data_OWP # _chem_comp.id OWP _chem_comp.name "(2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 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 536.624 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OWP _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 6PR7 _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 OWP C02 C1 C 0 1 Y N N -4.452 28.762 -4.087 5.551 1.855 0.304 C02 OWP 1 OWP C03 C2 C 0 1 Y N N -4.666 29.780 -5.047 4.272 2.125 -0.187 C03 OWP 2 OWP C04 C3 C 0 1 N N N -3.660 30.920 -5.123 3.853 1.641 -1.551 C04 OWP 3 OWP C05 C4 C 0 1 Y N N -4.123 32.109 -5.946 3.351 0.224 -1.449 C05 OWP 4 OWP C06 C5 C 0 1 Y N N -3.335 32.477 -7.030 4.235 -0.832 -1.594 C06 OWP 5 OWP C07 C6 C 0 1 Y N N -3.726 33.553 -7.805 3.787 -2.140 -1.497 C07 OWP 6 OWP C09 C7 C 0 1 N N N -1.840 33.199 -9.225 6.028 -2.833 -1.889 C09 OWP 7 OWP C10 C8 C 0 1 Y N N -4.864 34.269 -7.467 2.442 -2.398 -1.253 C10 OWP 8 OWP C12 C9 C 0 1 N N N -6.048 34.833 -9.319 2.012 -4.274 0.141 C12 OWP 9 OWP C13 C10 C 0 1 Y N N -5.647 33.922 -6.374 1.546 -1.329 -1.106 C13 OWP 10 OWP C14 C11 C 0 1 N N N -6.920 34.703 -6.077 0.123 -1.588 -0.848 C14 OWP 11 OWP C15 C12 C 0 1 N N N -7.021 35.770 -5.268 -0.736 -0.556 -0.707 C15 OWP 12 OWP C16 C13 C 0 1 N N N -8.391 36.426 -5.077 -2.152 -0.814 -0.450 C16 OWP 13 OWP C19 C14 C 0 1 N N N -9.661 35.160 -1.739 -3.158 2.153 -1.591 C19 OWP 14 OWP C20 C15 C 0 1 N N S -10.547 36.777 -3.967 -4.438 -0.012 -0.051 C20 OWP 15 OWP C21 C16 C 0 1 N N N -11.722 35.947 -4.500 -4.751 0.294 1.415 C21 OWP 16 OWP C22 C17 C 0 1 Y N N -13.065 36.569 -4.149 -4.037 -0.697 2.298 C22 OWP 17 OWP C24 C18 C 0 1 Y N N -10.816 37.290 -2.537 -5.247 0.899 -0.942 C24 OWP 18 OWP C25 C19 C 0 1 Y N N -10.387 36.509 -1.486 -4.644 1.914 -1.656 C25 OWP 19 OWP C26 C20 C 0 1 Y N N -10.623 36.990 -0.171 -5.416 2.740 -2.457 C26 OWP 20 OWP C27 C21 C 0 1 Y N N -11.264 38.207 0.067 -6.781 2.547 -2.547 C27 OWP 21 OWP C28 C22 C 0 1 Y N N -11.689 38.987 -1.003 -7.382 1.526 -1.836 C28 OWP 22 OWP C29 C23 C 0 1 Y N N -11.456 38.545 -2.300 -6.614 0.703 -1.034 C29 OWP 23 OWP C31 C24 C 0 1 Y N N -5.277 32.828 -5.602 2.016 -0.014 -1.207 C31 OWP 24 OWP C32 C25 C 0 1 Y N N -5.796 29.682 -5.877 3.400 2.845 0.606 C32 OWP 25 OWP C34 C26 C 0 1 Y N N -6.395 27.721 -4.782 5.018 2.985 2.242 C34 OWP 26 OWP C38 C27 C 0 1 Y N N -13.886 35.950 -3.204 -2.762 -0.422 2.754 C38 OWP 27 OWP C39 C28 C 0 1 Y N N -13.479 37.756 -4.755 -4.660 -1.877 2.657 C39 OWP 28 OWP C40 C29 C 0 1 Y N N -15.119 36.516 -2.877 -2.107 -1.330 3.565 C40 OWP 29 OWP C41 C30 C 0 1 Y N N -14.710 38.320 -4.416 -4.005 -2.786 3.468 C41 OWP 30 OWP C42 C31 C 0 1 Y N N -15.533 37.697 -3.482 -2.727 -2.514 3.919 C42 OWP 31 OWP N01 N1 N 0 1 N N N -3.322 28.770 -3.224 6.461 1.142 -0.458 N01 OWP 32 OWP N17 N2 N 0 1 N N N -9.310 36.045 -4.023 -3.010 0.216 -0.310 N17 OWP 33 OWP N18 N3 N 0 1 N N N -9.028 35.030 -3.048 -2.581 1.516 -0.403 N18 OWP 34 OWP N33 N4 N 0 1 Y N N -6.628 28.646 -5.709 3.799 3.256 1.801 N33 OWP 35 