data_4Q0 # _chem_comp.id 4Q0 _chem_comp.name "2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H25 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-06 _chem_comp.pdbx_modified_date 2015-08-07 _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 483.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Q0 _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 4ZO5 _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 4Q0 C2 C1 C 0 1 Y N N -0.232 -4.642 23.419 4.156 3.754 -0.368 C2 4Q0 1 4Q0 C3 C2 C 0 1 Y N N -1.516 -5.072 23.701 3.821 2.402 -0.273 C3 4Q0 2 4Q0 C5 C3 C 0 1 Y N N -0.776 -5.807 25.877 6.142 1.815 -0.696 C5 4Q0 3 4Q0 C9 C4 C 0 1 Y N N -5.325 -6.552 24.384 2.722 -1.596 0.028 C9 4Q0 4 4Q0 C10 C5 C 0 1 N N N -4.754 -5.090 21.950 0.803 0.379 0.341 C10 4Q0 5 4Q0 C11 C6 C 0 1 N N N -5.020 -3.593 21.994 -0.038 1.654 0.434 C11 4Q0 6 4Q0 C12 C7 C 0 1 Y N N -6.399 -5.837 24.890 1.929 -2.159 -0.962 C12 4Q0 7 4Q0 C13 C8 C 0 1 Y N N -7.612 -6.471 25.099 1.515 -3.472 -0.853 C13 4Q0 8 4Q0 C15 C9 C 0 1 Y N N -6.651 -8.544 24.319 2.686 -3.667 1.237 C15 4Q0 9 4Q0 C18 C10 C 0 1 N N N -9.762 -7.878 25.944 0.675 -6.036 -0.704 C18 4Q0 10 4Q0 N19 N1 N 0 1 N N N -6.195 -3.185 21.261 -1.434 1.301 0.704 N19 4Q0 11 4Q0 C20 C11 C 0 1 N N N -7.391 -2.871 21.880 -1.961 1.169 1.935 C20 4Q0 12 4Q0 C21 C12 C 0 1 Y N N -8.250 -2.490 20.770 -3.387 0.808 1.798 C21 4Q0 13 4Q0 C22 C13 C 0 1 Y N N -7.574 -2.636 19.589 -3.637 0.743 0.411 C22 4Q0 14 4Q0 C C14 C 0 1 Y N N 0.503 -5.372 25.590 6.448 3.155 -0.784 C 4Q0 15 4Q0 N N2 N 0 1 N N N -2.511 -4.901 22.736 2.549 2.000 -0.025 N 4Q0 16 4Q0 O O1 O 0 1 N N N -3.399 -6.612 26.335 5.263 -0.879 -0.467 O 4Q0 17 4Q0 C1 C15 C 0 1 Y N N 0.767 -4.788 24.367 5.460 4.118 -0.621 C1 4Q0 18 4Q0 C4 C16 C 0 1 Y N N -1.779 -5.646 24.935 4.829 1.426 -0.440 C4 4Q0 19 4Q0 C6 C17 C 0 1 N N N -3.712 -5.312 23.004 2.238 0.743 0.063 C6 4Q0 20 4Q0 N7 N3 N 0 1 N N N -4.085 -5.904 24.211 3.142 -0.263 -0.083 N7 4Q0 21 4Q0 C8 C18 C 0 1 N N N -3.159 -6.100 25.240 4.444 0.011 -0.334 C8 4Q0 22 4Q0 C14 C19 C 0 1 Y N N -7.730 -7.831 24.825 1.893 -4.229 0.247 C14 4Q0 23 4Q0 C16 C20 C 0 1 Y N N -5.444 -7.906 24.094 3.095 -2.352 1.131 C16 4Q0 24 4Q0 O17 O2 O 0 1 N N N -8.913 -8.545 25.016 1.490 -5.523 0.352 O17 4Q0 25 4Q0 C23 C21 C 0 1 N N N -6.214 -3.087 19.878 -2.358 1.071 -0.246 C23 4Q0 26 4Q0 C24 C22 C 0 1 Y N N -9.562 -2.069 20.817 -4.410 0.551 2.695 C24 4Q0 27 4Q0 C25 C23 C 0 1 Y N N -10.163 -1.773 19.602 -5.676 0.230 2.226 C25 4Q0 28 4Q0 C26 C24 C 0 1 Y N N -9.478 -1.909 18.411 -5.927 0.164 0.872 C26 4Q0 29 4Q0 C27 