data_FSS # _chem_comp.id FSS _chem_comp.name "3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 Cl2 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 501.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FSS _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 3FSF _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 FSS N3 N3 N 0 1 Y N N 23.106 10.311 32.959 0.336 1.557 -1.135 N3 FSS 1 FSS C4 C4 C 0 1 Y N N 23.389 9.089 32.478 -0.805 1.150 -0.598 C4 FSS 2 FSS C6 C6 C 0 1 Y N N 21.403 8.926 31.222 0.260 -0.397 0.741 C6 FSS 3 FSS C7 C7 C 0 1 Y N N 21.004 10.247 31.687 1.461 0.001 0.206 C7 FSS 4 FSS C8 C8 C 0 1 Y N N 21.955 10.904 32.594 1.485 1.009 -0.760 C8 FSS 5 FSS C10 C10 C 0 1 N N N 20.409 12.883 32.756 3.868 0.880 -0.947 C10 FSS 6 FSS C15 C15 C 0 1 Y N N 17.056 12.415 32.329 5.985 -0.043 1.329 C15 FSS 7 FSS C17 C17 C 0 1 Y N N 15.670 13.912 30.936 7.735 -1.636 0.953 C17 FSS 8 FSS C22 C22 C 0 1 Y N N 25.630 9.157 33.748 -3.193 1.413 -0.377 C22 FSS 9 FSS C24 C24 C 0 1 Y N N 28.006 9.655 34.173 -4.411 0.885 1.620 C24 FSS 10 FSS C26 C26 C 0 1 Y N N 26.229 10.528 35.703 -5.549 0.979 -0.494 C26 FSS 11 FSS N38 N38 N 0 1 N N N 24.639 8.496 32.898 -1.988 1.742 -1.010 N38 FSS 12 FSS C23 C23 C 0 1 Y N N 27.009 9.029 33.375 -3.222 1.203 0.996 C23 FSS 13 FSS C25 C25 C 0 1 Y N N 27.617 10.404 35.339 -5.577 0.775 0.877 C25 FSS 14 FSS O28 O28 O 0 1 N N N 28.623 10.993 36.086 -6.750 0.466 1.494 O28 FSS 15 FSS C29 C29 C 0 1 N N N 28.365 11.763 37.267 -7.911 0.369 0.668 C29 FSS 16 FSS N30 N30 N 0 1 N N N 29.409 11.542 38.296 -7.928 -0.939 -0.001 N30 FSS 17 FSS C32 C32 C 0 1 N N N 28.883 10.778 39.458 -8.446 -1.982 0.894 C32 FSS 18 FSS C33 C33 C 0 1 N N N 29.587 9.422 39.612 -7.368 -2.363 1.910 C33 FSS 19 FSS C31 C31 C 0 1 N N N 29.928 12.858 38.738 -8.704 -0.882 -1.248 C31 FSS 20 FSS C34 C34 C 0 1 N N N 31.439 12.980 38.486 -8.364 -2.095 -2.115 C34 FSS 21 FSS C27 C27 C 0 1 Y N N 25.247 9.908 34.914 -4.361 1.303 -1.120 C27 FSS 22 FSS N5 N5 N 0 1 Y N N 22.558 8.381 31.615 -0.851 0.196 0.319 N5 FSS 23 FSS N9 N9 N 0 1 N N N 21.645 12.196 33.105 2.692 1.413 -1.303 N9 FSS 24 FSS C37 C37 C 0 1 N N N 22.598 12.875 34.025 2.683 2.473 -2.315 C37 FSS 25 FSS O34 O34 O 0 1 N N N 20.118 14.022 33.205 4.878 1.299 -1.478 O34 FSS 26 FSS N11 N11 N 0 1 N N N 19.479 12.182 31.844 3.987 -0.097 -0.029 N11 FSS 27 FSS C14 C14 C 0 1 Y N N 18.238 12.770 31.511 5.247 -0.613 0.300 C14 FSS 28 FSS CL36 CL36 CL 0 0 N N N 17.194 11.292 33.654 5.348 1.311 2.210 CL36 FSS 29 FSS C16 C16 C 0 1 Y N N 15.795 12.996 32.019 7.226 -0.558 1.654 C16 FSS 30 FSS