data_OWJ # _chem_comp.id OWJ _chem_comp.name "(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H32 N6 O3" _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 2020-06-12 _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 548.635 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OWJ _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 6PR8 _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 OWJ C29 C1 C 0 1 N N N -1.840 33.239 -9.235 6.591 -3.601 -0.033 C29 OWJ 1 OWJ C30 C2 C 0 1 Y N N -3.420 32.321 -7.052 4.757 -1.763 0.715 C30 OWJ 2 OWJ C31 C3 C 0 1 Y N N -4.154 31.929 -5.984 3.849 -0.800 1.126 C31 OWJ 3 OWJ C32 C4 C 0 1 N N N -3.702 30.733 -5.161 4.285 0.281 2.081 C32 OWJ 4 OWJ C34 C5 C 0 1 Y N N -5.815 29.476 -5.890 6.153 1.605 1.049 C34 OWJ 5 OWJ C39 C6 C 0 1 Y N N -4.514 28.603 -4.095 3.928 2.436 0.815 C39 OWJ 6 OWJ C02 C7 C 0 1 N N N -8.110 36.762 -5.290 -1.498 -0.953 -0.805 C02 OWJ 7 OWJ C05 C8 C 0 1 N N N -9.626 35.336 -2.215 -2.522 2.175 0.411 C05 OWJ 8 OWJ C06 C9 C 0 1 Y N N -10.275 36.583 -1.750 -3.553 2.441 -0.610 C06 OWJ 9 OWJ C07 C10 C 0 1 Y N N -10.588 36.766 -0.360 -3.920 3.747 -0.932 C07 OWJ 10 OWJ C08 C11 C 0 1 Y N N -11.187 37.918 0.064 -4.886 3.967 -1.892 C08 OWJ 11 OWJ C09 C12 C 0 1 Y N N -11.504 38.927 -0.856 -5.488 2.899 -2.534 C09 OWJ 12 OWJ C10 C13 C 0 1 Y N N -11.211 38.760 -2.165 -5.128 1.599 -2.218 C10 OWJ 13 OWJ C11 C14 C 0 1 Y N N -10.580 37.537 -2.619 -4.167 1.366 -1.261 C11 OWJ 14 OWJ C12 C15 C 0 1 N N S -10.257 37.347 -4.088 -3.763 -0.040 -0.895 C12 OWJ 15 OWJ C13 C16 C 0 1 Y N N -11.578 36.891 -4.764 -4.676 -0.565 0.183 C13 OWJ 16 OWJ C14 C17 C 0 1 Y N N -11.747 36.918 -6.147 -4.474 -0.198 1.500 C14 OWJ 17 OWJ C15 C18 C 0 1 Y N N -12.982 36.497 -6.721 -5.311 -0.680 2.489 C15 OWJ 18 OWJ C16 C19 C 0 1 N N N -13.152 36.525 -8.179 -5.090 -0.279 3.924 C16 OWJ 19 OWJ C17 C20 C 0 1 Y N N -14.042 36.055 -5.890 -6.351 -1.528 2.160 C17 OWJ 20 OWJ C18 C21 C 0 1 Y N N -13.864 36.036 -4.508 -6.554 -1.896 0.843 C18 OWJ 21 OWJ C19 C22 C 0 1 N N N -14.974 35.572 -3.571 -7.688 -2.822 0.485 C19 OWJ 22 OWJ C20 C23 C 0 1 Y N N -12.626 36.456 -3.951 -5.720 -1.410 -0.146 C20 OWJ 23 OWJ C21 C24 C 0 1 N N N -6.891 35.848 -5.499 -0.122 -0.921 -0.314 C21 OWJ 24 OWJ C22 C25 C 0 1 N N N -7.020 34.551 -6.040 0.760 -1.861 -0.715 C22 OWJ 25 OWJ C23 C26 C 0 1 Y N N -5.751 33.778 -6.413 2.144 -1.829 -0.221 C23 OWJ 26 OWJ C24 C27 C 0 1 Y N N -4.996 34.176 -7.510 3.066 -2.797 -0.645 C24 OWJ 27 OWJ C26 C28 C 0 1 N N N -6.205 35.083 -9.426 2.836 -3.488 -2.907 C26 OWJ 28 OWJ C27 C29 C 0 1 Y N N -3.843 33.477 -7.854 4.371 -2.759 -0.166 C27 OWJ 29 OWJ C33 C30 C 0 1 Y N N -4.702 29.582 -5.048 4.802 1.462 1.301 C33 OWJ 30 OWJ C36 C31 C 0 1 Y N N -6.461 27.516 -4.822 5.723 3.563 -0.090 C36 OWJ 31 OWJ C41 C32 C 0 1 Y N N -5.338 32.656 -5.630 2.551 -0.826 0.666 C41 OWJ 32 OWJ N03 N1 N 0 1 N N N -9.131 36.446 -4.275 -2.379 -0.014 -0.405 N03 OWJ 33 OWJ N04 N2 N 0 1 N N N -9.010 35.334 -3.480 -1.977 0.997 0.481 N04 OWJ 34 OWJ N35 N3 N 0 1 Y N N -6.667 28.436 -5.741 6.576 2.654 0.359 N35 OWJ 35 OWJ N37 N4 N 0 1 N N N -7.350 26.457 -4.682 6.205 4.645 -0.806 N37 OWJ 36 OWJ N38 N5 N 0 1 Y N N -5.408 27.590 -4.005 4.421 3.463 0.130 N38 OWJ 37 OWJ N40 N6 N 0 1 N N N -3.355 28.637 -3.169 2.565 2.333 1.043 N40 OWJ 38 OWJ O01 O1 O 0 1 N N N -8.230 37.771 -5.979 -1.849 -1.827 -1.577 O01 OWJ 39 OWJ O25 O2 O 0 1 N N N -5.410 35.298 -8.291 2.686 -3.769 -1.514 O25 OWJ 40 OWJ O28 O3 O 0 1 N N N -3.074 33.883 -8.970 5.269 -3.700 -0.564 O28 OWJ 41 OWJ H1 H1 H 0 1 N N N -1.382 33.679 -10.133 7.026 -2.642 -0.317 H1 OWJ 42 OWJ H2 H2 H 0 1 N N N -1.165 33.372 -8.377 6.553 -3.674 1.054 H2 OWJ 43 OWJ H3 H3 H 0 1 N N N -2.015 32.166 -9.401 7.204 -4.410 -0.430 H3 OWJ 44 OWJ H4 H4 H 0 1 N N N -2.521 31.783 -7.315 5.773 -1.734 1.082 H4 OWJ 45 OWJ H5 H5 H 0 1 N N N -2.783 30.337 -5.619 3.435 0.592 2.689 H5 OWJ 46 OWJ H6 H6 H 0 1 N N N -3.481 31.088 -4.144 5.074 -0.101 2.728 H6 OWJ 47 OWJ H7 H7 H 0 1 N N N -5.992 30.219 -6.653 6.857 0.871 1.414 H7 OWJ 48 OWJ H8 H8 H 0 1 N N N -9.625 34.449 -1.598 -2.217 2.956 1.092 H8 OWJ 49 OWJ H9 H9 H 0 1 N N N -10.349 35.990 0.352 -3.451 4.581 -0.431 H9 OWJ 50 OWJ H10 H10 H 0 1 N N N -11.417 38.052 1.111 -5.174 4.977 -2.144 H10 OWJ 51 OWJ H11 H11 H 0 1 N N N -11.981 39.836 -0.520 -6.243 3.080 -3.285 H11 OWJ 52 OWJ H12 H12 H 0 1 N N N -11.448 39.540 -2.874 -5.602 0.770 -2.721 H12 OWJ 53 OWJ H13 H13 H 0 1 N N N -9.995 38.330 -4.506 -3.829 -0.681 -1.775 H13 OWJ 54 OWJ H14 H14 H 0 1 N N N -10.943 37.258 -6.783 -3.661 0.465 1.757 H14 OWJ 55 OWJ H15 H15 H 0 1 N