data_04K # _chem_comp.id 04K _chem_comp.name "2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 F N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-09 _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 477.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 04K _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 3PJ2 _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 04K N1 N1 N 0 1 Y N N -20.720 5.001 -19.036 -0.151 -0.694 -0.730 N1 04K 1 04K C2 C2 C 0 1 Y N N -19.512 5.497 -19.296 -0.010 -1.582 0.247 C2 04K 2 04K N3 N3 N 0 1 Y N N -18.647 5.788 -18.326 1.177 -1.990 0.671 N3 04K 3 04K C4 C4 C 0 1 Y N N -21.123 4.774 -17.796 0.900 -0.168 -1.334 C4 04K 4 04K C5 C5 C 0 1 Y N N -20.244 5.059 -16.742 2.175 -0.567 -0.921 C5 04K 5 04K C6 C6 C 0 1 Y N N -18.963 5.591 -17.043 2.287 -1.514 0.121 C6 04K 6 04K N7 N7 N 0 1 N N N -18.091 5.873 -16.010 3.529 -1.918 0.540 N7 04K 7 04K C8 C8 C 0 1 N N N -18.433 5.630 -14.717 4.645 -1.426 -0.026 C8 04K 8 04K C9 C9 C 0 1 N N N -19.705 5.093 -14.362 4.591 -0.475 -1.074 C9 04K 9 04K C10 C10 C 0 1 N N N -20.608 4.808 -15.347 3.388 -0.035 -1.535 C10 04K 10 04K O11 O11 O 0 1 N N N -20.009 4.832 -13.049 5.743 -0.001 -1.620 O11 04K 11 04K C12 C12 C 0 1 Y N N -20.755 5.736 -12.344 6.540 0.783 -0.847 C12 04K 12 04K N13 N13 N 0 1 N N N -19.204 5.701 -20.631 -1.144 -2.100 0.845 N13 04K 13 04K C14 C14 C 0 1 Y N N -17.948 5.999 -21.196 -2.406 -1.601 0.501 C14 04K 14 04K C15 C15 C 0 1 Y N N -17.721 5.607 -22.516 -3.491 -2.462 0.407 C15 04K 15 04K C16 C16 C 0 1 Y N N -16.516 5.888 -23.140 -4.736 -1.970 0.069 C16 04K 16 04K C17 C17 C 0 1 Y N N -15.514 6.566 -22.454 -4.903 -0.615 -0.178 C17 04K 17 04K C18 C18 C 0 1 Y N N -15.739 6.976 -21.136 -3.819 0.246 -0.086 C18 04K 18 04K C19 C19 C 0 1 Y N N -16.947 6.694 -20.510 -2.575 -0.244 0.259 C19 04K 19 04K O20 O20 O 0 1 N N N -14.338 6.835 -23.101 -6.129 -0.131 -0.512 O20 04K 20 04K C21 C21 C 0 1 N N N -13.240 6.287 -22.368 -6.228 1.275 -0.753 C21 04K 21 04K C22 C22 C 0 1 N N N -11.932 6.462 -23.149 -7.672 1.630 -1.113 C22 04K 22 04K N23 N23 N 0 1 N N N -11.879 5.568 -24.319 -8.542 1.371 0.042 N23 04K 23 04K C24 C24 C 0 1 N N N -10.719 6.012 -25.113 -8.225 2.279 1.154 C24 04K 24 04K C25 C25 C 0 1 N N N -11.075 6.061 -26.602 -8.825 1.727 2.449 C25 04K 25 04K C26 C26 C 0 1 N N N -11.559 4.211 -23.839 -9.958 1.473 -0.333 C26 04K 26 04K C27 C27 C 0 1 N N N -12.509 3.191 -24.476 -10.372 0.220 -1.107 C27 04K 27 04K O28 O28 O 0 1 N N N -17.635 5.875 -13.823 5.731 -1.808 0.373 O28 04K 28 04K C29 C29 C 0 1 N N N -16.765 6.424 -16.330 3.641 -2.899 1.622 C29 04K 29 04K C30 C30 C 0 1 Y N N -20.502 5.829 -10.977 7.774 1.201 -1.323 C30 04K 30 04K C31 C31 C 0 1 Y N N -21.220 