OWP N35 N5 N 0 1 N N N -7.283 26.640 -4.576 5.397 3.432 3.496 N35 OWP 36 OWP N36 N6 N 0 1 Y N N -5.347 27.782 -3.995 5.885 2.298 1.512 N36 OWP 37 OWP O08 O1 O 0 1 N N N -2.986 33.963 -8.915 4.662 -3.171 -1.640 O08 OWP 38 OWP O11 O2 O 0 1 N N N -5.257 35.332 -8.273 1.999 -3.678 -1.158 O11 OWP 39 OWP O30 O3 O 0 1 N N N -8.698 37.317 -5.853 -2.557 -1.959 -0.363 O30 OWP 40 OWP H1 H1 H 0 1 N N N -2.733 30.532 -5.570 3.059 2.281 -1.936 H1 OWP 41 OWP H2 H2 H 0 1 N N N -3.456 31.268 -4.100 4.707 1.676 -2.228 H2 OWP 42 OWP H3 H3 H 0 1 N N N -2.432 31.932 -7.263 5.280 -0.636 -1.784 H3 OWP 43 OWP H4 H4 H 0 1 N N N -1.347 33.620 -10.114 6.617 -3.745 -1.982 H4 OWP 44 OWP H5 H5 H 0 1 N N N -1.143 33.222 -8.374 6.097 -2.259 -2.813 H5 OWP 45 OWP H6 H6 H 0 1 N N N -2.137 32.159 -9.429 6.411 -2.236 -1.061 H6 OWP 46 OWP H7 H7 H 0 1 N N N -6.367 35.663 -9.966 1.634 -5.294 0.076 H7 OWP 47 OWP H8 H8 H 0 1 N N N -5.463 34.112 -9.909 3.032 -4.288 0.524 H8 OWP 48 OWP H9 H9 H 0 1 N N N -6.934 34.332 -8.902 1.379 -3.694 0.813 H9 OWP 49 OWP H10 H10 H 0 1 N N N -7.825 34.368 -6.562 -0.236 -2.603 -0.770 H10 OWP 50 OWP H11 H11 H 0 1 N N N -6.150 36.159 -4.761 -0.377 0.460 -0.785 H11 OWP 51 OWP H12 H12 H 0 1 N N N -10.400 34.352 -1.637 -2.689 1.739 -2.484 H12 OWP 52 OWP H13 H13 H 0 1 N N N -10.455 37.661 -4.615 -4.686 -1.051 -0.269 H13 OWP 53 OWP H14 H14 H 0 1 N N N -11.672 34.939 -4.062 -4.416 1.303 1.655 H14 OWP 54 OWP H15 H15 H 0 1 N N N -11.639 35.876 -5.595 -5.826 0.219 1.580 H15 OWP 55 OWP H16 H16 H 0 1 N N N -10.297 36.396 0.670 -4.949 3.538 -3.014 H16 OWP 56 OWP H17 H17 H 0 1 N N N -11.430 38.542 1.080 -7.378 3.194 -3.172 H17 OWP 57 OWP H18 H18 H 0 1 N N N -12.194 39.925 -0.828 -8.448 1.372 -1.906 H18 OWP 58 OWP H19 H19 H 0 1 N N N -11.762 39.156 -3.136 -7.082 -0.095 -0.477 H19 OWP 59 OWP H20 H20 H 0 1 N N N -5.870 32.535 -4.748 1.332 0.814 -1.091 H20 OWP 60 OWP H21 H21 H 0 1 N N N -5.989 30.427 -6.635 2.404 3.071 0.255 H21 OWP 61 OWP H22 H22 H 0 1 N N N -13.567 35.035 -2.727 -2.277 0.502 2.477 H22 OWP 62 OWP H23 H23 H 0 1 N N N -12.847 38.238 -5.486 -5.659 -2.090 2.305 H23 OWP 63 OWP H24 H24 H 0 1 N N N -15.755 36.034 -2.150 -1.110 -1.116 3.921 H24 OWP 64 OWP H25 H25 H 0 1 N N N -15.025 39.243 -4.880 -4.492 -3.708 3.748 H25 OWP 65 OWP H26 H26 H 0 1 N N N -16.490 38.130 -3.228 -2.216 -3.223 4.552 H26 OWP 66 OWP H27 H27 H 0 1 N N N -3.359 27.975 -2.619 7.349 0.962 -0.112 H27 OWP 67 OWP H28 H28 H 0 1 N N N -2.485 28.735 -3.770 6.210 0.822 -1.339 H28 OWP 68 OWP H29 H29 H 0 1 N N N -8.050 26.712 -5.214 6.287 3.240 3.831 H29 OWP 69 OWP H30 H30 H 0 1 N N N -6.800 25.778 -4.731 4.772 3.936 4.040 H30 OWP 70 OWP H31 H31 H 0 1 N N N -8.882 35.044 -0.971 -2.969 3.226 -1.551 H31 OWP 71 OWP H32 H32 H 0 1 N N N -9.317 34.154 -3.435 -2.811 2.034 0.432 H32 OWP 72 # # 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 OWP C12 O11 SING N N 1 OWP C09 O08 SING N N 2 OWP O08 C07 SING N N 3 OWP O11 C10 SING N N 4 OWP C07 C10 DOUB Y N 5 OWP C07 C06 SING Y N 6 OWP