C25 C 0 1 Y N N -8.161 -2.353 18.372 -4.911 0.421 -0.047 C27 4Q0 30 4Q0 O28 O3 O 0 1 N N N -5.328 -3.270 19.044 -2.169 1.118 -1.445 O28 4Q0 31 4Q0 O29 O4 O 0 1 N N N -7.751 -2.943 23.056 -1.365 1.321 2.982 O29 4Q0 32 4Q0 O30 O5 O 0 1 N N N -7.416 -2.550 17.194 -5.161 0.356 -1.378 O30 4Q0 33 4Q0 C31 C26 C 0 1 N N N -8.054 -2.018 16.006 -6.506 0.075 -1.772 C31 4Q0 34 4Q0 C32 C27 C 0 1 N N N -6.983 -1.588 15.030 -7.316 1.373 -1.781 C32 4Q0 35 4Q0 C33 C28 C 0 1 N N N -8.937 -3.022 15.288 -6.509 -0.538 -3.174 C33 4Q0 36 4Q0 H1 H1 H 0 1 N N N -0.009 -4.194 22.462 3.395 4.511 -0.247 H1 4Q0 37 4Q0 H2 H2 H 0 1 N N N -0.993 -6.269 26.829 6.914 1.071 -0.823 H2 4Q0 38 4Q0 H3 H3 H 0 1 N N N -5.669 -5.655 22.181 0.742 -0.165 1.283 H3 4Q0 39 4Q0 H4 H4 H 0 1 N N N -4.378 -5.390 20.961 0.424 -0.248 -0.466 H4 4Q0 40 4Q0 H5 H5 H 0 1 N N N -4.149 -3.074 21.568 0.341 2.281 1.241 H5 4Q0 41 4Q0 H6 H6 H 0 1 N N N -5.147 -3.295 23.045 0.023 2.199 -0.509 H6 4Q0 42 4Q0 H7 H7 H 0 1 N N N -6.290 -4.788 25.121 1.634 -1.569 -1.818 H7 4Q0 43 4Q0 H8 H8 H 0 1 N N N -8.460 -5.915 25.472 0.897 -3.909 -1.623 H8 4Q0 44 4Q0 H9 H9 H 0 1 N N N -6.754 -9.597 24.101 2.983 -4.258 2.091 H9 4Q0 45 4Q0 H10 H10 H 0 1 N N N -10.687 -8.458 26.078 -0.241 -5.449 -0.774 H10 4Q0 46 4Q0 H11 H11 H 0 1 N N N -9.245 -7.783 26.910 1.220 -5.974 -1.646 H11 4Q0 47 4Q0 H12 H12 H 0 1 N N N -10.010 -6.877 25.560 0.425 -7.076 -0.497 H12 4Q0 48 4Q0 H13 H13 H 0 1 N N N 1.292 -5.488 26.318 7.465 3.461 -0.981 H13 4Q0 49 4Q0 H14 H14 H 0 1 N N N 1.766 -4.441 24.147 5.718 5.164 -0.693 H14 4Q0 50 4Q0 H15 H15 H 0 1 N N N -4.603 -8.455 23.697 3.713 -1.916 1.902 H15 4Q0 51 4Q0 H16 H16 H 0 1 N N N -10.095 -1.974 21.752 -4.223 0.599 3.757 H16 4Q0 52 4Q0 H17 H17 H 0 1 N N N -11.187 -1.429 19.588 -6.472 0.030 2.928 H17 4Q0 53 4Q0 H18 H18 H 0 1 N N N -9.978 -1.664 17.486 -6.917 -0.087 0.520 H18 4Q0 54 4Q0 H19 H19 H 0 1 N N N -8.662 -1.141 16.274 -6.952 -0.627 -1.068 H19 4Q0 55 4Q0 H20 H20 H 0 1 N N N -6.318 -0.857 15.513 -8.342 1.158 -2.082 H20 4Q0 56 4Q0 H21 H21 H 0 1 N N N -6.398 -2.466 14.718 -7.314 1.809 -0.782 H21 4Q0 57 4Q0 H22 H22 H 0 1 N N N -7.454 -1.129 14.148 -6.871 2.075 -2.486 H22 4Q0 58 4Q0 H23 H23 H 0 1 N N N -9.733 -3.362 15.966 -5.931 -1.462 -3.168 H23 4Q0 59 4Q0 H24 H24 H 0 1 N N N -9.387 -2.548 14.403 -7.535 -0.752 -3.475 H24 4Q0 60 4Q0 H25 H25 H 0 1 N N N -8.331 -3.884 14.973 -6.063 0.165 -3.879 H25 4Q0 61 # 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 4Q0 C32 C31 SING N N 1 4Q0 C33 C31 SING N N 2 4Q0 C31 O30 SING N N 3 4Q0 O30 C27 SING N N 4 4Q0 C27 C26 DOUB Y N 5 4Q0 C27 