data_OWG # _chem_comp.id OWG _chem_comp.name "3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H38 N6 O6" _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 614.691 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OWG _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 6PRD _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 OWG C10 C1 C 0 1 Y N N -4.943 34.385 -7.259 3.455 2.519 0.482 C10 OWG 1 OWG C12 C2 C 0 1 N N N -6.213 35.000 -9.088 2.582 4.664 1.024 C12 OWG 2 OWG C02 C3 C 0 1 Y N N -4.515 28.888 -3.726 6.766 -1.718 -0.635 C02 OWG 3 OWG C03 C4 C 0 1 Y N N -4.713 29.891 -4.645 5.994 -1.771 0.527 C03 OWG 4 OWG C04 C5 C 0 1 N N N -3.697 31.062 -4.698 6.082 -0.679 1.561 C04 OWG 5 OWG C05 C6 C 0 1 Y N N -4.164 32.249 -5.609 5.158 0.449 1.180 C05 OWG 6 OWG C06 C7 C 0 1 Y N N -3.353 32.618 -6.701 5.620 1.481 0.385 C06 OWG 7 OWG C07 C8 C 0 1 Y N N -3.755 33.670 -7.545 4.772 2.519 0.034 C07 OWG 8 OWG C09 C9 C 0 1 N N N -1.812 33.361 -8.809 6.589 3.468 -1.173 C09 OWG 9 OWG C13 C10 C 0 1 Y N N -5.738 34.043 -6.164 2.997 1.481 1.279 C13 OWG 10 OWG C14 C11 C 0 1 N N N -7.070 34.857 -5.913 1.572 1.478 1.767 C14 OWG 11 OWG C15 C12 C 0 1 N N N -6.971 35.771 -4.694 0.668 0.860 0.697 C15 OWG 12 OWG C16 C13 C 0 1 N N N -8.244 36.694 -4.743 -0.757 0.856 1.185 C16 OWG 13 OWG C19 C14 C 0 1 N N N -9.953 35.917 -1.593 -1.714 -1.601 -0.854 C19 OWG 14 OWG C20 C15 C 0 1 N N S -10.455 37.443 -3.879 -3.134 0.339 0.853 C20 OWG 15 OWG C24 C16 C 0 1 Y N N -10.782 38.076 -2.512 -3.732 -1.010 0.537 C24 OWG 16 OWG C25 C17 C 0 1 Y N N -10.550 37.304 -1.346 -3.065 -1.912 -0.267 C25 OWG 17 OWG C26 C18 C 0 1 Y N N -10.832 37.817 -0.157 -3.644 -3.141 -0.549 C26 OWG 18 OWG C27 C19 C 0 1 Y N N -11.337 39.030 -0.033 -4.881 -3.468 -0.023 C27 OWG 19 OWG C28 C20 C 0 1 Y N N -11.604 39.859 -1.139 -5.549 -2.559 0.793 C28 OWG 20 OWG C29 C21 C 0 1 Y N N -11.335 39.426 -2.523 -4.969 -1.333 1.069 C29 OWG 21 OWG C31 C22 C 0 1 Y N N -5.360 32.973 -5.326 3.849 0.449 1.626 C31 OWG 22 OWG C32 C23 C 0 1 Y N N -5.777 29.800 -5.489 5.148 -2.848 0.707 C32 OWG 23 OWG C34 C24 C 0 1 Y N N -6.435 27.805 -4.453 5.838 -3.716 -1.314 C34 OWG 24 OWG C46 C25 C 0 1 N N N -13.545 41.151 -1.275 -7.388 -1.892 2.144 C46 OWG 25 OWG C48 C26 C 0 1 N N N -12.026 38.479 2.182 -4.701 -5.556 -1.148 C48 OWG 26 OWG C69 C27 C 0 1 Y N N -11.759 36.840 -4.427 -3.907 1.415 0.135 C69 OWG 27 OWG C72 C28 C 0 1 Y N N -12.086 36.978 -5.779 -4.475 2.452 0.851 C72 OWG 28 OWG C75 C29 C 0 1 Y N N -12.642 36.165 -3.565 -4.043 1.366 -1.240 C75 OWG 29 OWG C78 C30 C 0 1 Y N