data_FLZ # _chem_comp.id FLZ _chem_comp.name "8-methyl-6-phenoxy-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 H20 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-30 _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 352.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FLZ _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 3FLZ _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 FLZ O11 O11 O 0 1 N N N 19.141 12.685 31.220 3.818 0.204 -1.378 O11 FLZ 1 FLZ C10 C10 C 0 1 N N N 20.360 10.581 31.168 1.511 0.683 -1.361 C10 FLZ 2 FLZ C6 C6 C 0 1 Y N N 22.768 10.592 31.407 -0.009 -0.865 -0.164 C6 FLZ 3 FLZ C5 C5 C 0 1 Y N N 21.571 9.889 31.236 0.167 0.306 -0.933 C5 FLZ 4 FLZ C4 C4 C 0 1 Y N N 21.617 8.499 31.127 -0.957 1.072 -1.262 C4 FLZ 5 FLZ C2 C2 C 0 1 Y N N 23.952 8.548 31.364 -2.271 -0.442 -0.116 C2 FLZ 6 FLZ C9 C9 C 0 1 N N N 20.326 11.980 31.279 2.552 -0.116 -0.998 C9 FLZ 7 FLZ C12 C12 C 0 1 Y N N 17.897 12.124 31.385 4.703 0.561 -0.411 C12 FLZ 8 FLZ C14 C14 C 0 1 N N N 24.017 12.745 31.701 0.894 -2.844 0.965 C14 FLZ 9 FLZ C22 C22 C 0 1 N N N 27.229 7.761 32.741 -5.955 -0.877 -0.050 C22 FLZ 10 FLZ C15 C15 C 0 1 Y N N 16.979 12.184 30.332 6.034 0.780 -0.735 C15 FLZ 11 FLZ C17 C17 C 0 1 Y N N 15.364 11.002 31.681 6.505 1.290 1.557 C17 FLZ 12 FLZ C16 C16 C 0 1 Y N N 15.712 11.620 30.480 6.932 1.144 0.250 C16 FLZ 13 FLZ C18 C18 C 0 1 Y N N 16.275 10.945 32.734 5.177 1.077 1.881 C18 FLZ 14 FLZ O13 O13 O 0 1 N N N 21.477 13.938 31.549 3.262 -1.983 0.087 O13 FLZ 15 FLZ C8 C8 C 0 1 N N N 21.515 12.691 31.452 2.318 -1.280 -0.228 C8 FLZ 16 FLZ C19 C19 C 0 1 Y N N 17.540 11.509 32.589 4.275 0.713 0.900 C19 FLZ 17 FLZ N1 N1 N 0 1 Y N N 22.795 7.854 31.192 -2.141 0.666 -0.838 N1 FLZ 18 FLZ N7 N7 N 0 1 N N N 22.758 12.005 31.518 1.080 -1.629 0.168 N7 FLZ 19 FLZ N3 N3 N 0 1 Y N N 23.929 9.901 31.467 -1.236 -1.197 0.219 N3 FLZ 20 FLZ N20 N20 N 0 1 N N N 25.141 7.900 31.428 -3.532 -0.820 0.301 N20 FLZ 21 FLZ C21 C21 C 0 1 N N N 26.346 8.617 31.822 -4.696 -0.004 -0.054 C21 FLZ 22 FLZ C26 C26 C 0 1 N N N 27.123 9.074 30.584 -4.865 1.121 0.973 C26 FLZ 23 FLZ C25 C25 C 0 1 N N N 28.445 9.726 30.995 -6.128 1.920 0.639 C25 FLZ 24 FLZ O24 O24 O 0 1 N N N 29.218 8.801 31.770 -7.256 1.043 0.629 O24 FLZ 25 FLZ C23 C23 C 0 1 N N N 28.588 8.417 33.002 -7.175 -0.000 -0.344 C23 FLZ 26 FLZ H10 H10 H 0 1 N N N 19.439 10.034 31.028 1.674 1.571 -1.953 H10 FLZ 27 FLZ H4 H4 H 0 1 N N N 20.704 7.939 30.990 -0.859 1.974 -1.847 H4 FLZ 28 FLZ H14 H14 H 0 1 N N N 24.480 12.930 30.721 0.726 -3.692 0.301 H14 FLZ 29 FLZ H14A H14A H 0 0 N N N 23.809 13.706 32.195 1.785 -3.023 1.567 H14A FLZ 30 FLZ H14B H14B H 0 0 N N N 24.703 12.153 32.325 0.032 -2.719 1.620 H14B FLZ 31 FLZ H22 H22 H 0 1 N N N 26.712 7.629 33.703 -5.866 -1.647 -0.817 H22 FLZ 32 FLZ H22A H22A H 0 0 N N N 27.405 6.796 32.244 -6.070 -1.346 0.927 H22A FLZ 33 FLZ H15 H15 H 0 1 N N N 17.251 12.667 29.405 6.369 0.666 -1.755 H15 FLZ 34 FLZ H17 H17 H 0 1 N N N 14.383 10.565 31.796 7.208 1.574 2.326 H17 FLZ 35 FLZ H16 H16 H 0 1 N N N 15.002 11.662 29.667 7.969 