data_FBY # _chem_comp.id FBY _chem_comp.name "(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 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 2018-03-22 _chem_comp.pdbx_modified_date 2018-03-29 _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 377.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FBY _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 6CSW _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 FBY C4 C1 C 0 1 Y N N -25.816 6.277 48.810 -4.156 -0.717 1.093 C4 FBY 1 FBY C14 C2 C 0 1 N N N -32.949 -0.091 46.637 3.687 -2.445 -0.695 C14 FBY 2 FBY C5 C3 C 0 1 Y N N -26.841 5.506 48.318 -3.023 0.022 0.807 C5 FBY 3 FBY C6 C4 C 0 1 Y N N -26.931 5.299 46.943 -2.999 0.855 -0.303 C6 FBY 4 FBY C11 C5 C 0 1 N N N -31.551 0.557 49.645 4.109 0.451 0.714 C11 FBY 5 FBY C7 C6 C 0 1 Y N N -28.760 3.561 46.856 -0.597 1.089 -0.304 C7 FBY 6 FBY C8 C7 C 0 1 Y N N -29.916 1.623 46.457 0.680 -0.684 0.430 C8 FBY 7 FBY C9 C8 C 0 1 Y N N -30.374 1.604 47.789 1.817 0.083 0.257 C9 FBY 8 FBY C10 C9 C 0 1 Y N N -29.946 2.669 48.615 1.684 1.392 -0.216 C10 FBY 9 FBY C12 C10 C 0 1 N N R -30.809 1.479 50.590 3.835 1.929 0.603 C12 FBY 10 FBY C13 C11 C 0 1 N N N -31.730 -0.509 47.433 3.315 -1.868 0.673 C13 FBY 11 FBY N1 N1 N 0 1 N N N -27.964 4.534 46.348 -1.852 1.604 -0.593 N1 FBY 12 FBY N2 N2 N 0 1 Y N N -29.125 2.590 45.998 -0.500 -0.155 0.142 N2 FBY 13 FBY C3 C12 C 0 1 Y N N -24.876 6.862 47.983 -5.268 -0.631 0.266 C3 FBY 14 FBY N3 N3 N 0 1 Y N N -29.148 3.644 48.141 0.469 1.856 -0.483 N3 FBY 15 FBY C1 C13 C 0 1 Y N N -25.998 5.881 46.090 -4.113 0.946 -1.127 C1 FBY 16 FBY C2 C14 C 0 1 Y N N -24.990 6.646 46.620 -5.244 0.201 -0.845 C2 FBY 17 FBY F1 F1 F 0 1 N N N -25.714 6.478 50.141 -4.180 -1.528 2.173 F1 FBY 18 FBY O1 O1 O 0 1 N N N -23.886 7.614 48.509 -6.381 -1.363 0.544 O1 FBY 19 FBY F2 F2 F 0 1 N N N -24.081 7.204 45.790 -6.328 0.289 -1.647 F2 FBY 20 FBY N4 N4 N 0 1 N N N -31.211 0.584 48.318 3.092 -0.425 0.549 N4 FBY 21 FBY N5 N5 N 0 1 N N N -30.341 2.716 49.937 2.804 2.180 -0.409 N5 FBY 22 FBY C15 C15 C 0 1 N N N -34.220 -0.241 47.444 3.920 -3.952 -0.566 C15 FBY 23 FBY C16 C16 C 0 1 N N N -35.470 0.078 46.660 4.291 -4.529 -1.933 C16 FBY 24 FBY C17 C17 C 0 1 N N N -30.294 3.952 50.717 2.445 3.604 -0.447 C17 FBY 25 FBY C18 C18 C 0 1 N N N -29.642 0.758 51.236 5.123 2.654 0.205 C18 FBY 26 FBY O2 O2 O 0 1 N N N -32.402 -0.209 50.080 5.231 0.052 0.943 O2 FBY 27 FBY H1 H1 H 0 1 N N N -32.837 0.962 46.340 2.875 -2.262 -1.398 H1 FBY 28 FBY H2 H2 H 0 1 N N N -33.021 -0.720 45.738 4.596 -1.966 -1.056 H2 FBY 29 FBY H3 H3 H 0 1 N N N -27.566 5.067 48.987 -2.157 -0.048 1.449 H3 FBY 30 FBY H4 H4 H 0 1 N N N -30.216 0.829 45.788 0.752 -1.699 0.793 H4 FBY 31 FBY H5 H5 H 0 1 N N N -31.507 1.762 51.392 3.492 2.306 1.566 H5 FBY 32 FBY H6 H6 H 0 1 N N N -31.999 -1.371 48.061 2.406 -2.347 1.035 H6 FBY 33 FBY H7 H7 H 0 1 N N N -30.935 -0.800 46.731 4.127 -2.050 1.377 H7 FBY 34 FBY H8 H8 H 0 1 N N N -28.136 4.749 45.387 -1.934 2.482 -0.995 H8 FBY 35 FBY H9 H9 H 0 1 N N N -26.067 5.732 45.023 -4.094 1.593 -1.992 H9 FBY 36 FBY H10 H10 H 0 1 N N N -23.978 7.643 49.454 -7.017 -0.910 1.115 H10 FBY 37 FBY H11 H11 