C10 C13 SING Y N 7 OWP C06 C05 DOUB Y N 8 OWP C13 C14 SING N N 9 OWP C13 C31 DOUB Y N 10 OWP C14 C15 DOUB N E 11 OWP C05 C31 SING Y N 12 OWP C05 C04 SING N N 13 OWP C32 N33 DOUB Y N 14 OWP C32 C03 SING Y N 15 OWP O30 C16 DOUB N N 16 OWP N33 C34 SING Y N 17 OWP C15 C16 SING N N 18 OWP C04 C03 SING N N 19 OWP C16 N17 SING N N 20 OWP C03 C02 DOUB Y N 21 OWP C34 N35 SING N N 22 OWP C34 N36 DOUB Y N 23 OWP C39 C41 DOUB Y N 24 OWP C39 C22 SING Y N 25 OWP C21 C22 SING N N 26 OWP C21 C20 SING N N 27 OWP C41 C42 SING Y N 28 OWP C22 C38 DOUB Y N 29 OWP C02 N36 SING Y N 30 OWP C02 N01 SING N N 31 OWP N17 C20 SING N N 32 OWP N17 N18 SING N N 33 OWP C20 C24 SING N N 34 OWP C42 C40 DOUB Y N 35 OWP C38 C40 SING Y N 36 OWP N18 C19 SING N N 37 OWP C24 C29 DOUB Y N 38 OWP C24 C25 SING Y N 39 OWP C29 C28 SING Y N 40 OWP C19 C25 SING N N 41 OWP C25 C26 DOUB Y N 42 OWP C28 C27 DOUB Y N 43 OWP C26 C27 SING Y N 44 OWP C04 H1 SING N N 45 OWP C04 H2 SING N N 46 OWP C06 H3 SING N N 47 OWP C09 H4 SING N N 48 OWP C09 H5 SING N N 49 OWP C09 H6 SING N N 50 OWP C12 H7 SING N N 51 OWP C12 H8 SING N N 52 OWP C12 H9 SING N N 53 OWP C14 H10 SING N N 54 OWP C15 H11 SING N N 55 OWP C19 H12 SING N N 56 OWP C20 H13 SING N N 57 OWP C21 H14 SING N N 58 OWP C21 H15 SING N N 59 OWP C26 H16 SING N N 60 OWP C27 H17 SING N N 61 OWP C28 H18 SING N N 62 OWP C29 H19 SING N N 63 OWP C31 H20 SING N N 64 OWP C32 H21 SING N N 65 OWP C38 H22 SING N N 66 OWP C39 H23 SING N N 67 OWP C40 H24 SING N N 68 OWP C41 H25 SING N N 69 OWP C42 H26 SING N N 70 OWP N01 H27 SING N N 71 OWP N01 H28 SING N N 72 OWP N35 H29 SING N N 73 OWP N35 H30 SING N N 74 OWP C19 H31 SING N N 75 OWP N18 H32 SING N N 76 # # 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 OWP SMILES ACDLabs 12.01 "c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)\C=C\C(N3C(c4ccccc4CN3)Cc5ccccc5)=O)N" OWP InChI InChI 1.03 "InChI=1S/C31H32N6O3/c1-39-27-17-21(15-24-18-34-31(33)36-30(24)32)14-22(29(27)40-2)12-13-28(38)37-26(16-20-8-4-3-5-9-20)25-11-7-6-10-23(25)19-35-37/h3-14,17-18,26,35H,15-16,19H2,1-2H3,(H4,32,33,34,36)/b13-12+/t26-/m0/s1" OWP InChIKey InChI 1.03 OSCKDSROOCELQQ-JYSHFMIGSA-N OWP SMILES_CANONICAL CACTVS 3.385 "COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3NCc4ccccc4[C@@H]3Cc5ccccc5)c1OC" OWP SMILES CACTVS 3.385 "COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3NCc4ccccc4[CH]3Cc5ccccc5)c1OC" OWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3CN2)Cc4ccccc4)Cc5cnc(nc5N)N" OWP SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc3CN2)Cc4ccccc4)Cc5cnc(nc5N)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 OWP "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-1-[(1S)-1-benzyl-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one" OWP "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-(phenylmethyl)-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 OWP "Create component" 2019-07-12 RCSB OWP "Modify formula" 2020-01-17 RCSB OWP "Initial release" 2020-06-17 RCSB ##