C18 C18 C 0 1 Y N N 16.804 14.268 30.133 7.004 -2.202 -0.075 C18 FSS 31 FSS C19 C19 C 0 1 Y N N 18.081 13.719 30.398 5.760 -1.696 -0.403 C19 FSS 32 FSS CL35 CL35 CL 0 0 N N N 19.426 14.165 29.412 4.845 -2.408 -1.694 CL35 FSS 33 FSS C12 C12 C 0 1 N N N 19.796 10.871 31.319 2.772 -0.617 0.625 C12 FSS 34 FSS H6 H6 H 0 1 N N N 20.757 8.380 30.551 0.220 -1.175 1.489 H6 FSS 35 FSS H17 H17 H 0 1 N N N 14.706 14.346 30.716 8.704 -2.036 1.209 H17 FSS 36 FSS H24 H24 H 0 1 N N N 29.049 9.569 33.906 -4.435 0.725 2.688 H24 FSS 37 FSS H26 H26 H 0 1 N N N 25.945 11.095 36.578 -6.457 0.893 -1.072 H26 FSS 38 FSS HN38 HN38 H 0 0 N N N 24.841 7.568 32.585 -1.982 2.384 -1.737 HN38 FSS 39 FSS H23 H23 H 0 1 N N N 27.287 8.464 32.498 -2.314 1.288 1.574 H23 FSS 40 FSS H29 H29 H 0 1 N N N 28.351 12.830 36.999 -8.805 0.474 1.283 H29 FSS 41 FSS H29A H29A H 0 0 N N N 27.396 11.448 37.682 -7.892 1.160 -0.082 H29A FSS 42 FSS H32 H32 H 0 1 N N N 29.048 11.367 40.372 -9.324 -1.606 1.420 H32 FSS 43 FSS H32A H32A H 0 0 N N N 27.812 10.592 39.291 -8.721 -2.859 0.309 H32A FSS 44 FSS H33 H33 H 0 1 N N N 29.755 8.981 38.619 -7.707 -3.218 2.496 H33 FSS 45 FSS H33A H33A H 0 0 N N N 30.553 9.566 40.118 -6.450 -2.624 1.384 H33A FSS 46 FSS H33B H33B H 0 0 N N N 28.957 8.748 40.210 -7.179 -1.520 2.574 H33B FSS 47 FSS H31 H31 H 0 1 N N N 29.410 13.650 38.178 -9.769 -0.890 -1.014 H31 FSS 48 FSS H31A H31A H 0 0 N N N 29.748 12.956 39.819 -8.457 0.032 -1.788 H31A FSS 49 FSS H34 H34 H 0 1 N N N 31.629 13.009 37.403 -7.282 -2.168 -2.230 H34 FSS 50 FSS H34A H34A H 0 0 N N N 31.814 13.904 38.949 -8.740 -3.000 -1.638 H34A FSS 51 FSS H34B H34B H 0 0 N N N 31.955 12.114 38.926 -8.826 -1.982 -3.096 H34B FSS 52 FSS H27 H27 H 0 1 N N N 24.204 9.995 35.182 -4.340 1.471 -2.186 H27 FSS 53 FSS H37 H37 H 0 1 N N N 23.553 13.042 33.506 2.777 3.443 -1.826 H37 FSS 54 FSS H37A H37A H 0 0 N N N 22.178 13.841 34.340 3.519 2.329 -3.000 H37A FSS 55 FSS H37B H37B H 0 0 N N N 22.767 12.243 34.909 1.747 2.435 -2.872 H37B FSS 56 FSS H16 H16 H 0 1 N N N 14.927 12.741 32.609 7.800 -0.117 2.457 H16 FSS 57 FSS H18 H18 H 0 1 N N N 16.682 14.964 29.316 7.405 -3.044 -0.621 H18 FSS 58 FSS H12 H12 H 0 1 N N N 19.826 10.977 30.225 2.882 -0.477 1.701 H12 FSS 59 FSS H12A H12A H 0 0 N N N 19.021 10.220 31.751 2.717 -1.688 0.432 H12A FSS 60 # 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 FSS C4 N3 DOUB Y N 1 FSS C8 N3 SING Y N 2 FSS N5 C4 SING Y N 3 FSS C4 N38 SING N N 4 FSS C6 N5 DOUB Y N 5 FSS C6 C7 SING Y N 6 FSS C6 H6 SING N N 7 FSS C12 C7 SING N N 8 FSS C7 C8 DOUB Y N 9 FSS C8 N9 SING N N 10 FSS