H 0 1 N N N -34.287 -1.280 47.799 4.732 -4.134 0.138 H11 FBY 38 FBY H12 H12 H 0 1 N N N -34.167 0.439 48.307 3.011 -4.431 -0.204 H12 FBY 39 FBY H13 H13 H 0 1 N N N -36.351 -0.051 47.305 3.480 -4.346 -2.637 H13 FBY 40 FBY H14 H14 H 0 1 N N N -35.425 1.118 46.306 5.201 -4.050 -2.295 H14 FBY 41 FBY H15 H15 H 0 1 N N N -35.545 -0.600 45.797 4.458 -5.602 -1.841 H15 FBY 42 FBY H16 H16 H 0 1 N N N -30.653 3.756 51.738 1.914 3.870 0.468 H16 FBY 43 FBY H17 H17 H 0 1 N N N -29.258 4.321 50.757 3.351 4.205 -0.529 H17 FBY 44 FBY H18 H18 H 0 1 N N N -30.935 4.710 50.242 1.804 3.794 -1.307 H18 FBY 45 FBY H19 H19 H 0 1 N N N -29.118 1.444 51.917 5.471 2.275 -0.756 H19 FBY 46 FBY H20 H20 H 0 1 N N N -30.015 -0.108 51.803 4.927 3.723 0.124 H20 FBY 47 FBY H21 H21 H 0 1 N N N -28.947 0.414 50.456 5.887 2.480 0.963 H21 FBY 48 # 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 FBY F2 C2 SING N N 1 FBY N2 C8 DOUB Y N 2 FBY N2 C7 SING Y N 3 FBY C1 C2 DOUB Y N 4 FBY C1 C6 SING Y N 5 FBY N1 C7 SING N N 6 FBY N1 C6 SING N N 7 FBY C8 C9 SING Y N 8 FBY C2 C3 SING Y N 9 FBY C14 C13 SING N N 10 FBY C14 C15 SING N N 11 FBY C16 C15 SING N N 12 FBY C7 N3 DOUB Y N 13 FBY C6 C5 DOUB Y N 14 FBY C13 N4 SING N N 15 FBY C9 N4 SING N N 16 FBY C9 C10 DOUB Y N 17 FBY C3 O1 SING N N 18 FBY C3 C4 DOUB Y N 19 FBY N3 C10 SING Y N 20 FBY N4 C11 SING N N 21 FBY C5 C4 SING Y N 22 FBY C10 N5 SING N N 23 FBY C4 F1 SING N N 24 FBY C11 O2 DOUB N N 25 FBY C11 C12 SING N N 26 FBY N5 C12 SING N N 27 FBY N5 C17 SING N N 28 FBY C12 C18 SING N N 29 FBY C14 H1 SING N N 30 FBY C14 H2 SING N N 31 FBY C5 H3 SING N N 32 FBY C8 H4 SING N N 33 FBY C12 H5 SING N N 34 FBY C13 H6 SING N N 35 FBY C13 H7 SING N N 36 FBY N1 H8 SING N N 37 FBY C1 H9 SING N N 38 FBY O1 H10 SING N N 39 FBY C15 H11 SING N N 40 FBY C15 H12 SING N N 41 FBY C16 H13 SING N N 42 FBY C16 H14 SING N N 43 FBY C16 H15 SING N N 44 FBY C17 H16 SING N N 45 FBY C17 H17 SING N N 46 FBY C17 H18 SING N N 47 FBY C18 H19 SING N N 48 FBY C18 H20 SING N N 49 FBY C18 H21 SING N N 50 # 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 FBY SMILES ACDLabs 12.01 "c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2C)CCCC)cc(c3O)F" FBY InChI InChI 1.03 "InChI=1S/C18H21F2N5O2/c1-4-5-6-25-14-9-21-18(23-16(14)24(3)10(2)17(25)27)22-11-7-12(19)15(26)13(20)8-11/h7-10,26H,4-6H2,1-3H3,(H,21,22,23)/t10-/m1/s1" FBY InChIKey InChI 1.03 IQHUYDHFNRXPGH-SNVBAGLBSA-N FBY SMILES_CANONICAL CACTVS 3.385 "CCCCN1C(=O)[C@@H](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc12" FBY SMILES CACTVS 3.385 "CCCCN1C(=O)[CH](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc12" FBY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCN1c2cnc(nc2N([C@@H](C1=O)C)C)Nc3cc(c(c(c3)F)O)F" FBY SMILES "OpenEye OEToolkits" 2.0.6 "CCCCN1c2cnc(nc2N(C(C1=O)C)C)Nc3cc(c(c(c3)F)O)F" # 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 FBY "SYSTEMATIC NAME" ACDLabs 12.01 "(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one" FBY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5-butyl-7,8-dimethyl-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 FBY "Create component" 2018-03-22 RCSB FBY "Initial release" 2018-04-04 RCSB #