data_E6Z # _chem_comp.id E6Z _chem_comp.name " 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-22 _chem_comp.pdbx_modified_date 2019-03-15 _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 419.516 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6Z _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 6FTM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 E6Z C1 C1 C 0 1 N N N 135.128 93.820 69.530 5.298 3.482 -0.411 C1 E6Z 1 E6Z C10 C2 C 0 1 N N N 134.816 95.887 63.917 5.671 -2.505 0.234 C10 E6Z 2 E6Z C11 C3 C 0 1 N N N 136.242 88.889 65.415 -0.635 1.188 0.170 C11 E6Z 3 E6Z C12 C4 C 0 1 N N N 135.389 87.504 62.215 -3.008 -1.575 0.078 C12 E6Z 4 E6Z C13 C5 C 0 1 N N N 135.804 88.659 61.302 -2.420 -2.632 1.035 C13 E6Z 5 E6Z C14 C6 C 0 1 N N N 135.535 88.481 59.812 -3.317 -3.840 1.023 C14 E6Z 6 E6Z C15 C7 C 0 1 N N N 134.067 88.480 59.536 -2.852 -4.909 0.016 C15 E6Z 7 E6Z C16 C8 C 0 1 N N N 133.397 87.195 59.897 -2.386 -4.306 -1.324 C16 E6Z 8 E6Z C17 C9 C 0 1 N N N 132.959 87.066 61.329 -3.282 -3.194 -1.797 C17 E6Z 9 E6Z C18 C10 C 0 1 N N N 133.910 87.418 62.474 -2.693 -1.852 -1.316 C18 E6Z 10 E6Z C19 C11 C 0 1 N N N 137.126 86.739 63.860 -3.300 0.721 0.860 C19 E6Z 11 E6Z C2 C12 C 0 1 Y N N 135.350 92.532 67.507 3.552 1.894 -0.138 C2 E6Z 12 E6Z C20 C13 C 0 1 N N R 137.949 87.086 65.075 -2.713 2.075 1.124 C20 E6Z 13 E6Z C21 C14 C 0 1 N N N 138.729 85.888 65.658 -3.766 3.169 1.092 C21 E6Z 14 E6Z C22 C15 C 0 1 N N N 137.900 85.036 66.565 -4.173 3.493 -0.314 C22 E6Z 15 E6Z C23 C16 C 0 1 N N N 136.723 85.401 67.053 -3.503 3.126 -1.358 C23 E6Z 16 E6Z C24 C17 C 0 1 N N N 136.062 86.709 66.754 -2.231 2.327 -1.309 C24 E6Z 17 E6Z C25 C18 C 0 1 N N S 137.016 87.760 66.113 -1.610 2.349 0.093 C25 E6Z 18 E6Z C3 C19 C 0 1 Y N N 135.678 91.376 68.201 2.658 2.953 -0.208 C3 E6Z 19 E6Z C4 C20 C 0 1 Y N N 135.977 90.211 67.524 1.303 2.725 -0.109 C4 E6Z 20 E6Z C5 C21 C 0 1 Y N N 135.943 90.162 66.133 0.816 1.424 0.064 C5 E6Z 21 E6Z C6 C22 C 0 1 Y N N 135.611 91.324 65.418 1.704 0.353 0.136 C6 E6Z 22 E6Z C7 C23 C 0 1 Y N N 135.313 92.511 66.092 3.076 0.583 0.029 C7 E6Z 23 E6Z C8 C24 C 0 1 N N N 135.020 93.704 65.344 3.997 -0.512 0.102 C8 E6Z 24 E6Z C9 C25 C 0 1 N N N 134.868 94.686 64.684 4.751 -1.410 0.162 C9 E6Z 25 E6Z N1 N1 N 0 1 N N N 134.988 95.823 62.569 5.212 -3.760 0.406 N1 E6Z 26 E6Z N2 N2 N 0 1 N N N 135.808 88.774 64.206 -1.094 -0.014 