N11 C10 SING N N 11 FSS C10 N9 SING N N 12 FSS C10 O34 DOUB N N 13 FSS C14 C15 DOUB Y N 14 FSS C16 C15 SING Y N 15 FSS C15 CL36 SING N N 16 FSS C18 C17 SING Y N 17 FSS C17 C16 DOUB Y N 18 FSS C17 H17 SING N N 19 FSS N38 C22 SING N N 20 FSS C23 C22 DOUB Y N 21 FSS C22 C27 SING Y N 22 FSS C23 C24 SING Y N 23 FSS C24 C25 DOUB Y N 24 FSS C24 H24 SING N N 25 FSS C27 C26 DOUB Y N 26 FSS C25 C26 SING Y N 27 FSS C26 H26 SING N N 28 FSS N38 HN38 SING N N 29 FSS C23 H23 SING N N 30 FSS C25 O28 SING N N 31 FSS O28 C29 SING N N 32 FSS C29 N30 SING N N 33 FSS C29 H29 SING N N 34 FSS C29 H29A SING N N 35 FSS N30 C31 SING N N 36 FSS N30 C32 SING N N 37 FSS C32 C33 SING N N 38 FSS C32 H32 SING N N 39 FSS C32 H32A SING N N 40 FSS C33 H33 SING N N 41 FSS C33 H33A SING N N 42 FSS C33 H33B SING N N 43 FSS C34 C31 SING N N 44 FSS C31 H31 SING N N 45 FSS C31 H31A SING N N 46 FSS C34 H34 SING N N 47 FSS C34 H34A SING N N 48 FSS C34 H34B SING N N 49 FSS C27 H27 SING N N 50 FSS N9 C37 SING N N 51 FSS C37 H37 SING N N 52 FSS C37 H37A SING N N 53 FSS C37 H37B SING N N 54 FSS C12 N11 SING N N 55 FSS C14 N11 SING N N 56 FSS C19 C14 SING Y N 57 FSS C16 H16 SING N N 58 FSS C18 C19 DOUB Y N 59 FSS C18 H18 SING N N 60 FSS CL35 C19 SING N N 61 FSS C12 H12 SING N N 62 FSS C12 H12A SING N N 63 # 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 FSS SMILES ACDLabs 10.04 "Clc4cccc(Cl)c4N2C(=O)N(c1nc(ncc1C2)Nc3ccc(OCN(CC)CC)cc3)C" FSS SMILES_CANONICAL CACTVS 3.341 "CCN(CC)COc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1" FSS SMILES CACTVS 3.341 "CCN(CC)COc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1" FSS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN(CC)COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C" FSS SMILES "OpenEye OEToolkits" 1.5.0 "CCN(CC)COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C" FSS InChI InChI 1.03 "InChI=1S/C24H26Cl2N6O2/c1-4-31(5-2)15-34-18-11-9-17(10-12-18)28-23-27-13-16-14-32(24(33)30(3)22(16)29-23)21-19(25)7-6-8-20(21)26/h6-13H,4-5,14-15H2,1-3H3,(H,27,28,29)" FSS InChIKey InChI 1.03 MROKTXFTKSWSMO-UHFFFAOYSA-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 FSS "SYSTEMATIC NAME" ACDLabs 10.04 "3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" FSS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(2,6-dichlorophenyl)-7-[[4-(diethylaminomethoxy)phenyl]amino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-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 FSS "Create component" 2009-01-12 RCSB FSS "Modify aromatic_flag" 2011-06-04 RCSB FSS "Modify descriptor" 2011-06-04 RCSB #