6.703 -10.178 8.583 1.998 -0.537 C31 04K 31 04K C32 C32 C 0 1 Y N N -22.214 7.491 -10.741 8.163 2.380 0.726 C32 04K 32 04K C33 C33 C 0 1 Y N N -22.485 7.395 -12.102 6.931 1.964 1.202 C33 04K 33 04K C34 C34 C 0 1 Y N N -21.764 6.519 -12.903 6.117 1.171 0.416 C34 04K 34 04K F35 F35 F 0 1 N N N -22.917 8.348 -9.962 8.955 3.159 1.493 F35 04K 35 04K H4 H4 H 0 1 N N N -22.108 4.378 -17.600 0.777 0.554 -2.129 H4 04K 36 04K H10 H10 H 0 1 N N N -21.578 4.403 -15.099 3.333 0.689 -2.334 H10 04K 37 04K HN13 HN13 H 0 0 N N N -19.967 5.628 -21.273 -1.065 -2.809 1.502 HN13 04K 38 04K H15 H15 H 0 1 N N N -18.493 5.079 -23.057 -3.362 -3.517 0.599 H15 04K 39 04K H16 H16 H 0 1 N N N -16.354 5.580 -24.162 -5.580 -2.639 -0.004 H16 04K 40 04K H18 H18 H 0 1 N N N -14.970 7.514 -20.602 -3.949 1.301 -0.279 H18 04K 41 04K H19 H19 H 0 1 N N N -17.113 7.012 -19.491 -1.732 0.427 0.335 H19 04K 42 04K H21 H21 H 0 1 N N N -13.156 6.807 -21.402 -5.932 1.819 0.144 H21 04K 43 04K H21A H21A H 0 0 N N N -13.418 5.215 -22.199 -5.570 1.549 -1.578 H21A 04K 44 04K H22 H22 H 0 1 N N N -11.862 7.504 -23.495 -7.730 2.684 -1.383 H22 04K 45 04K H22A H22A H 0 0 N N N -11.088 6.227 -22.484 -7.997 1.020 -1.956 H22A 04K 46 04K H24 H24 H 0 1 N N N -10.418 7.017 -24.781 -7.143 2.359 1.260 H24 04K 47 04K H24A H24A H 0 0 N N N -9.889 5.306 -24.964 -8.644 3.264 0.949 H24A 04K 48 04K H25 H25 H 0 1 N N N -10.199 6.394 -27.178 -9.897 1.580 2.319 H25 04K 49 04K H25A H25A H 0 0 N N N -11.377 5.059 -26.940 -8.354 0.774 2.690 H25A 04K 50 04K H25B H25B H 0 0 N N N -11.905 6.766 -26.757 -8.650 2.435 3.260 H25B 04K 51 04K H26 H26 H 0 1 N N N -10.523 3.963 -24.114 -10.567 1.561 0.567 H26 04K 52 04K H26A H26A H 0 0 N N N -11.670 4.177 -22.745 -10.106 2.353 -0.959 H26A 04K 53 04K H27 H27 H 0 1 N N N -12.263 2.183 -24.112 -9.713 0.089 -1.965 H27 04K 54 04K H27A H27A H 0 0 N N N -13.546 3.436 -24.203 -10.298 -0.651 -0.456 H27A 04K 55 04K H27B H27B H 0 0 N N N -12.400 3.222 -25.570 -11.400 0.329 -1.452 H27B 04K 56 04K H29 H29 H 0 1 N N N -16.202 6.589 -15.400 3.654 -3.904 1.200 H29 04K 57 04K H29A H29A H 0 0 N N N -16.218 5.715 -16.969 4.564 -2.726 2.175 H29A 04K 58 04K H29B H29B H 0 0 N N N -16.884 7.380 -16.861 2.789 -2.798 2.294 H29B 04K 59 04K H30 H30 H 0 1 N N N -19.735 5.211 -10.534 8.103 0.902 -2.308 H30 04K 60 04K H31 H31 H 0 1 N N N -21.007 6.771 -9.121 9.544 2.323 -0.907 H31 04K 61 04K H33 H33 H 0 1 N N N -23.261 8.006 -12.539 6.605 2.262 2.188 H33 04K 62 04K H34 H34 H 0 1 N N N -21.985 6.444 -13.958 5.155 0.851 0.786 H34 04K 63 # 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 04K C2 N1 DOUB Y N 1 04K N1 C4 SING Y N 2 04K N13 C2 SING N N 3 04K C2 N3 SING Y N 4 04K N3 C6 DOUB Y N 5 04K C4 C5 