0.336 N2 E6Z 27 E6Z N3 N3 N 0 1 N N N 136.121 87.635 63.500 -2.470 -0.260 0.434 N3 E6Z 28 E6Z O1 O1 O 0 1 N N N 135.065 93.733 68.105 4.885 2.125 -0.236 O1 E6Z 29 E6Z O2 O2 O 0 1 N N N 134.577 96.911 64.552 6.867 -2.301 0.141 O2 E6Z 30 E6Z O3 O3 O 0 1 N N N 137.354 85.732 63.209 -4.484 0.512 1.017 O3 E6Z 31 E6Z H1 H1 H 0 1 N N N 134.874 94.842 69.847 4.864 3.878 -1.329 H1 E6Z 32 E6Z H2 H2 H 0 1 N N N 134.413 93.111 69.972 4.960 4.077 0.437 H2 E6Z 33 E6Z H3 H3 H 0 1 N N N 136.146 93.574 69.868 6.385 3.526 -0.475 H3 E6Z 34 E6Z H4 H4 H 0 1 N N N 135.705 86.567 61.733 -4.091 -1.557 0.198 H4 E6Z 35 E6Z H5 H5 H 0 1 N N N 136.886 88.814 61.430 -1.421 -2.914 0.700 H5 E6Z 36 E6Z H6 H6 H 0 1 N N N 135.263 89.558 61.634 -2.365 -2.223 2.044 H6 E6Z 37 E6Z H7 H7 H 0 1 N N N 135.965 87.525 59.479 -3.332 -4.278 2.021 H7 E6Z 38 E6Z H8 H8 H 0 1 N N N 136.006 89.307 59.259 -4.327 -3.526 0.761 H8 E6Z 39 E6Z H9 H9 H 0 1 N N N 133.602 89.291 60.117 -2.027 -5.470 0.454 H9 E6Z 40 E6Z H10 H10 H 0 1 N N N 133.914 88.664 58.462 -3.677 -5.595 -0.176 H10 E6Z 41 E6Z H11 H11 H 0 1 N N N 132.506 87.088 59.261 -1.375 -3.918 -1.202 H11 E6Z 42 E6Z H12 H12 H 0 1 N N N 134.100 86.376 59.684 -2.372 -5.093 -2.078 H12 E6Z 43 E6Z H13 H13 H 0 1 N N N 132.075 87.710 61.446 -3.332 -3.202 -2.885 H13 E6Z 44 E6Z H14 H14 H 0 1 N N N 132.668 86.015 61.475 -4.280 -3.326 -1.380 H14 E6Z 45 E6Z H15 H15 H 0 1 N N N 133.596 88.399 62.859 -3.093 -1.049 -1.934 H15 E6Z 46 E6Z H16 H16 H 0 1 N N N 133.767 86.655 63.254 -1.609 -1.880 -1.434 H16 E6Z 47 E6Z H17 H17 H 0 1 N N N 138.691 87.839 64.770 -2.247 2.068 2.110 H17 E6Z 48 E6Z H18 H18 H 0 1 N N N 139.089 85.266 64.825 -4.641 2.838 1.650 H18 E6Z 49 E6Z H19 H19 H 0 1 N N N 139.588 86.273 66.227 -3.362 4.066 1.562 H19 E6Z 50 E6Z H20 H20 H 0 1 N N N 138.284 84.064 66.839 -5.077 4.064 -0.464 H20 E6Z 51 E6Z H21 H21 H 0 1 N N N 136.210 84.712 67.707 -3.875 3.425 -2.327 H21 E6Z 52 E6Z H22 H22 H 0 1 N N N 135.670 87.123 67.695 -2.451 1.290 -1.564 H22 E6Z 53 E6Z H23 H23 H 0 1 N N N 135.229 86.526 66.059 -1.526 2.732 -2.034 H23 E6Z 54 E6Z H24 H24 H 0 1 N N N 137.637 88.198 66.909 -1.109 3.295 0.298 H24 E6Z 55 E6Z H25 H25 H 0 1 N N N 135.699 91.388 69.281 3.026 3.959 -0.341 H25 E6Z 56 E6Z H26 H26 H 0 1 N N N 136.241 89.324 68.081 0.613 3.554 -0.165 H26 E6Z 57 E6Z H27 H27 H 0 1 N N N 135.586 91.300 64.339 1.331 -0.652 0.265 H27 E6Z 58 E6Z H28 H28 H 0 1 N N N 