data_3FN # _chem_comp.id 3FN _chem_comp.name "6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 F2 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-29 _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 388.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3FN _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 3FLN _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 3FN C1 C1 C 0 1 N N N 26.892 9.031 30.267 -6.628 -0.681 -0.314 C1 3FN 1 3FN C2 C2 C 0 1 N N N 28.227 9.677 30.646 -7.820 0.045 0.317 C2 3FN 2 3FN C4 C4 C 0 1 N N N 28.480 8.216 32.554 -6.691 2.158 0.200 C4 3FN 3 3FN C5 C5 C 0 1 N N N 27.135 7.549 32.262 -5.455 1.517 -0.435 C5 3FN 4 3FN C24 C24 C 0 1 Y N N 15.937 10.572 31.744 6.327 0.810 0.204 C24 3FN 5 3FN O3 O3 O 0 1 N N N 29.054 8.731 31.342 -7.851 1.397 -0.145 O3 3FN 6 3FN C15 C15 C 0 1 N N N 21.331 12.534 31.260 1.623 -1.423 -0.351 C15 3FN 7 3FN C25 C25 C 0 1 Y N N 17.210 11.134 31.808 5.405 0.104 0.954 C25 3FN 8 3FN C8 C8 C 0 1 Y N N 23.812 8.428 31.027 -2.932 -0.452 -0.087 C8 3FN 9 3FN C6 C6 C 0 1 N N N 26.209 8.535 31.541 -5.339 0.066 0.042 C6 3FN 10 3FN C10 C10 C 0 1 Y N N 21.424 9.743 30.780 -0.480 -0.198 0.957 C10 3FN 11 3FN C17 C17 C 0 1 N N N 20.198 10.405 30.650 0.871 -0.080 1.498 C17 3FN 12 3FN C23 C23 C 0 1 Y N N 15.145 10.787 30.616 5.920 1.498 -0.927 C23 3FN 13 3FN C22 C22 C 0 1 Y N N 15.618 11.558 29.560 4.590 1.480 -1.308 C22 3FN 14 3FN C21 C21 C 0 1 Y N N 16.887 12.126 29.633 3.664 0.776 -0.561 C21 3FN 15 3FN C9 C9 C 0 1 Y N N 22.580 10.442 31.144 -0.689 -0.946 -0.223 C9 3FN 16 3FN C11 C11 C 0 1 Y N N 21.518 8.369 30.543 -1.581 0.402 1.578 C11 3FN 17 3FN C16 C16 C 0 1 N N N 20.109 11.781 30.881 1.888 -0.695 0.833 C16 3FN 18 3FN C20 C20 C 0 1 Y N N 17.685 11.909 30.750 4.069 0.086 0.572 C20 3FN 19 3FN C18 C18 C 0 1 N N N 23.782 12.559 31.763 0.161 -2.302 -2.078 C18 3FN 20 3FN F2 F2 F 0 1 N N N 17.968 10.919 32.894 5.801 -0.568 2.057 F2 3FN 21 3FN F1 F1 F 0 1 N N N 13.921 10.241 30.536 6.823 2.188 -1.658 F1 3FN 22 3FN O26 O26 O 0 1 N N N 18.932 12.488 30.779 3.159 -0.608 1.307 O26 3FN 23 3FN N7 N7 N 0 1 Y N N 22.697 7.737 30.668 -2.772 0.259 1.023 N7 3FN 24 3FN O19 O19 O 0 1 N N N 21.255 13.765 31.468 2.546 -1.966 -0.933 O19 3FN 25 3FN N14 N14 N 0 1 N N N 22.554 11.838 31.386 0.379 -1.536 -0.849 N14 3FN 26 3FN N12 N12 N 0 1 Y N N 23.744 9.763 31.259 -1.921 -1.045 -0.705 N12 3FN 27 3FN N13 N13 N 0 1 N N N 25.010 7.795 31.153 -4.201 -0.578 -0.618 N13 3FN 28 3FN H1 H1 H 0 1 N N N 26.251 9.771 29.766 -6.577 -1.699 0.071 H1 3FN 29 3FN H1A H1A H 0 1 N N N 27.065 8.188 29.582 -6.748 -0.706 -1.397 H1A 3FN 30 3FN H2 H2 H 0 1 N N N 28.743 10.006 29.732 -8.744 -0.458 0.031 H2 3FN 31 3FN H2A H2A H 0 1 N N N 28.036 10.539 31.302 -7.720 0.034 1.402 H2A 3FN 32 3FN H4 H4 H 0 1 N N N 28.327 9.044 33.262 -6.577 2.174 1.284 H4 3FN 33 3FN H4A H4A H 0 1 N N N 29.164 7.470 32.986 -6.803 3.177 -0.169 H4A 3FN 34 3FN H5 H5 H 0 1 N N N 27.297 6.668 31.624 -5.550 1.537 -1.520 H5 3FN 35 3FN H5A H5A H 0 1 N N N 26.669 7.242 33.210 -4.564 