N N -12.836 35.561 -8.604 -5.656 0.627 4.140 H15 OWJ 56 OWJ H16 H16 H 0 1 N N N -14.210 36.703 -8.421 -5.425 -1.082 4.581 H16 OWJ 57 OWJ H17 H17 H 0 1 N N N -12.537 37.332 -8.604 -4.029 -0.092 4.090 H17 OWJ 58 OWJ H18 H18 H 0 1 N N N -14.978 35.736 -6.324 -7.006 -1.905 2.933 H18 OWJ 59 OWJ H19 H19 H 0 1 N N N -14.885 34.488 -3.405 -8.581 -2.236 0.268 H19 OWJ 60 OWJ H20 H20 H 0 1 N N N -14.886 36.099 -2.609 -7.416 -3.407 -0.393 H20 OWJ 61 OWJ H21 H21 H 0 1 N N N -15.952 35.794 -4.023 -7.888 -3.492 1.321 H21 OWJ 62 OWJ H22 H22 H 0 1 N N N -12.494 36.438 -2.879 -5.881 -1.693 -1.176 H22 OWJ 63 OWJ H23 H23 H 0 1 N N N -5.911 36.208 -5.225 0.189 -0.146 0.370 H23 OWJ 64 OWJ H24 H24 H 0 1 N N N -7.995 34.111 -6.188 0.449 -2.637 -1.400 H24 OWJ 65 OWJ H25 H25 H 0 1 N N N -6.430 36.047 -9.905 2.240 -2.613 -3.168 H25 OWJ 66 OWJ H26 H26 H 0 1 N N N -5.665 34.439 -10.135 3.885 -3.293 -3.128 H26 OWJ 67 OWJ H27 H27 H 0 1 N N N -7.144 34.594 -9.128 2.496 -4.345 -3.489 H27 OWJ 68 OWJ H28 H28 H 0 1 N N N -5.919 32.355 -4.770 1.848 -0.073 0.990 H28 OWJ 69 OWJ H29 H29 H 0 1 N N N -8.085 26.547 -5.354 5.592 5.318 -1.140 H29 OWJ 70 OWJ H30 H30 H 0 1 N N N -6.867 25.594 -4.830 7.157 4.730 -0.974 H30 OWJ 71 OWJ H31 H31 H 0 1 N N N -3.393 27.847 -2.557 1.964 3.014 0.702 H31 OWJ 72 OWJ H32 H32 H 0 1 N N N -2.506 28.609 -3.697 2.212 1.581 1.544 H32 OWJ 73 # # 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 OWJ C26 O25 SING N N 1 OWJ C29 O28 SING N N 2 OWJ O28 C27 SING N N 3 OWJ O25 C24 SING N N 4 OWJ C16 C15 SING N N 5 OWJ C27 C24 DOUB Y N 6 OWJ C27 C30 SING Y N 7 OWJ C24 C23 SING Y N 8 OWJ C30 C31 DOUB Y N 9 OWJ C15 C14 DOUB Y N 10 OWJ C15 C17 SING Y N 11 OWJ C23 C22 SING N N 12 OWJ C23 C41 DOUB Y N 13 OWJ C14 C13 SING Y N 14 OWJ C22 C21 DOUB N E 15 OWJ C31 C41 SING Y N 16 OWJ C31 C32 SING N N 17 OWJ O01 C02 DOUB N N 18 OWJ C34 N35 DOUB Y N 19 OWJ C34 C33 SING Y N 20 OWJ C17 C18 DOUB Y N 21 OWJ N35 C36 SING Y N 22 OWJ C21 C02 SING N N 23 OWJ C02 N03 SING N N 24 OWJ C32 C33 SING N N 25 OWJ C33 C39 DOUB Y N 26 OWJ C36 N37 SING N N 27 OWJ C36 N38 DOUB Y N 28 OWJ C13 C12 SING N N 29 OWJ C13 C20 DOUB Y N 30 OWJ C18 C20 SING Y N 31 OWJ C18 C19 SING N N 32 OWJ N03 C12 SING N N 33 OWJ N03 N04 SING N N 34 OWJ C39 N38 SING Y N 35 OWJ C39 N40 SING N N 36 OWJ C12 C11 