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 ? ##