data_FFZ # _chem_comp.id FFZ _chem_comp.name "3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type ? _chem_comp.formula "C28 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 2018-06-27 _chem_comp.pdbx_modified_date 2019-07-05 _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 455.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FFZ _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 FFZ C1 C1 C 0 1 N N N 122.858 13.198 65.930 0.189 5.943 0.028 C1 FFZ 1 FFZ C12 C2 C 0 1 Y N N 119.253 17.829 59.857 -6.592 -1.005 -0.016 C12 FFZ 2 FFZ C13 C3 C 0 1 Y N N 118.070 18.559 59.830 -6.734 -1.706 1.167 C13 FFZ 3 FFZ C16 C4 C 0 1 Y N N 117.982 15.858 59.290 -7.091 -2.993 -1.254 C16 FFZ 4 FFZ C17 C5 C 0 1 Y N N 119.195 16.467 59.585 -6.773 -1.648 -1.227 C17 FFZ 5 FFZ C10 C6 C 0 1 N N N 121.959 17.317 61.768 -4.245 1.853 0.018 C10 FFZ 6 FFZ C11 C7 C 0 1 N N N 120.572 18.509 60.156 -6.246 0.462 0.013 C11 FFZ 7 FFZ C14 C8 C 0 1 Y N N 116.861 17.943 59.538 -7.051 -3.051 1.140 C14 FFZ 8 FFZ C15 C9 C 0 1 Y N N 116.820 16.593 59.271 -7.227 -3.695 -0.071 C15 FFZ 9 FFZ C18 C10 C 0 1 N N N 119.983 10.521 60.696 2.859 0.141 -0.118 C18 FFZ 10 FFZ C19 C11 C 0 1 N N N 117.891 11.329 57.927 2.668 -3.467 0.351 C19 FFZ 11 FFZ C2 C12 C 0 1 Y N N 121.523 12.876 63.948 0.339 3.572 -0.018 C2 FFZ 12 FFZ C20 C13 C 0 1 N N N 116.837 11.950 58.840 2.295 -3.312 1.827 C20 FFZ 13 FFZ C21 C14 C 0 1 N N N 118.628 12.354 57.083 1.432 -3.886 -0.446 C21 FFZ 14 FFZ C22 C15 C 0 1 N N N 119.149 9.230 58.386 4.426 -2.104 -0.660 C22 FFZ 15 FFZ C23 C16 C 0 1 N N R 120.192 8.517 59.216 4.921 -0.754 -1.098 C23 FFZ 16 FFZ C24 C17 C 0 1 N N N 120.173 6.986 59.074 6.437 -0.691 -1.143 C24 FFZ 17 FFZ C25 C18 C 0 1 N N N 119.075 6.355 59.855 7.020 -0.593 0.235 C25 FFZ 18 FFZ C26 C19 C 0 1 N N N 118.465 6.956 60.855 6.331 -0.282 1.285 C26 FFZ 19 FFZ C27 C20 C 0 1 N N N 118.757 8.348 61.318 4.873 -0.004 1.279 C27 FFZ 20 FFZ C28 C21 C 0 1 N N S 120.016 8.984 60.681 4.367 0.305 -0.135 C28 FFZ 21 FFZ C3 C22 C 0 1 Y N N 121.297 11.513 64.139 1.719 3.719 -0.033 C3 FFZ 22 FFZ C4 C23 C 0 1 Y N N 120.805 10.728 63.107 2.535 2.609 -0.065 C4 FFZ 23 FFZ C5 C24 C 0 1 Y N N 120.531 11.284 61.859 1.979 1.324 -0.082 C5 FFZ 24 FFZ C6 C25 C 0 1 Y N N 120.747 12.650 61.659 0.596 1.164 -0.067 C6 FFZ 25 FFZ C7 C26 C 0 1 Y N N 121.232 13.453 62.691 -0.231 2.289 -0.028 C7 FFZ 26 FFZ C8 C27 C 0 1 N N N 121.473 14.844 62.449 -1.654 2.134 -0.012 C8 FFZ 27 FFZ C9 C28 C 0 1 N N N 121.729 15.973 62.169 -2.822 2.007 0.002 C9 FFZ 28 FFZ N1 N1 N 0 1 N N N 121.639 17.574 60.488 -4.789 0.620 -0.003 N1 FFZ 29 FFZ N2 N2 N 0 1 N N N 119.495 11.223 