N -13.283 36.429 -6.268 -5.184 3.440 0.196 C78 OWG 30 OWG C80 C31 C 0 1 N N N -15.669 35.640 -7.213 -6.129 4.245 -3.252 C80 OWG 31 OWG C81 C32 C 0 1 Y N N -13.841 35.624 -4.059 -4.751 2.351 -1.901 C81 OWG 32 OWG C84 C33 C 0 1 Y N N -14.170 35.755 -5.413 -5.326 3.390 -1.184 C84 OWG 33 OWG N01 N1 N 0 1 N N N -3.392 28.928 -2.817 7.633 -0.660 -0.856 N01 OWG 34 OWG N17 N2 N 0 1 N N N -9.327 36.490 -3.765 -1.735 0.356 0.404 N17 OWG 35 OWG N18 N3 N 0 1 N N N -9.259 35.480 -2.768 -1.461 -0.156 -0.839 N18 OWG 36 OWG N33 N4 N 0 1 Y N N -6.633 28.751 -5.409 5.094 -3.792 -0.220 N33 OWG 37 OWG N35 N5 N 0 1 N N N -7.337 26.679 -4.296 5.752 -4.723 -2.260 N35 OWG 38 OWG N36 N6 N 0 1 Y N N -5.366 27.888 -3.647 6.661 -2.701 -1.525 N36 OWG 39 OWG O08 O1 O 0 1 N N N -3.017 34.081 -8.659 5.225 3.534 -0.749 O08 OWG 40 OWG O11 O2 O 0 1 N N N -5.343 35.439 -8.092 2.620 3.538 0.145 O11 OWG 41 OWG O30 O3 O 0 1 N N N -8.333 37.569 -5.561 -1.025 1.304 2.280 O30 OWG 42 OWG O45 O4 O 0 1 N N N -12.152 41.165 -0.995 -6.764 -2.875 1.316 O45 OWG 43 OWG O47 O5 O 0 1 N N N -11.606 39.498 1.290 -5.444 -4.674 -0.303 O47 OWG 44 OWG O79 O6 O 0 1 N N N -15.390 35.179 -5.906 -6.023 4.360 -1.831 O79 OWG 45 OWG H1 H1 H 0 1 N N N -6.506 35.851 -9.721 2.263 4.340 2.015 H1 OWG 46 OWG H2 H2 H 0 1 N N N -5.711 34.240 -9.704 3.575 5.108 1.089 H2 OWG 47 OWG H3 H3 H 0 1 N N N -7.110 34.562 -8.625 1.878 5.402 0.639 H3 OWG 48 OWG H4 H4 H 0 1 N N N -2.742 30.678 -5.087 5.790 -1.075 2.534 H4 OWG 49 OWG H5 H5 H 0 1 N N N -3.550 31.443 -3.677 7.106 -0.308 1.612 H5 OWG 50 OWG H6 H6 H 0 1 N N N -2.427 32.096 -6.889 6.643 1.479 0.038 H6 OWG 51 OWG H7 H7 H 0 1 N N N -1.275 33.725 -9.697 7.240 3.458 -0.299 H7 OWG 52 OWG H8 H8 H 0 1 N N N -1.185 33.506 -7.917 6.745 2.559 -1.753 H8 OWG 53 OWG H9 H9 H 0 1 N N N -2.037 32.291 -8.929 6.820 4.337 -1.788 H9 OWG 54 OWG H10 H10 H 0 1 N N N -7.281 35.472 -6.800 1.503 0.892 2.683 H10 OWG 55 OWG H11 H11 H 0 1 N N N -7.894 34.146 -5.756 1.253 2.501 1.964 H11 OWG 56 OWG H12 H12 H 0 1 N N N -6.965 35.176 -3.769 0.738 1.445 -0.219 H12 OWG 57 OWG H13 H13 H 0 1 N N N -6.056 36.379 -4.745 0.987 -0.164 0.500 H13 OWG 58 OWG H14 H14 H 0 1 N N N -10.797 35.220 -1.485 -0.944 -2.107 -0.271 H14 OWG 59 OWG H15 H15 H 0 1 N N N -9.242 35.762 -0.768 -1.678 -1.960 -1.883 H15 OWG 60 OWG H16 H16 H 0 1 N N N -10.154 38.255 -4.557 -3.174 0.514 1.928 H16 OWG 61 OWG H17 H17 H 0 1 N N N -10.644 37.230 0.730 -3.126 -3.846 -1.182 H17 OWG 62 OWG H18 H18 H 0 1 N N N -11.519 40.017 -3.408 -5.484 -0.625 1.701 H18 OWG 63 OWG H19 H19 H 0 1 N N N -5.971 