data_OWV # _chem_comp.id OWV _chem_comp.name "(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H36 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 516.635 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OWV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 6PR9 _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 OWV C20 C1 C 0 1 Y N N -5.616 33.922 -6.259 ? ? ? C20 OWV 1 OWV C21 C2 C 0 1 Y N N -4.842 34.241 -7.440 ? ? ? C21 OWV 2 OWV C24 C3 C 0 1 Y N N -3.683 33.493 -7.767 ? ? ? C24 OWV 3 OWV C10 C4 C 0 1 Y N N -11.442 38.587 -2.107 ? ? ? C10 OWV 4 OWV C11 C5 C 0 1 Y N N -10.693 37.361 -2.408 ? ? ? C11 OWV 5 OWV C15 C6 C 0 1 N N N -11.496 37.798 -6.317 ? ? ? C15 OWV 6 OWV C16 C7 C 0 1 N N N -12.814 35.770 -3.286 ? ? ? C16 OWV 7 OWV C17 C8 C 0 1 N N N -14.090 36.585 -3.462 ? ? ? C17 OWV 8 OWV C19 C9 C 0 1 N N N -6.862 34.688 -5.929 ? ? ? C19 OWV 9 OWV C23 C10 C 0 1 N N N -6.262 34.944 -9.244 ? ? ? C23 OWV 10 OWV C18 C11 C 0 1 N N N -6.899 35.774 -5.077 ? ? ? C18 OWV 11 OWV C26 C12 C 0 1 N N N -1.740 33.165 -9.104 ? ? ? C26 OWV 12 OWV C02 C13 C 0 1 N N N -8.238 36.547 -4.950 ? ? ? C02 OWV 13 OWV C05 C14 C 0 1 N N N -9.335 35.331 -1.653 ? ? ? C05 OWV 14 OWV C06 C15 C 0 1 Y N N -10.139 36.608 -1.373 ? ? ? C06 OWV 15 OWV C07 C16 C 0 1 Y N N -10.325 37.037 -0.002 ? ? ? C07 OWV 16 OWV C08 C17 C 0 1 Y N N -11.057 38.221 0.296 ? ? ? C08 OWV 17 OWV C09 C18 C 0 1 Y N N -11.622 38.995 -0.762 ? ? ? C09 OWV 18 OWV C12 C19 C 0 1 N N S -10.479 36.904 -3.850 ? ? ? C12 OWV 19 OWV C13 C20 C 0 1 N N N -11.702 36.080 -4.392 ? ? ? C13 OWV 20 OWV C14 C21 C 0 1 N N N -12.313 36.695 -5.663 ? ? ? C14 OWV 21 OWV C27 C22 C 0 1 Y N N -3.276 32.431 -6.934 ? ? ? C27 OWV 22 OWV C28 C23 C 0 1 Y N N -4.055 32.102 -5.762 ? ? ? C28 OWV 23 OWV C29 C24 C 0 1 N N N -3.597 30.930 -4.841 ? ? ? C29 OWV 24 OWV C30 C25 C 0 1 Y N N -4.597 29.771 -4.824 ? ? ? C30 OWV 25 OWV C31 C26 C 0 1 Y N N -5.729 29.721 -5.642 ? ? ? C31 OWV 26 OWV C33 C27 C 0 1 Y N N -6.316 27.678 -4.678 ? ? ? C33 OWV 27 OWV C36 C28 C 0 1 Y N N -4.392 28.698 -3.937 ? ? ? C36 OWV 28 OWV C38 C29 C 0 1 Y N N -5.222 32.870 -5.437 ? ? ? C38 OWV 29 OWV N03 N1 N 0 1 N N N -9.280 36.151 -3.939 ? ? ? N03 OWV 30 OWV N04 N2 N 0 1 N N N -9.082 35.066 -3.060 ? ? ? N04 OWV 31 OWV N32 N3 N 0 1 Y N N -6.543 28.659 -5.528 ? ? ? N32 OWV 32 OWV N34 N4 N 0 1 N N N -7.239 26.578 -4.601 ? ? ? N34 OWV 33 OWV N35 N5 N 0 1 Y N N -5.266 27.684 -3.891 ? ? ? N35 OWV 34 OWV N37 N6 N 0 1 N N N -3.275 28.692 -3.117 ? ? ? N37 OWV 35 OWV O01 O1 O 0 1 N N N -8.423 37.506 -5.710 ? ? ? O01 OWV 36 OWV O22 O2 O 0 1 N N N -5.230 35.306 -8.317 ? ? ? O22 OWV 37 OWV O25 O3 O 0 1 N N N -2.970 33.845 -8.927 ? ? ? O25 OWV 38 