1.315 -0.001 H16 FLZ 36 FLZ H18 H18 H 0 1 N N N 16.000 10.464 33.661 4.846 1.191 2.903 H18 FLZ 37 FLZ H19 H19 H 0 1 N N N 18.245 11.471 33.406 3.239 0.547 1.153 H19 FLZ 38 FLZ HN20 HN20 H 0 0 N N N 25.022 7.170 32.101 -3.648 -1.626 0.828 HN20 FLZ 39 FLZ H21 H21 H 0 1 N N N 26.043 9.508 32.392 -4.552 0.425 -1.046 H21 FLZ 40 FLZ H26 H26 H 0 1 N N N 27.333 8.202 29.947 -4.958 0.692 1.971 H26 FLZ 41 FLZ H26A H26A H 0 0 N N N 26.518 9.809 30.033 -3.997 1.779 0.938 H26A FLZ 42 FLZ H25 H25 H 0 1 N N N 29.009 10.009 30.094 -6.276 2.695 1.391 H25 FLZ 43 FLZ H25A H25A H 0 0 N N N 28.238 10.623 31.597 -6.017 2.382 -0.342 H25A FLZ 44 FLZ H23 H23 H 0 1 N N N 28.439 9.313 33.622 -7.078 0.436 -1.338 H23 FLZ 45 FLZ H23A H23A H 0 0 N N N 29.235 7.692 33.517 -8.078 -0.609 -0.300 H23A FLZ 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 FLZ O11 C9 SING N N 1 FLZ O11 C12 SING N N 2 FLZ C10 C5 SING N N 3 FLZ C10 C9 DOUB N N 4 FLZ C6 C5 DOUB Y N 5 FLZ C6 N7 SING N N 6 FLZ C6 N3 SING Y N 7 FLZ C5 C4 SING Y N 8 FLZ C4 N1 DOUB Y N 9 FLZ C2 N1 SING Y N 10 FLZ C2 N3 DOUB Y N 11 FLZ C2 N20 SING N N 12 FLZ C9 C8 SING N N 13 FLZ C12 C15 DOUB Y N 14 FLZ C12 C19 SING Y N 15 FLZ C14 N7 SING N N 16 FLZ C22 C21 SING N N 17 FLZ C22 C23 SING N N 18 FLZ C15 C16 SING Y N 19 FLZ C17 C16 DOUB Y N 20 FLZ C17 C18 SING Y N 21 FLZ C18 C19 DOUB Y N 22 FLZ O13 C8 DOUB N N 23 FLZ C8 N7 SING N N 24 FLZ N20 C21 SING N N 25 FLZ C21 C26 SING N N 26 FLZ C26 C25 SING N N 27 FLZ C25 O24 SING N N 28 FLZ O24 C23 SING N N 29 FLZ C10 H10 SING N N 30 FLZ C4 H4 SING N N 31 FLZ C14 H14 SING N N 32 FLZ C14 H14A SING N N 33 FLZ C14 H14B SING N N 34 FLZ C22 H22 SING N N 35 FLZ C22 H22A SING N N 36 FLZ C15 H15 SING N N 37 FLZ C17 H17 SING N N 38 FLZ C16 H16 SING N N 39 FLZ C18 H18 SING N N 40 FLZ C19 H19 SING N N 41 FLZ N20 HN20 SING N N 42 FLZ C21 H21 SING N N 43 FLZ C26 H26 SING N N 44 FLZ C26 H26A SING N N 45 FLZ C25 H25 SING N N 46 FLZ C25 H25A SING N N 47 FLZ C23 H23 SING N N 48 FLZ C23 H23A 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 FLZ SMILES ACDLabs 10.04 "O=C3N(c1nc(ncc1C=C3Oc2ccccc2)NC4CCOCC4)C" FLZ SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccccc4" FLZ SMILES CACTVS 3.341 "CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccccc4" FLZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O)Oc4ccccc4" FLZ SMILES "OpenEye OEToolkits" 1.5.0 "CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O)Oc4ccccc4" FLZ InChI InChI 1.03 "InChI=1S/C19H20N4O3/c1-23-17-13(11-16(18(23)24)26-15-5-3-2-4-6-15)12-20-19(22-17)21-14-7-9-25-10-8-14/h2-6,11-12,14H,7-10H2,1H3,(H,20,21,22)" FLZ InChIKey InChI 1.03 MQCPQHIQHJWGCZ-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 FLZ "SYSTEMATIC NAME" ACDLabs 10.04 "8-methyl-6-phenoxy-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one" FLZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-methyl-2-(oxan-4-ylamino)-6-phenoxy-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 FLZ "Create component" 2008-12-30 RCSB FLZ "Modify aromatic_flag" 2011-06-04 RCSB FLZ "Modify descriptor" 2011-06-04 RCSB #