O16  O  0  1  N  N  N   0.930  -1.317  23.302   4.962  -2.887   0.651  O16  39H   1  
39H  C9   C9   C  0  1  N  N  N   1.674  -0.955  24.225   4.358  -1.851   0.435  C9   39H   2  
39H  N10  N10  N  0  1  N  N  N   3.060  -1.004  24.075   3.023  -1.783   0.621  N10  39H   3  
39H  C17  C17  C  0  1  N  N  N   3.643  -1.482  22.831   2.306  -2.972   1.087  C17  39H   4  
39H  N11  N11  N  0  1  N  N  N   3.887  -0.601  25.118   2.308  -0.609   0.382  N11  39H   5  
39H  C8   C8   C  0  1  Y  N  N   1.143  -0.502  25.410   5.069  -0.653  -0.027  C8   39H   6  
39H  C15  C15  C  0  1  Y  N  N  -0.225  -0.449  25.569   6.447  -0.647  -0.237  C15  39H   7  
39H  C14  C14  C  0  1  Y  N  N  -0.751   0.006  26.761   7.064   0.505  -0.672  C14  39H   8  
39H  C13  C13  C  0  1  Y  N  N   0.091   0.404  27.786   6.327   1.660  -0.903  C13  39H   9  
39H  C12  C12  C  0  1  Y  N  N   1.462   0.348  27.625   4.965   1.678  -0.702  C12  39H  10  
39H  C7   C7   C  0  1  Y  N  N   1.983  -0.104  26.432   4.318   0.522  -0.262  C7   39H  11  
39H  C6   C6   C  0  1  N  N  N   3.351  -0.160  26.270   2.874   0.486  -0.033  C6   39H  12  
39H  C5   C5   C  0  1  N  N  N   4.245   0.270  27.392   2.042   1.719  -0.272  C5   39H  13  
39H  C1   C1   C  0  1  N  N  N   4.648  -0.950  28.163   0.598   1.420   0.040  C1   39H  14  
39H  O1   O1   O  0  1  N  N  N   3.799  -1.567  28.761   0.276   0.314   0.420  O1   39H  15  
39H  N1   N1   N  0  1  N  N  N   5.937  -1.259  28.120  -0.336   2.382  -0.102  N1   39H  16  
39H  C23  C23  C  0  1  Y  N  N   6.550  -2.311  28.720  -1.690   2.075   0.081  C23  39H  17  
39H  C18  C18  C  0  1  Y  N  N   7.912  -2.412  28.506  -2.553   3.031   0.613  C18  39H  18  
39H  C22  C22  C  0  1  Y  N  N   5.905  -3.262  29.515  -2.170   0.826  -0.271  C22  39H  19  
39H  C21  C21  C  0  1  Y  N  N   6.676  -4.280  30.070  -3.519   0.528  -0.086  C21  39H  20  
39H  C26  C26  C  0  1  Y  N  N   6.420  -5.459  30.946  -4.355  -0.644  -0.333  C26  39H  21  
39H  C30  C30  C  0  1  N  N  N   5.171  -5.988  31.579  -3.951  -1.976  -0.908  C30  39H  22  
39H  C29  C29  C  0  1  N  N  N   5.631  -6.847  32.755  -5.056  -2.994  -0.599  C29  39H  23  
39H  C28  C28  C  0  1  N  N  N   6.635  -7.925  32.355  -6.413  -2.404  -0.995  C28  39H  24  
39H  C27  C27  C  0  1  N  N  N   7.979  -7.349  31.947  -6.776  -1.265  -0.035  C27  39H  25  
39H  C25  C25  C  0  1  Y  N  N   7.728  -6.116  31.137  -5.600  -0.320   0.056  C25  39H  26  
39H  O24  O24  O  0  1  Y  N  N   8.610  -5.371  30.437  -5.615   0.939   0.522  O24  39H  27  
39H  C20  C20  C  0  1  Y  N  N   8.019  -4.360  29.847  -4.386   1.494   0.457  C20  39H  28  
39H  C19  C19  C  0  1  Y  N  N   8.664  -3.431  29.064  -3.887   2.744   0.799  C19  39H  29  
39H  H1   H1   H  0  1  N  N  N   4.740  -1.452  22.904   2.280  -2.976   2.177  H1   39H  30  
39H  H2   H2   H  0  1  N  N  N   3.316  -2.516  22.647   1.288  -2.958   0.698  H2   39H  31  
39H  H3   H3   H  0  1  N  N  N   3.313  -0.840  22.001   2.818  -3.867   0.733  H3   39H  32  
39H  H4   H4   H  0  1  N  N  N  -0.879  -0.761  24.768   7.028  -1.541  -0.059  H4   39H  33  
39H  H5   H5   H  0  1  N  N  N  -1.822   0.052  26.895   8.132   0.512  -0.834  H5   39H  34  
39H  H6   H6   H  0  1  N  N  N  -0.326   0.760  28.716   6.828   2.554  -1.243  H6   39H  35  
39H  H7   H7   H  0  1  N  N  N   2.118   0.655  28.426   4.400   2.580  -0.884  H7   39H  36  
39H  H8   H8   H  0  1  N  N  N   5.139   0.766  26.987   2.393   2.525   0.371  H8   39H  37  
39H  H9   H9   H  0  1  N  N  N   3.706   0.966  28.052   2.132   2.021  -1.316  H9   39H  38  
39H  H10  H10  H  0  1  N  N  N   6.523  -0.649  27.586  -0.069   3.286  -0.332  H10  39H  39  
39H  H11  H11  H  0  1  N  N  N   8.403  -1.676  27.887  -2.172   4.005   0.881  H11  39H  40  
39H  H12  H12  H  0  1  N  N  N   4.841  -3.209  29.694  -1.502   0.086  -0.688  H12  39H  41  
39H  H13  H13  H  0  1  N  N  N   4.541  -5.159  31.934  -3.827  -1.887  -1.987  H13  39H  42  