C22 SING Y N 6 4Q0 C26 C25 SING Y N 7 4Q0 O28 C23 DOUB N N 8 4Q0 C22 C23 SING N N 9 4Q0 C22 C21 DOUB Y N 10 4Q0 C25 C24 DOUB Y N 11 4Q0 C23 N19 SING N N 12 4Q0 C21 C24 SING Y N 13 4Q0 C21 C20 SING N N 14 4Q0 N19 C20 SING N N 15 4Q0 N19 C11 SING N N 16 4Q0 C20 O29 DOUB N N 17 4Q0 C10 C11 SING N N 18 4Q0 C10 C6 SING N N 19 4Q0 N C6 DOUB N N 20 4Q0 N C3 SING N N 21 4Q0 C6 N7 SING N N 22 4Q0 C2 C3 DOUB Y N 23 4Q0 C2 C1 SING Y N 24 4Q0 C3 C4 SING Y N 25 4Q0 C16 C15 DOUB Y N 26 4Q0 C16 C9 SING Y N 27 4Q0 N7 C9 SING N N 28 4Q0 N7 C8 SING N N 29 4Q0 C15 C14 SING Y N 30 4Q0 C1 C DOUB Y N 31 4Q0 C9 C12 DOUB Y N 32 4Q0 C14 O17 SING N N 33 4Q0 C14 C13 DOUB Y N 34 4Q0 C12 C13 SING Y N 35 4Q0 C4 C8 SING N N 36 4Q0 C4 C5 DOUB Y N 37 4Q0 O17 C18 SING N N 38 4Q0 C8 O DOUB N N 39 4Q0 C C5 SING Y N 40 4Q0 C2 H1 SING N N 41 4Q0 C5 H2 SING N N 42 4Q0 C10 H3 SING N N 43 4Q0 C10 H4 SING N N 44 4Q0 C11 H5 SING N N 45 4Q0 C11 H6 SING N N 46 4Q0 C12 H7 SING N N 47 4Q0 C13 H8 SING N N 48 4Q0 C15 H9 SING N N 49 4Q0 C18 H10 SING N N 50 4Q0 C18 H11 SING N N 51 4Q0 C18 H12 SING N N 52 4Q0 C H13 SING N N 53 4Q0 C1 H14 SING N N 54 4Q0 C16 H15 SING N N 55 4Q0 C24 H16 SING N N 56 4Q0 C25 H17 SING N N 57 4Q0 C26 H18 SING N N 58 4Q0 C31 H19 SING N N 59 4Q0 C32 H20 SING N N 60 4Q0 C32 H21 SING N N 61 4Q0 C32 H22 SING N N 62 4Q0 C33 H23 SING N N 63 4Q0 C33 H24 SING N N 64 4Q0 C33 H25 SING N N 65 # 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 4Q0 SMILES ACDLabs 12.01 "c1c5c(ccc1)C(=O)N(c2ccc(cc2)OC)C(CCN4C(=O)c3cccc(c3C4=O)OC(C)C)=N5" 4Q0 InChI InChI 1.03 "InChI=1S/C28H25N3O5/c1-17(2)36-23-10-6-8-21-25(23)28(34)30(26(21)32)16-15-24-29-22-9-5-4-7-20(22)27(33)31(24)18-11-13-19(35-3)14-12-18/h4-14,17H,15-16H2,1-3H3" 4Q0 InChIKey InChI 1.03 UUAAHYNWZKQZBM-UHFFFAOYSA-N 4Q0 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)c5cccc(OC(C)C)c5C4=O" 4Q0 SMILES CACTVS 3.385 "COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)c5cccc(OC(C)C)c5C4=O" 4Q0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)Oc1cccc2c1C(=O)N(C2=O)CCC3=Nc4ccccc4C(=O)N3c5ccc(cc5)OC" 4Q0 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)Oc1cccc2c1C(=O)N(C2=O)CCC3=Nc4ccccc4C(=O)N3c5ccc(cc5)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 4Q0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione" 4Q0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-[3-(4-methoxyphenyl)-4-oxidanylidene-quinazolin-2-yl]ethyl]-4-propan-2-yloxy-isoindole-1,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4Q0 "Create component" 2015-05-06 RCSB 4Q0 "Initial release" 2015-08-12 RCSB #