OWV H1 H1 H 0 1 N N N -11.856 39.178 -2.911 ? ? ? H1 OWV 39 OWV H2 H2 H 0 1 N N N -12.022 38.164 -7.211 ? ? ? H2 OWV 40 OWV H3 H3 H 0 1 N N N -11.363 38.626 -5.606 ? ? ? H3 OWV 41 OWV H4 H4 H 0 1 N N N -10.512 37.402 -6.607 ? ? ? H4 OWV 42 OWV H5 H5 H 0 1 N N N -13.072 34.702 -3.342 ? ? ? H5 OWV 43 OWV H6 H6 H 0 1 N N N -12.392 35.994 -2.295 ? ? ? H6 OWV 44 OWV H7 H7 H 0 1 N N N -14.806 36.321 -2.670 ? ? ? H7 OWV 45 OWV H8 H8 H 0 1 N N N -13.852 37.657 -3.398 ? ? ? H8 OWV 46 OWV H9 H9 H 0 1 N N N -14.533 36.365 -4.445 ? ? ? H9 OWV 47 OWV H10 H10 H 0 1 N N N -7.788 34.371 -6.386 ? ? ? H10 OWV 48 OWV H11 H11 H 0 1 N N N -6.504 35.808 -9.880 ? ? ? H11 OWV 49 OWV H12 H12 H 0 1 N N N -5.914 34.112 -9.874 ? ? ? H12 OWV 50 OWV H13 H13 H 0 1 N N N -7.160 34.633 -8.690 ? ? ? H13 OWV 51 OWV H14 H14 H 0 1 N N N -6.025 36.075 -4.518 ? ? ? H14 OWV 52 OWV H15 H15 H 0 1 N N N -1.261 33.508 -10.033 ? ? ? H15 OWV 53 OWV H16 H16 H 0 1 N N N -1.078 33.377 -8.251 ? ? ? H16 OWV 54 OWV H17 H17 H 0 1 N N N -1.925 32.082 -9.165 ? ? ? H17 OWV 55 OWV H18 H18 H 0 1 N N N -9.893 34.478 -1.239 ? ? ? H18 OWV 56 OWV H19 H19 H 0 1 N N N -8.365 35.418 -1.141 ? ? ? H19 OWV 57 OWV H20 H20 H 0 1 N N N -9.904 36.452 0.803 ? ? ? H20 OWV 58 OWV H21 H21 H 0 1 N N N -11.185 38.533 1.322 ? ? ? H21 OWV 59 OWV H22 H22 H 0 1 N N N -12.185 39.889 -0.538 ? ? ? H22 OWV 60 OWV H23 H23 H 0 1 N N N -10.388 37.803 -4.477 ? ? ? H23 OWV 61 OWV H24 H24 H 0 1 N N N -11.298 35.101 -4.688 ? ? ? H24 OWV 62 OWV H25 H25 H 0 1 N N N -13.295 37.113 -5.398 ? ? ? H25 OWV 63 OWV H26 H26 H 0 1 N N N -12.444 35.889 -6.400 ? ? ? H26 OWV 64 OWV H27 H27 H 0 1 N N N -2.386 31.866 -7.170 ? ? ? H27 OWV 65 OWV H28 H28 H 0 1 N N N -2.629 30.555 -5.203 ? ? ? H28 OWV 66 OWV H29 H29 H 0 1 N N N -3.482 31.312 -3.816 ? ? ? H29 OWV 67 OWV H30 H30 H 0 1 N N N -5.943 30.513 -6.345 ? ? ? H30 OWV 68 OWV H31 H31 H 0 1 N N N -5.796 32.632 -4.554 ? ? ? H31 OWV 69 OWV H32 H32 H 0 1 N N N -9.690 34.326 -3.346 ? ? ? H32 OWV 70 OWV H33 H33 H 0 1 N N N -7.983 26.720 -5.254 ? ? ? H33 OWV 71 OWV H34 H34 H 0 1 N N N -6.762 25.727 -4.820 ? ? ? H34 OWV 72 OWV H35 H35 H 0 1 N N N -3.276 27.863 -2.558 ? ? ? H35 OWV 73 OWV H36 H36 H 0 1 N N N -2.449 28.714 -3.680 ? ? ? H36 OWV 74 # # 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 OWV C23 O22 SING N N 1 OWV C26 O25 SING N N 2 OWV O25 C24 SING N N 3 OWV O22 C21 SING N N 4 OWV C24 C21 DOUB Y N 5 OWV C24 C27 SING Y N 6 OWV C21 C20 SING Y N 7 OWV C27 C28 DOUB Y N 8 OWV C15 C14 SING N N 9 OWV C20 C19 SING N N 10 OWV C20 C38 DOUB Y N 11 OWV C19 C18 DOUB N E 12 OWV C28 C38 SING Y N 13 OWV C28 C29 SING N N 14 OWV O01 C02 DOUB N N 15 OWV C14 C13 SING N N 16 OWV C31 N32 DOUB Y N 17 OWV