39H  H14  H14  H  0  1  N  N  N   4.605  -6.597  30.859  -3.016  -2.302  -0.454  H14  39H  43  
39H  H15  H15  H  0  1  N  N  N   6.101  -6.192  33.504  -4.878  -3.908  -1.165  H15  39H  44  
39H  H16  H16  H  0  1  N  N  N   4.750  -7.336  33.197  -5.055  -3.220   0.467  H16  39H  45  
39H  H17  H17  H  0  1  N  N  N   6.223  -8.493  31.508  -6.358  -2.017  -2.013  H17  39H  46  
39H  H18  H18  H  0  1  N  N  N   6.786  -8.600  33.210  -7.176  -3.180  -0.943  H18  39H  47  
39H  H19  H19  H  0  1  N  N  N   8.533  -8.084  31.345  -7.647  -0.731  -0.414  H19  39H  48  
39H  H20  H20  H  0  1  N  N  N   8.563  -7.094  32.843  -6.998  -1.674   0.950  H20  39H  49  
39H  H21  H21  H  0  1  N  N  N   9.728  -3.495  28.890  -4.547   3.492   1.213  H21  39H  50  
#   #
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
39H  C17  N10  SING  N  N   1  
39H  O16  C9   DOUB  N  N   2  
39H  N10  C9   SING  N  N   3  
39H  N10  N11  SING  N  N   4  
39H  C9   C8   SING  N  N   5  
39H  N11  C6   DOUB  N  N   6  
39H  C8   C15  DOUB  Y  N   7  
39H  C8   C7   SING  Y  N   8  
39H  C15  C14  SING  Y  N   9  
39H  C6   C7   SING  N  N  10  
39H  C6   C5   SING  N  N  11  
39H  C7   C12  DOUB  Y  N  12  
39H  C14  C13  DOUB  Y  N  13  
39H  C5   C1   SING  N  N  14  
39H  C12  C13  SING  Y  N  15  
39H  N1   C1   SING  N  N  16  
39H  N1   C23  SING  N  N  17  
39H  C1   O1   DOUB  N  N  18  
39H  C18  C23  DOUB  Y  N  19  
39H  C18  C19  SING  Y  N  20  
39H  C23  C22  SING  Y  N  21  
39H  C19  C20  DOUB  Y  N  22  
39H  C22  C21  DOUB  Y  N  23  
39H  C20  C21  SING  Y  N  24  
39H  C20  O24  SING  Y  N  25  
39H  C21  C26  SING  Y  N  26  
39H  O24  C25  SING  Y  N  27  
39H  C26  C25  DOUB  Y  N  28  
39H  C26  C30  SING  N  N  29  
39H  C25  C27  SING  N  N  30  
39H  C30  C29  SING  N  N  31  
39H  C27  C28  SING  N  N  32  
39H  C28  C29  SING  N  N  33  
39H  C17  H1   SING  N  N  34  
39H  C17  H2   SING  N  N  35  
39H  C17  H3   SING  N  N  36  
39H  C15  H4   SING  N  N  37  
39H  C14  H5   SING  N  N  38  
39H  C13  H6   SING  N  N  39  
39H  C12  H7   SING  N  N  40  
39H  C5   H8   SING  N  N  41  
39H  C5   H9   SING  N  N  42  
39H  N1   H10  SING  N  N  43  
39H  C18  H11  SING  N  N  44  
39H  C22  H12  SING  N  N  45  
39H  C30  H13  SING  N  N  46  
39H  C30  H14  SING  N  N  47  
39H  C29  H15  SING  N  N  48  
39H  C29  H16  SING  N  N  49  
39H  C28  H17  SING  N  N  50  
39H  C28  H18  SING  N  N  51  
39H  C27  H19  SING  N  N  52  
39H  C27  H20  SING  N  N  53  
39H  C19  H21  SING  N  N  54  
#   #
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
39H  SMILES            ACDLabs               12.01  "O=C2c1ccccc1C(=NN2C)CC(=O)Nc5cc3c(oc4c3CCCC4)cc5"  
39H  InChI             InChI                 1.03   "InChI=1S/C23H21N3O3/c1-26-23(28)17-8-3-2-6-15(17)19(25-26)13-22(27)24-14-10-11-21-18(12-14)16-7-4-5-9-20(16)29-21/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)"  
39H  InChIKey          InChI                 1.03   GMQDVIPGHXODOQ-UHFFFAOYSA-N  
39H  SMILES_CANONICAL  CACTVS                3.385  "CN1N=C(CC(=O)Nc2ccc3oc4CCCCc4c3c2)c5ccccc5C1=O"  
39H  SMILES            CACTVS                3.385  "CN1N=C(CC(=O)Nc2ccc3oc4CCCCc4c3c2)c5ccccc5C1=O"  
39H  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CN1C(=O)c2ccccc2C(=N1)CC(=O)Nc3ccc4c(c3)c5c(o4)CCCC5"  
39H  SMILES            "OpenEye OEToolkits"  1.7.6  "CN1C(=O)c2ccccc2C(=N1)CC(=O)Nc3ccc4c(c3)c5c(o4)CCCC5"  
#   #
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
39H  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide"  
39H  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "2-(3-methyl-4-oxidanylidene-phthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)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
39H  "Create component"  2014-07-10  RCSB  
39H  "Initial release"   2014-07-23  RCSB  
39H  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     39H
_pdbx_chem_comp_synonyms.name        D67
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