59.729 2.352 -1.053 -0.139 N2 FFZ 30 FFZ N3 N3 N 0 1 N N N 118.881 10.547 58.715 3.170 -2.190 -0.162 N3 FFZ 31 FFZ O1 O1 O 0 1 N N N 122.008 13.731 64.910 -0.459 4.669 0.013 O1 FFZ 32 FFZ O2 O2 O 0 1 N N N 122.441 18.133 62.554 -4.964 2.835 0.051 O2 FFZ 33 FFZ O3 O3 O 0 1 N N N 118.548 8.682 57.475 5.128 -3.089 -0.756 O3 FFZ 34 FFZ H1 H1 H 0 1 N N N 123.158 14.004 66.616 0.823 6.017 0.911 H1 FFZ 35 FFZ H2 H2 H 0 1 N N N 122.316 12.422 66.491 0.800 6.050 -0.868 H2 FFZ 36 FFZ H3 H3 H 0 1 N N N 123.754 12.758 65.468 -0.562 6.732 0.053 H3 FFZ 37 FFZ H4 H4 H 0 1 N N N 118.092 19.618 60.039 -6.597 -1.202 2.112 H4 FFZ 38 FFZ H5 H5 H 0 1 N N N 117.951 14.800 59.074 -7.233 -3.495 -2.199 H5 FFZ 39 FFZ H6 H6 H 0 1 N N N 120.100 15.878 59.603 -6.667 -1.099 -2.151 H6 FFZ 40 FFZ H7 H7 H 0 1 N N N 120.876 19.086 59.270 -6.675 0.954 -0.859 H7 FFZ 41 FFZ H8 H8 H 0 1 N N N 120.428 19.191 61.007 -6.649 0.912 0.920 H8 FFZ 42 FFZ H9 H9 H 0 1 N N N 115.951 18.524 59.520 -7.162 -3.598 2.064 H9 FFZ 43 FFZ H10 H10 H 0 1 N N N 115.879 16.113 59.047 -7.475 -4.746 -0.092 H10 FFZ 44 FFZ H11 H11 H 0 1 N N N 117.375 10.639 57.243 3.441 -4.228 0.250 H11 FFZ 45 FFZ H12 H12 H 0 1 N N N 116.342 11.158 59.421 1.522 -2.551 1.928 H12 FFZ 46 FFZ H13 H13 H 0 1 N N N 117.320 12.661 59.526 1.922 -4.263 2.209 H13 FFZ 47 FFZ H14 H14 H 0 1 N N N 116.089 12.479 58.230 3.176 -3.013 2.395 H14 FFZ 48 FFZ H15 H15 H 0 1 N N N 117.902 12.937 56.497 1.698 -3.997 -1.497 H15 FFZ 49 FFZ H16 H16 H 0 1 N N N 119.196 13.030 57.740 1.058 -4.837 -0.064 H16 FFZ 50 FFZ H17 H17 H 0 1 N N N 119.320 11.838 56.401 0.658 -3.125 -0.345 H17 FFZ 51 FFZ H18 H18 H 0 1 N N N 121.180 8.865 58.880 4.545 -0.552 -2.101 H18 FFZ 52 FFZ H19 H19 H 0 1 N N N 120.042 6.732 58.012 6.817 -1.590 -1.628 H19 FFZ 53 FFZ H20 H20 H 0 1 N N N 121.134 6.587 59.430 6.740 0.181 -1.721 H20 FFZ 54 FFZ H21 H21 H 0 1 N N N 118.763 5.356 59.589 8.074 -0.794 0.358 H21 FFZ 55 FFZ H22 H22 H 0 1 N N N 117.699 6.404 61.379 6.851 -0.223 2.229 H22 FFZ 56 FFZ H23 H23 H 0 1 N N N 118.898 8.325 62.409 4.342 -0.873 1.667 H23 FFZ 57 FFZ H24 H24 H 0 1 N N N 117.891 8.981 61.073 4.671 0.854 1.921 H24 FFZ 58 FFZ H25 H25 H 0 1 N N N 120.894 8.652 61.254 4.649 1.309 -0.454 H25 FFZ 59 FFZ H26 H26 H 0 1 N N N 121.507 11.065 65.099 2.155 4.707 -0.021 H26 FFZ 60 FFZ H27 H27 H 0 1 N N N 120.632 9.675 63.272 3.608 2.731 -0.078 H27 FFZ 61 FFZ H28 H28 H 0 1 N N N 120.536 13.089 60.695 0.165 0.174 -0.080 H28 FFZ 62 FFZ H29 H29 H 0 1 N N N 122.140 17.117 59.753 -4.217 -0.163 -0.030 H29 FFZ 63 # # 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 FFZ C21 C19 SING N N 1 FFZ O3 C22 DOUB N N 2 FFZ C19 