32.704 -4.477 3.491 -0.359 2.247 H19 OWG 64 OWG H20 H20 H 0 1 N N N -5.941 30.570 -6.229 4.538 -2.920 1.596 H20 OWG 65 OWG H21 H21 H 0 1 N N N -13.953 42.166 -1.160 -8.349 -2.269 2.494 H21 OWG 66 OWG H22 H22 H 0 1 N N N -13.708 40.806 -2.307 -6.748 -1.678 2.999 H22 OWG 67 OWG H23 H23 H 0 1 N N N -14.053 40.470 -0.576 -7.545 -0.979 1.569 H23 OWG 68 OWG H24 H24 H 0 1 N N N -12.213 38.914 3.175 -3.741 -5.781 -0.684 H24 OWG 69 OWG H25 H25 H 0 1 N N N -12.951 38.019 1.804 -5.262 -6.479 -1.291 H25 OWG 70 OWG H26 H26 H 0 1 N N N -11.240 37.713 2.260 -4.535 -5.078 -2.114 H26 OWG 71 OWG H27 H27 H 0 1 N N N -11.420 37.505 -6.446 -4.364 2.490 1.925 H27 OWG 72 OWG H28 H28 H 0 1 N N N -12.397 36.062 -2.518 -3.595 0.558 -1.798 H28 OWG 73 OWG H29 H29 H 0 1 N N N -13.524 36.527 -7.316 -5.628 4.249 0.756 H29 OWG 74 OWG H30 H30 H 0 1 N N N -16.606 35.187 -7.570 -6.626 3.309 -3.504 H30 OWG 75 OWG H31 H31 H 0 1 N N N -15.773 36.735 -7.201 -6.708 5.082 -3.642 H31 OWG 76 OWG H32 H32 H 0 1 N N N -14.846 35.357 -7.885 -5.132 4.257 -3.692 H32 OWG 77 OWG H33 H33 H 0 1 N N N -14.512 35.105 -3.391 -4.857 2.313 -2.975 H33 OWG 78 OWG H34 H34 H 0 1 N N N -3.423 28.132 -2.213 8.168 -0.632 -1.664 H34 OWG 79 OWG H35 H35 H 0 1 N N N -2.540 28.916 -3.340 7.703 0.053 -0.202 H35 OWG 80 OWG H36 H36 H 0 1 N N N -9.683 34.643 -3.113 -2.000 0.313 -1.551 H36 OWG 81 OWG H37 H37 H 0 1 N N N -8.068 26.739 -4.976 6.291 -4.679 -3.066 H37 OWG 82 OWG H38 H38 H 0 1 N N N -6.831 25.826 -4.425 5.152 -5.472 -2.118 H38 OWG 83 # # 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 OWG C12 O11 SING N N 1 OWG C09 O08 SING N N 2 OWG O08 C07 SING N N 3 OWG O11 C10 SING N N 4 OWG C07 C10 DOUB Y N 5 OWG C07 C06 SING Y N 6 OWG C10 C13 SING Y N 7 OWG C80 O79 SING N N 8 OWG C06 C05 DOUB Y N 9 OWG C78 C72 DOUB Y N 10 OWG C78 C84 SING Y N 11 OWG C13 C14 SING N N 12 OWG C13 C31 DOUB Y N 13 OWG C14 C15 SING N N 14 OWG O79 C84 SING N N 15 OWG C72 C69 SING Y N 16 OWG C05 C31 SING Y N 17 OWG C05 C04 SING N N 18 OWG O30 C16 DOUB N N 19 OWG C32 N33 DOUB Y N 20 OWG C32 C03 SING Y N 21 OWG C84 C81 DOUB Y N 22 OWG N33 C34 SING Y N 23 OWG C16 C15 SING N N 24 OWG C16 N17 SING N N 25 OWG C04 C03 SING N N 26 OWG C03 C02 DOUB Y N 27 OWG C34 N35 SING N N 28 OWG C34 N36 DOUB Y N 29 OWG C69 C20 SING N N 30 OWG C69 C75 DOUB Y N 31 OWG C81 C75 SING Y N 32 OWG C20 N17 SING N N 33 OWG C20 C24 SING N N 34 OWG N17 N18 SING N N 35 OWG C02 N36 SING Y N 36 OWG C02 N01 SING N N 37 OWG N18 C19 SING N N 38 OWG C29 C24 DOUB Y N 39 OWG C29 C28 SING Y N 40 OWG C24 C25 SING Y N 41 OWG C19 C25 SING