134.922 96.654 62.017 5.835 -4.502 0.455 H28 E6Z 59 E6Z H29 H29 H 0 1 N N N 135.180 94.945 62.131 4.259 -3.922 0.480 H29 E6Z 60 # # 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 E6Z C15 C14 SING N N 1 E6Z C15 C16 SING N N 2 E6Z C14 C13 SING N N 3 E6Z C16 C17 SING N N 4 E6Z C13 C12 SING N N 5 E6Z C17 C18 SING N N 6 E6Z C12 C18 SING N N 7 E6Z C12 N3 SING N N 8 E6Z N1 C10 SING N N 9 E6Z O3 C19 DOUB N N 10 E6Z N3 C19 SING N N 11 E6Z N3 N2 SING N N 12 E6Z C19 C20 SING N N 13 E6Z C10 O2 DOUB N N 14 E6Z C10 C9 SING N N 15 E6Z N2 C11 DOUB N N 16 E6Z C9 C8 TRIP N N 17 E6Z C20 C21 SING N N 18 E6Z C20 C25 SING N N 19 E6Z C8 C7 SING N N 20 E6Z C11 C25 SING N N 21 E6Z C11 C5 SING N N 22 E6Z C6 C7 DOUB Y N 23 E6Z C6 C5 SING Y N 24 E6Z C21 C22 SING N N 25 E6Z C7 C2 SING Y N 26 E6Z C25 C24 SING N N 27 E6Z C5 C4 DOUB Y N 28 E6Z C22 C23 DOUB N N 29 E6Z C24 C23 SING N N 30 E6Z C2 O1 SING N N 31 E6Z C2 C3 DOUB Y N 32 E6Z C4 C3 SING Y N 33 E6Z O1 C1 SING N N 34 E6Z C1 H1 SING N N 35 E6Z C1 H2 SING N N 36 E6Z C1 H3 SING N N 37 E6Z C12 H4 SING N N 38 E6Z C13 H5 SING N N 39 E6Z C13 H6 SING N N 40 E6Z C14 H7 SING N N 41 E6Z C14 H8 SING N N 42 E6Z C15 H9 SING N N 43 E6Z C15 H10 SING N N 44 E6Z C16 H11 SING N N 45 E6Z C16 H12 SING N N 46 E6Z C17 H13 SING N N 47 E6Z C17 H14 SING N N 48 E6Z C18 H15 SING N N 49 E6Z C18 H16 SING N N 50 E6Z C20 H17 SING N N 51 E6Z C21 H18 SING N N 52 E6Z C21 H19 SING N N 53 E6Z C22 H20 SING N N 54 E6Z C23 H21 SING N N 55 E6Z C24 H22 SING N N 56 E6Z C24 H23 SING N N 57 E6Z C25 H24 SING N N 58 E6Z C3 H25 SING N N 59 E6Z C4 H26 SING N N 60 E6Z C6 H27 SING N N 61 E6Z N1 H28 SING N N 62 E6Z N1 H29 SING N N 63 # # 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 E6Z InChI InChI 1.03 "InChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1" E6Z InChIKey InChI 1.03 YALZXZYFCQHHIY-LEWJYISDSA-N E6Z SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CC=CC[C@H]24" E6Z SMILES CACTVS 3.385 "COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24" E6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4" E6Z SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4" # _pdbx_chem_comp_identifier.comp_id E6Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]prop-2-ynamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E6Z "Create component" 2018-02-22 EBI E6Z "Other modification" 2018-02-22 EBI E6Z "Initial release" 2019-03-20 RCSB ##