N3 SING N N 3 FFZ C19 C20 SING N N 4 FFZ C22 N3 SING N N 5 FFZ C22 C23 SING N N 6 FFZ N3 N2 SING N N 7 FFZ C24 C23 SING N N 8 FFZ C24 C25 SING N N 9 FFZ C23 C28 SING N N 10 FFZ C15 C16 DOUB Y N 11 FFZ C15 C14 SING Y N 12 FFZ C16 C17 SING Y N 13 FFZ C14 C13 DOUB Y N 14 FFZ C17 C12 DOUB Y N 15 FFZ N2 C18 DOUB N N 16 FFZ C13 C12 SING Y N 17 FFZ C25 C26 DOUB N N 18 FFZ C12 C11 SING N N 19 FFZ C11 N1 SING N N 20 FFZ N1 C10 SING N N 21 FFZ C28 C18 SING N N 22 FFZ C28 C27 SING N N 23 FFZ C18 C5 SING N N 24 FFZ C26 C27 SING N N 25 FFZ C6 C5 DOUB Y N 26 FFZ C6 C7 SING Y N 27 FFZ C10 C9 SING N N 28 FFZ C10 O2 DOUB N N 29 FFZ C5 C4 SING Y N 30 FFZ C9 C8 TRIP N N 31 FFZ C8 C7 SING N N 32 FFZ C7 C2 DOUB Y N 33 FFZ C4 C3 DOUB Y N 34 FFZ C2 C3 SING Y N 35 FFZ C2 O1 SING N N 36 FFZ O1 C1 SING N N 37 FFZ C1 H1 SING N N 38 FFZ C1 H2 SING N N 39 FFZ C1 H3 SING N N 40 FFZ C13 H4 SING N N 41 FFZ C16 H5 SING N N 42 FFZ C17 H6 SING N N 43 FFZ C11 H7 SING N N 44 FFZ C11 H8 SING N N 45 FFZ C14 H9 SING N N 46 FFZ C15 H10 SING N N 47 FFZ C19 H11 SING N N 48 FFZ C20 H12 SING N N 49 FFZ C20 H13 SING N N 50 FFZ C20 H14 SING N N 51 FFZ C21 H15 SING N N 52 FFZ C21 H16 SING N N 53 FFZ C21 H17 SING N N 54 FFZ C23 H18 SING N N 55 FFZ C24 H19 SING N N 56 FFZ C24 H20 SING N N 57 FFZ C25 H21 SING N N 58 FFZ C26 H22 SING N N 59 FFZ C27 H23 SING N N 60 FFZ C27 H24 SING N N 61 FFZ C28 H25 SING N N 62 FFZ C3 H26 SING N N 63 FFZ C4 H27 SING N N 64 FFZ C6 H28 SING N N 65 FFZ N1 H29 SING N N 66 # # 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 FFZ SMILES ACDLabs 12.01 "COc3ccc(C=1C2C(C(N(C(C)C)N=1)=O)CC=CC2)cc3C#CC(=O)NCc4ccccc4" FFZ InChI InChI 1.03 "InChI=1S/C28H29N3O3/c1-19(2)31-28(33)24-12-8-7-11-23(24)27(30-31)22-13-15-25(34-3)21(17-22)14-16-26(32)29-18-20-9-5-4-6-10-20/h4-10,13,15,17,19,23-24H,11-12,18H2,1-3H3,(H,29,32)/t23-,24+/m0/s1" FFZ InChIKey InChI 1.03 CNKULZYKNGMIIR-BJKOFHAPSA-N FFZ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34" FFZ SMILES CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34" FFZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC" FFZ SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC" # # 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 FFZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-3-{2-methoxy-5-[(4aR,8aS)-4-oxo-3-(propan-2-yl)-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]phenyl}prop-2-ynamide" FFZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(phenylmethyl)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 FFZ "Create component" 2018-06-27 EBI FFZ "Other modification" 2018-07-03 EBI FFZ "Initial release" 2019-07-10 RCSB ##