N N 42 OWG C25 C26 DOUB Y N 43 OWG C46 O45 SING N N 44 OWG C28 O45 SING N N 45 OWG C28 C27 DOUB Y N 46 OWG C26 C27 SING Y N 47 OWG C27 O47 SING N N 48 OWG O47 C48 SING N N 49 OWG C12 H1 SING N N 50 OWG C12 H2 SING N N 51 OWG C12 H3 SING N N 52 OWG C04 H4 SING N N 53 OWG C04 H5 SING N N 54 OWG C06 H6 SING N N 55 OWG C09 H7 SING N N 56 OWG C09 H8 SING N N 57 OWG C09 H9 SING N N 58 OWG C14 H10 SING N N 59 OWG C14 H11 SING N N 60 OWG C15 H12 SING N N 61 OWG C15 H13 SING N N 62 OWG C19 H14 SING N N 63 OWG C19 H15 SING N N 64 OWG C20 H16 SING N N 65 OWG C26 H17 SING N N 66 OWG C29 H18 SING N N 67 OWG C31 H19 SING N N 68 OWG C32 H20 SING N N 69 OWG C46 H21 SING N N 70 OWG C46 H22 SING N N 71 OWG C46 H23 SING N N 72 OWG C48 H24 SING N N 73 OWG C48 H25 SING N N 74 OWG C48 H26 SING N N 75 OWG C72 H27 SING N N 76 OWG C75 H28 SING N N 77 OWG C78 H29 SING N N 78 OWG C80 H30 SING N N 79 OWG C80 H31 SING N N 80 OWG C80 H32 SING N N 81 OWG C81 H33 SING N N 82 OWG N01 H34 SING N N 83 OWG N01 H35 SING N N 84 OWG N18 H36 SING N N 85 OWG N35 H37 SING N N 86 OWG N35 H38 SING N N 87 # # 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 OWG SMILES ACDLabs 12.01 "c5(c(CCC(N1C(c2c(CN1)cc(OC)c(OC)c2)c3ccc(cc3)OC)=O)cc(Cc4c(nc(N)nc4)N)cc5OC)OC" OWG InChI InChI 1.03 "InChI=1S/C33H38N6O6/c1-41-24-9-6-20(7-10-24)30-25-16-27(43-3)26(42-2)15-22(25)18-37-39(30)29(40)11-8-21-12-19(14-28(44-4)31(21)45-5)13-23-17-36-33(35)38-32(23)34/h6-7,9-10,12,14-17,30,37H,8,11,13,18H2,1-5H3,(H4,34,35,36,38)/t30-/m0/s1" OWG InChIKey InChI 1.03 LGRHLMMHEUVVCK-PMERELPUSA-N OWG SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[C@@H]2N(NCc3cc(OC)c(OC)cc23)C(=O)CCc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC" OWG SMILES CACTVS 3.385 "COc1ccc(cc1)[CH]2N(NCc3cc(OC)c(OC)cc23)C(=O)CCc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC" OWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)[C@H]2c3cc(c(cc3CNN2C(=O)CCc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)OC)OC" OWG SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C2c3cc(c(cc3CNN2C(=O)CCc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)OC)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 OWG "SYSTEMATIC NAME" ACDLabs 12.01 "3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one" OWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1~{S})-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1~{H}-phthalazin-2-yl]propan-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 OWG "Create component" 2019-07-12 RCSB OWG "Initial release" 2020-06-17 RCSB ##