C31 C30 SING Y N 18 OWV N32 C33 SING Y N 19 OWV C18 C02 SING N N 20 OWV C02 N03 SING N N 21 OWV C29 C30 SING N N 22 OWV C30 C36 DOUB Y N 23 OWV C33 N34 SING N N 24 OWV C33 N35 DOUB Y N 25 OWV C13 C12 SING N N 26 OWV C13 C16 SING N N 27 OWV N03 C12 SING N N 28 OWV N03 N04 SING N N 29 OWV C36 N35 SING Y N 30 OWV C36 N37 SING N N 31 OWV C12 C11 SING N N 32 OWV C17 C16 SING N N 33 OWV N04 C05 SING N N 34 OWV C11 C10 DOUB Y N 35 OWV C11 C06 SING Y N 36 OWV C10 C09 SING Y N 37 OWV C05 C06 SING N N 38 OWV C06 C07 DOUB Y N 39 OWV C09 C08 DOUB Y N 40 OWV C07 C08 SING Y N 41 OWV C10 H1 SING N N 42 OWV C15 H2 SING N N 43 OWV C15 H3 SING N N 44 OWV C15 H4 SING N N 45 OWV C16 H5 SING N N 46 OWV C16 H6 SING N N 47 OWV C17 H7 SING N N 48 OWV C17 H8 SING N N 49 OWV C17 H9 SING N N 50 OWV C19 H10 SING N N 51 OWV C23 H11 SING N N 52 OWV C23 H12 SING N N 53 OWV C23 H13 SING N N 54 OWV C18 H14 SING N N 55 OWV C26 H15 SING N N 56 OWV C26 H16 SING N N 57 OWV C26 H17 SING N N 58 OWV C05 H18 SING N N 59 OWV C05 H19 SING N N 60 OWV C07 H20 SING N N 61 OWV C08 H21 SING N N 62 OWV C09 H22 SING N N 63 OWV C12 H23 SING N N 64 OWV C13 H24 SING N N 65 OWV C14 H25 SING N N 66 OWV C14 H26 SING N N 67 OWV C27 H27 SING N N 68 OWV C29 H28 SING N N 69 OWV C29 H29 SING N N 70 OWV C31 H30 SING N N 71 OWV C38 H31 SING N N 72 OWV N04 H32 SING N N 73 OWV N34 H33 SING N N 74 OWV N34 H34 SING N N 75 OWV N37 H35 SING N N 76 OWV N37 H36 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 OWV SMILES ACDLabs 12.01 "c3(\C=C\C(N2C(c1ccccc1CN2)C(CC)CC)=O)cc(cc(c3OC)OC)Cc4c(nc(N)nc4)N" OWV InChI InChI 1.03 "InChI=1S/C29H36N6O3/c1-5-19(6-2)26-23-10-8-7-9-21(23)17-33-35(26)25(36)12-11-20-13-18(15-24(37-3)27(20)38-4)14-22-16-32-29(31)34-28(22)30/h7-13,15-16,19,26,33H,5-6,14,17H2,1-4H3,(H4,30,31,32,34)/b12-11+/t26-/m0/s1" OWV InChIKey InChI 1.03 NVYBVAIPWQNGSG-GIPLCNRYSA-N OWV SMILES_CANONICAL CACTVS 3.385 "CCC(CC)[C@@H]1N(NCc2ccccc12)C(=O)/C=C/c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC" OWV SMILES CACTVS 3.385 "CCC(CC)[CH]1N(NCc2ccccc12)C(=O)C=Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC" OWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)[C@H]1c2ccccc2CNN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N" OWV SMILES "OpenEye OEToolkits" 2.0.7 "CCC(CC)C1c2ccccc2CNN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N" # # 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 OWV "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one" OWV "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-pentan-3-yl-3,4-dihydro-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 OWV "Create component" 2019-07-12 RCSB OWV "Initial release" 2020-06-17 RCSB ##