2.070 -0.137 H5A 3FN 36 3FN H24 H24 H 0 1 N N N 15.566 9.974 32.563 7.365 0.828 0.503 H24 3FN 37 3FN H6 H6 H 0 1 N N N 25.970 9.389 32.192 -5.194 0.048 1.122 H6 3FN 38 3FN H17 H17 H 0 1 N N N 19.315 9.850 30.370 1.060 0.485 2.398 H17 3FN 39 3FN H22 H22 H 0 1 N N N 15.003 11.716 28.686 4.274 2.018 -2.190 H22 3FN 40 3FN H21 H21 H 0 1 N N N 17.252 12.736 28.820 2.626 0.763 -0.859 H21 3FN 41 3FN H11 H11 H 0 1 N N N 20.638 7.812 30.258 -1.459 0.975 2.485 H11 3FN 42 3FN H18 H18 H 0 1 N N N 24.392 12.739 30.866 1.112 -2.697 -2.435 H18 3FN 43 3FN H18A H18A H 0 0 N N N 23.515 13.522 32.224 -0.522 -3.128 -1.876 H18A 3FN 44 3FN H18B H18B H 0 0 N N N 24.356 11.955 32.481 -0.271 -1.652 -2.839 H18B 3FN 45 3FN HN13 HN13 H 0 0 N N N 24.878 7.098 31.858 -4.339 -1.093 -1.429 HN13 3FN 46 # 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 3FN C1 C2 SING N N 1 3FN C1 C6 SING N N 2 3FN C2 O3 SING N N 3 3FN C4 C5 SING N N 4 3FN C4 O3 SING N N 5 3FN C5 C6 SING N N 6 3FN C24 C25 DOUB Y N 7 3FN C24 C23 SING Y N 8 3FN C15 C16 SING N N 9 3FN C15 O19 DOUB N N 10 3FN C15 N14 SING N N 11 3FN C25 C20 SING Y N 12 3FN C25 F2 SING N N 13 3FN C8 N7 DOUB Y N 14 3FN C8 N12 SING Y N 15 3FN C8 N13 SING N N 16 3FN C6 N13 SING N N 17 3FN C10 C17 SING N N 18 3FN C10 C9 SING Y N 19 3FN C10 C11 DOUB Y N 20 3FN C17 C16 DOUB N N 21 3FN C23 C22 DOUB Y N 22 3FN C23 F1 SING N N 23 3FN C22 C21 SING Y N 24 3FN C21 C20 DOUB Y N 25 3FN C9 N14 SING N N 26 3FN C9 N12 DOUB Y N 27 3FN C11 N7 SING Y N 28 3FN C16 O26 SING N N 29 3FN C20 O26 SING N N 30 3FN C18 N14 SING N N 31 3FN C1 H1 SING N N 32 3FN C1 H1A SING N N 33 3FN C2 H2 SING N N 34 3FN C2 H2A SING N N 35 3FN C4 H4 SING N N 36 3FN C4 H4A SING N N 37 3FN C5 H5 SING N N 38 3FN C5 H5A SING N N 39 3FN C24 H24 SING N N 40 3FN C6 H6 SING N N 41 3FN C17 H17 SING N N 42 3FN C22 H22 SING N N 43 3FN C21 H21 SING N N 44 3FN C11 H11 SING N N 45 3FN C18 H18 SING N N 46 3FN C18 H18A SING N N 47 3FN C18 H18B SING N N 48 3FN N13 HN13 SING N N 49 # 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 3FN SMILES ACDLabs 10.04 "Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC3CCOCC3)C)c(F)c4" 3FN SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F" 3FN SMILES CACTVS 3.341 "CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F" 3FN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O)Oc4ccc(cc4F)F" 3FN SMILES "OpenEye OEToolkits" 1.5.0 "CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O)Oc4ccc(cc4F)F" 3FN InChI InChI 1.03 "InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)" 3FN InChIKey InChI 1.03 KKKRKRMVJRHDMG-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 3FN "SYSTEMATIC NAME" ACDLabs 10.04 "6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one" 3FN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(2,4-difluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[6,5-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 3FN "Create component" 2008-12-29 RCSB 3FN "Modify aromatic_flag" 2011-06-04 RCSB 3FN "Modify descriptor" 2011-06-04 RCSB #