DOUB Y N 6 04K C4 H4 SING N N 7 04K C6 C5 SING Y N 8 04K C5 C10 SING N N 9 04K C6 N7 SING N N 10 04K C29 N7 SING N N 11 04K N7 C8 SING N N 12 04K C8 C9 SING N N 13 04K C8 O28 DOUB N N 14 04K C10 C9 DOUB N N 15 04K C9 O11 SING N N 16 04K C10 H10 SING N N 17 04K O11 C12 SING N N 18 04K C34 C12 DOUB Y N 19 04K C12 C30 SING Y N 20 04K C14 N13 SING N N 21 04K N13 HN13 SING N N 22 04K C15 C14 DOUB Y N 23 04K C14 C19 SING Y N 24 04K C16 C15 SING Y N 25 04K C15 H15 SING N N 26 04K C16 C17 DOUB Y N 27 04K C16 H16 SING N N 28 04K O20 C17 SING N N 29 04K C17 C18 SING Y N 30 04K C18 C19 DOUB Y N 31 04K C18 H18 SING N N 32 04K C19 H19 SING N N 33 04K O20 C21 SING N N 34 04K C22 C21 SING N N 35 04K C21 H21 SING N N 36 04K C21 H21A SING N N 37 04K N23 C22 SING N N 38 04K C22 H22 SING N N 39 04K C22 H22A SING N N 40 04K C24 N23 SING N N 41 04K N23 C26 SING N N 42 04K C25 C24 SING N N 43 04K C24 H24 SING N N 44 04K C24 H24A SING N N 45 04K C25 H25 SING N N 46 04K C25 H25A SING N N 47 04K C25 H25B SING N N 48 04K C27 C26 SING N N 49 04K C26 H26 SING N N 50 04K C26 H26A SING N N 51 04K C27 H27 SING N N 52 04K C27 H27A SING N N 53 04K C27 H27B SING N N 54 04K C29 H29 SING N N 55 04K C29 H29A SING N N 56 04K C29 H29B SING N N 57 04K C30 C31 DOUB Y N 58 04K C30 H30 SING N N 59 04K C32 C31 SING Y N 60 04K C31 H31 SING N N 61 04K C33 C32 DOUB Y N 62 04K C32 F35 SING N N 63 04K C34 C33 SING Y N 64 04K C33 H33 SING N N 65 04K C34 H34 SING N N 66 # 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 04K SMILES ACDLabs 12.01 "Fc4ccc(OC3=Cc1c(nc(nc1)Nc2ccc(OCCN(CC)CC)cc2)N(C3=O)C)cc4" 04K SMILES_CANONICAL CACTVS 3.370 "CCN(CC)CCOc1ccc(Nc2ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1" 04K SMILES CACTVS 3.370 "CCN(CC)CCOc1ccc(Nc2ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1" 04K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4)F)C" 04K SMILES "OpenEye OEToolkits" 1.7.0 "CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4)F)C" 04K InChI InChI 1.03 "InChI=1S/C26H28FN5O3/c1-4-32(5-2)14-15-34-21-12-8-20(9-13-21)29-26-28-17-18-16-23(25(33)31(3)24(18)30-26)35-22-10-6-19(27)7-11-22/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,29,30)" 04K InChIKey InChI 1.03 PAJOHXKWGHBVDS-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 04K "SYSTEMATIC NAME" ACDLabs 12.01 "2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one" 04K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[[4-(2-diethylaminoethyloxy)phenyl]amino]-6-(4-fluorophenoxy)-8-methyl-pyrido[2,3-d]pyrimidin-7-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 04K "Create component" 2010-11-09 RCSB 04K "Modify aromatic_flag" 2011-06-04 RCSB 04K "Modify descriptor" 2011-06-04 RCSB #