SING N N 37 OWJ N04 C05 DOUB N N 38 OWJ C11 C10 DOUB Y N 39 OWJ C11 C06 SING Y N 40 OWJ C05 C06 SING N N 41 OWJ C10 C09 SING Y N 42 OWJ C06 C07 DOUB Y N 43 OWJ C09 C08 DOUB Y N 44 OWJ C07 C08 SING Y N 45 OWJ C29 H1 SING N N 46 OWJ C29 H2 SING N N 47 OWJ C29 H3 SING N N 48 OWJ C30 H4 SING N N 49 OWJ C32 H5 SING N N 50 OWJ C32 H6 SING N N 51 OWJ C34 H7 SING N N 52 OWJ C05 H8 SING N N 53 OWJ C07 H9 SING N N 54 OWJ C08 H10 SING N N 55 OWJ C09 H11 SING N N 56 OWJ C10 H12 SING N N 57 OWJ C12 H13 SING N N 58 OWJ C14 H14 SING N N 59 OWJ C16 H15 SING N N 60 OWJ C16 H16 SING N N 61 OWJ C16 H17 SING N N 62 OWJ C17 H18 SING N N 63 OWJ C19 H19 SING N N 64 OWJ C19 H20 SING N N 65 OWJ C19 H21 SING N N 66 OWJ C20 H22 SING N N 67 OWJ C21 H23 SING N N 68 OWJ C22 H24 SING N N 69 OWJ C26 H25 SING N N 70 OWJ C26 H26 SING N N 71 OWJ C26 H27 SING N N 72 OWJ C41 H28 SING N N 73 OWJ N37 H29 SING N N 74 OWJ N37 H30 SING N N 75 OWJ N40 H31 SING N N 76 OWJ N40 H32 SING N N 77 # # 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 OWJ SMILES ACDLabs 12.01 "COc4cc(cc([C@H]=[C@H]C(N1C(c2c(C=N1)cccc2)c3cc(cc(c3)C)C)=O)c4OC)Cc5cnc(N)nc5N" OWJ InChI InChI 1.03 "InChI=1S/C32H32N6O3/c1-19-11-20(2)13-24(12-19)29-26-8-6-5-7-23(26)18-36-38(29)28(39)10-9-22-14-21(16-27(40-3)30(22)41-4)15-25-17-35-32(34)37-31(25)33/h5-14,16-18,29H,15H2,1-4H3,(H4,33,34,35,37)/b10-9+/t29-/m0/s1" OWJ InChIKey InChI 1.03 YJNMFIWPSJEFDR-MOGHOSLNSA-N OWJ SMILES_CANONICAL CACTVS 3.385 "COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3c5cc(C)cc(C)c5)c1OC" OWJ SMILES CACTVS 3.385 "COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3c5cc(C)cc(C)c5)c1OC" OWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)[C@H]2c3ccccc3C=NN2C(=O)/C=C/c4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)C" OWJ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)C2c3ccccc3C=NN2C(=O)C=Cc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)C" # # 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 OWJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one" OWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1~{S})-1-(3,5-dimethylphenyl)-1~{H}-phthalazin-2-yl]prop-2-en-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OWJ "Create component" 2019-07-12 RCSB OWJ "Initial release" 2020-06-17 RCSB ##