data_RYA # _chem_comp.id RYA _chem_comp.name "(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 F2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-02 _chem_comp.pdbx_modified_date 2020-03-06 _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 359.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RYA _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 6VZH _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 RYA C4 C1 C 0 1 Y N N -30.404 3.028 48.866 -1.997 -1.028 -0.098 C4 RYA 1 RYA C14 C2 C 0 1 Y N N -26.664 6.607 49.233 2.807 -0.652 0.569 C14 RYA 2 RYA C5 C3 C 0 1 Y N N -28.634 4.760 47.836 0.174 0.468 0.353 C5 RYA 3 RYA C6 C4 C 0 1 Y N N -30.248 3.180 47.487 -0.741 -1.503 -0.423 C6 RYA 4 RYA C11 C5 C 0 1 Y N N -24.735 7.675 47.576 4.863 0.986 -0.319 C11 RYA 5 RYA C7 C6 C 0 1 N N N -32.274 1.407 48.581 -3.059 -3.240 -0.548 C7 RYA 6 RYA C8 C7 C 0 1 N N N -29.232 4.776 51.955 -3.321 2.212 0.928 C8 RYA 7 RYA C9 C8 C 0 1 Y N N -26.716 6.389 47.861 2.576 0.700 0.353 C9 RYA 8 RYA C10 C9 C 0 1 Y N N -25.745 6.928 47.026 3.606 1.518 -0.092 C10 RYA 9 RYA C12 C10 C 0 1 Y N N -24.657 7.906 48.937 5.093 -0.367 -0.108 C12 RYA 10 RYA C13 C11 C 0 1 Y N N -25.637 7.359 49.745 4.064 -1.184 0.342 C13 RYA 11 RYA N1 N1 N 0 1 N N N -29.702 3.712 51.060 -3.359 0.749 0.805 N1 RYA 12 RYA N2 N2 N 0 1 N N N -31.325 2.121 49.445 -3.149 -1.795 -0.328 N2 RYA 13 RYA C3 C12 C 0 1 Y N N -29.595 3.822 49.692 -2.115 0.247 0.468 C3 RYA 14 RYA N3 N3 N 0 1 Y N N -28.708 4.690 49.174 -1.014 0.960 0.675 N3 RYA 15 RYA C1 C13 C 0 1 N N N -31.373 1.879 50.789 -4.346 -1.165 -0.342 C1 RYA 16 RYA C2 C14 C 0 1 N N R -30.300 2.507 51.656 -4.398 0.328 -0.141 C2 RYA 17 RYA N4 N4 N 0 1 Y N N -29.373 4.038 46.977 0.314 -0.733 -0.186 N4 RYA 18 RYA O1 O1 O 0 1 N N N -32.243 1.174 51.282 -5.368 -1.795 -0.514 O1 RYA 19 RYA N5 N5 N 0 1 N N N -27.755 5.626 47.283 1.304 1.238 0.582 N5 RYA 20 RYA O2 O2 O 0 1 N N N -23.657 8.641 49.461 6.329 -0.890 -0.331 O2 RYA 21 RYA F1 F1 F 0 1 N N N -25.575 7.576 51.075 4.291 -2.498 0.559 F1 RYA 22 RYA F2 F2 F 0 1 N N N -23.788 8.200 46.770 5.864 1.780 -0.757 F2 RYA 23 RYA C15 C15 C 0 1 N N N -27.970 4.448 52.626 -2.929 2.803 -0.363 C15 RYA 24 RYA C16 C16 C 0 1 N N N -26.955 4.214 53.174 -2.617 3.274 -1.392 C16 RYA 25 RYA C17 C17 C 0 1 N N N -29.216 1.500 51.985 -5.772 0.718 0.409 C17 RYA 26 RYA H1 H1 H 0 1 N N N -27.419 6.192 49.884 2.007 -1.287 0.919 H1 RYA 27 RYA H2 H2 H 0 1 N N N -30.854 2.585 46.819 -0.620 -2.482 -0.863 H2 RYA 28 RYA H3 H3 H 0 1 N N N -32.908 0.750 49.195 -3.132 -3.759 0.408 H3 RYA 29 RYA H4 H4 H 0 1 N N N -32.906 2.135 48.051 -3.872 -3.561 -1.198 H4 RYA 30 RYA H5 H5 H 0 1 N N N -31.719 0.801 47.849 -2.104 -3.477 -1.018 H5 RYA 31 RYA H6 H6 H 0 1 N N N -29.086 5.692 51.364 -4.308 2.579 1.210 H6 RYA 32 RYA H7 H7 H 0 1 N N N -30.000 4.953 52.722 -2.596 2.494 1.691 H7 RYA 33 RYA H8 H8 H 0 1 N N N -25.785 6.761 45.960 3.427 2.569 -0.260 H8 RYA 34 RYA H9 H9 H 0 1 N N N -30.774 2.799 52.604 -4.239 0.826 -1.097 H9 RYA 35 RYA H10 H10 H 0 1 N N N -27.858 5.747 46.296 1.214 2.150 0.901 H10 RYA 36 RYA H11 H11 H 0 1 N N N -23.763 8.694 50.404 6.909 -0.873 0.442 H11 RYA 37 RYA H12 H12 H 0 1 N N N -26.041 4.003 53.668 -2.337 3.695 -2.312 H12 RYA 38 RYA H13 H13 H 0 1 N N N -28.450 1.977 52.614 -5.816 1.799 0.542 H13 RYA 39 RYA H14 H14 H 0 1 N N N -29.657 0.650 52.527 -6.545 0.406 -0.292 H14 RYA 40 RYA H15 H15 H 0 1 N N N -28.754 1.141 51.053 -5.932 0.227 1.369 H15 RYA 41 # # 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 RYA F2 C11 SING N N 1 RYA N4 C6 DOUB Y N 2 RYA N4 C5 SING Y N 3 RYA C10 C11 DOUB Y N 4 RYA C10 C9 SING Y N 5 RYA N5 C5 SING N N 6 RYA N5 C9 SING N N 7 RYA C6 C4 SING Y N 8 RYA C11 C12 SING Y N 9 RYA C5 N3 DOUB Y N 10 RYA C9 C14 DOUB Y N 11 RYA C7 N2 SING N N 12 RYA C4 N2 SING N N 13 RYA C4 C3 DOUB Y N 14 RYA C12 O2 SING N N 15 RYA C12 C13 DOUB Y N 16 RYA N3 C3 SING Y N 17 RYA C14 C13 SING Y N 18 RYA N2 C1 SING N N 19 RYA C3 N1 SING N N 20 RYA C13 F1 SING N N 21 RYA C1 O1 DOUB N N 22 RYA C1 C2 SING N N 23 RYA N1 C2 SING N N 24 RYA N1 C8 SING N N 25 RYA C2 C17 SING N N 26 RYA C8 C15 SING N N 27 RYA C15 C16 TRIP N N 28 RYA C14 H1 SING N N 29 RYA C6 H2 SING N N 30 RYA C7 H3 SING N N 31 RYA C7 H4 SING N N 32 RYA C7 H5 SING N N 33 RYA C8 H6 SING N N 34 RYA C8 H7 SING N N 35 RYA C10 H8 SING N N 36 RYA C2 H9 SING N N 37 RYA N5 H10 SING N N 38 RYA O2 H11 SING N N 39 RYA C16 H12 SING N N 40 RYA C17 H13 SING N N 41 RYA C17 H14 SING N N 42 RYA C17 H15 SING N N 43 # # 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 RYA InChI InChI 1.03 "InChI=1S/C17H15F2N5O2/c1-4-5-24-9(2)16(26)23(3)13-8-20-17(22-15(13)24)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1" RYA InChIKey InChI 1.03 DYKLQWQETZOVEI-SECBINFHSA-N RYA SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O" RYA SMILES CACTVS 3.385 "C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O" RYA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C" RYA SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C" # _pdbx_chem_comp_identifier.comp_id RYA _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-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 RYA "Create component" 2020-03-02 RCSB RYA "Initial release" 2020-03-11 RCSB ##