data_E8D # _chem_comp.id E8D _chem_comp.name "2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 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 2017-12-13 _chem_comp.pdbx_modified_date 2017-12-15 _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 369.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8D _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 6BTW _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 E8D C4 C1 C 0 1 Y N N -26.308 3.951 2.716 1.509 -1.829 -0.415 C4 E8D 1 E8D C14 C2 C 0 1 Y N N -28.299 3.563 -1.663 5.053 1.260 0.514 C14 E8D 2 E8D C5 C3 C 0 1 Y N N -27.105 3.341 1.737 1.881 -0.565 0.062 C5 E8D 3 E8D C6 C4 C 0 1 N N N -25.361 5.507 1.112 3.750 -2.620 -0.218 C6 E8D 4 E8D C11 C5 C 0 1 Y N N -31.385 -1.580 1.633 -5.344 0.062 0.043 C11 E8D 5 E8D C7 C6 C 0 1 N N N -26.162 4.875 0.004 4.102 -1.429 0.637 C7 E8D 6 E8D C8 C7 C 0 1 Y N N -27.561 2.914 -0.675 3.735 0.995 0.165 C8 E8D 7 E8D C9 C8 C 0 1 Y N N -29.993 0.389 1.585 -3.095 -0.572 0.593 C9 E8D 8 E8D C10 C9 C 0 1 Y N N -30.730 -0.575 0.941 -4.438 -0.889 0.495 C10 E8D 9 E8D C12 C10 C 0 1 Y N N -31.235 -1.616 3.004 -4.902 1.330 -0.309 C12 E8D 10 E8D C13 C11 C 0 1 Y N N -30.511 -0.675 3.686 -3.559 1.646 -0.210 C13 E8D 11 E8D N1 N1 N 0 1 N N N -29.125 1.251 3.750 -1.294 1.017 0.341 N1 E8D 12 E8D N2 N2 N 0 1 Y N N -27.426 2.688 4.405 -0.717 -1.136 -0.360 N2 E8D 13 E8D C3 C12 C 0 1 Y N N -26.507 3.588 4.060 0.168 -2.091 -0.620 C3 E8D 14 E8D N3 N3 N 0 1 Y N N -28.026 2.451 2.095 0.945 0.341 0.298 N3 E8D 15 E8D C1 C13 C 0 1 Y N N -29.885 0.343 2.973 -2.653 0.696 0.241 C1 E8D 16 E8D C2 C14 C 0 1 Y N N -28.157 2.142 3.401 -0.333 0.050 0.087 C2 E8D 17 E8D N4 N4 N 0 1 N N N -25.348 4.904 2.318 2.494 -2.789 -0.678 N4 E8D 18 E8D N5 N5 N 0 1 N N N -26.953 3.680 0.386 3.227 -0.302 0.280 N5 E8D 19 E8D O1 O1 O 0 1 N N N -24.767 6.555 0.895 4.605 -3.434 -0.494 O1 E8D 20 E8D F1 F1 F 0 1 N N N -31.832 -2.594 3.712 -5.784 2.254 -0.748 F1 E8D 21 E8D O2 O2 O 0 1 N N N -32.080 -2.518 0.959 -6.664 -0.252 -0.059 O2 E8D 22 E8D F2 F2 F 0 1 N N N -30.833 -0.541 -0.408 -4.868 -2.123 0.838 F2 E8D 23 E8D C15 C15 C 0 1 Y N N -28.871 2.822 -2.685 5.550 2.543 0.404 C15 E8D 24 E8D C16 C16 C 0 1 Y N N -28.716 1.454 -2.729 4.737 3.564 -0.052 C16 E8D 25 E8D C17 C17 C 0 1 Y N N -27.981 0.817 -1.760 3.425 3.304 -0.401 C17 E8D 26 E8D C18 C18 C 0 1 Y N N -27.392 1.536 -0.734 2.923 2.022 -0.299 C18 E8D 27 E8D H1 H1 H 0 1 N N N -28.424 4.635 -1.633 5.687 0.463 0.876 H1 E8D 28 E8D H2 H2 H 0 1 N N N -25.463 4.578 -0.792 3.961 -1.681 1.688 H2 E8D 29 E8D H3 H3 H 0 1 N N N -26.859 5.632 -0.384 5.142 -1.152 0.464 H3 E8D 30 E8D H4 H4 H 0 1 N N N -29.504 1.171 1.023 -2.390 -1.311 0.944 H4 E8D 31 E8D H5 H5 H 0 1 N N N -30.427 -0.722 4.762 -3.216 2.633 -0.485 H5 E8D 32 E8D H6 H6 H 0 1 N N N -29.337 1.235 4.727 -1.025 1.915 0.588 H6 E8D 33 E8D H7 H7 H 0 1 N N N -25.903 4.048 4.828 -0.155 -3.055 -0.984 H7 E8D 34 E8D H8 H8 H 0 1 N N N -24.622 5.145 2.962 2.271 -3.580 -1.193 H8 E8D 35 E8D H9 H9 H 0 1 N N N -32.466 -3.130 1.575 -6.916 -0.618 -0.918 H9 E8D 36 E8D H10 H10 H 0 1 N N N -29.443 3.321 -3.453 6.575 2.750 0.676 H10 E8D 37 E8D H11 H11 H 0 1 N N N -29.172 0.883 -3.525 5.129 4.568 -0.137 H11 E8D 38 E8D H12 H12 H 0 1 N N N -27.861 -0.256 -1.799 2.792 4.104 -0.757 H12 E8D 39 E8D H13 H13 H 0 1 N N N -26.804 1.029 0.017 1.898 1.819 -0.571 H13 E8D 40 # 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 E8D C16 C15 DOUB Y N 1 E8D C16 C17 SING Y N 2 E8D C15 C14 SING Y N 3 E8D C17 C18 DOUB Y N 4 E8D C14 C8 DOUB Y N 5 E8D C18 C8 SING Y N 6 E8D C8 N5 SING N N 7 E8D F2 C10 SING N N 8 E8D C7 N5 SING N N 9 E8D C7 C6 SING N N 10 E8D N5 C5 SING N N 11 E8D O1 C6 DOUB N N 12 E8D C10 C9 DOUB Y N 13 E8D C10 C11 SING Y N 14 E8D O2 C11 SING N N 15 E8D C6 N4 SING N N 16 E8D C9 C1 SING Y N 17 E8D C11 C12 DOUB Y N 18 E8D C5 N3 DOUB Y N 19 E8D C5 C4 SING Y N 20 E8D N3 C2 SING Y N 21 E8D N4 C4 SING N N 22 E8D C4 C3 DOUB Y N 23 E8D C1 C13 DOUB Y N 24 E8D C1 N1 SING N N 25 E8D C12 C13 SING Y N 26 E8D C12 F1 SING N N 27 E8D C2 N1 SING N N 28 E8D C2 N2 DOUB Y N 29 E8D C3 N2 SING Y N 30 E8D C14 H1 SING N N 31 E8D C7 H2 SING N N 32 E8D C7 H3 SING N N 33 E8D C9 H4 SING N N 34 E8D C13 H5 SING N N 35 E8D N1 H6 SING N N 36 E8D C3 H7 SING N N 37 E8D N4 H8 SING N N 38 E8D O2 H9 SING N N 39 E8D C15 H10 SING N N 40 E8D C16 H11 SING N N 41 E8D C17 H12 SING N N 42 E8D C18 H13 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 E8D SMILES ACDLabs 12.01 "c23cnc(Nc1cc(c(c(c1)F)O)F)nc2N(CC(N3)=O)c4ccccc4" E8D InChI InChI 1.03 "InChI=1S/C18H13F2N5O2/c19-12-6-10(7-13(20)16(12)27)22-18-21-8-14-17(24-18)25(9-15(26)23-14)11-4-2-1-3-5-11/h1-8,27H,9H2,(H,23,26)(H,21,22,24)" E8D InChIKey InChI 1.03 LGIWSHCSALMSPR-UHFFFAOYSA-N E8D SMILES_CANONICAL CACTVS 3.385 "Oc1c(F)cc(Nc2ncc3NC(=O)CN(c4ccccc4)c3n2)cc1F" E8D SMILES CACTVS 3.385 "Oc1c(F)cc(Nc2ncc3NC(=O)CN(c4ccccc4)c3n2)cc1F" E8D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2CC(=O)Nc3c2nc(nc3)Nc4cc(c(c(c4)F)O)F" E8D SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2CC(=O)Nc3c2nc(nc3)Nc4cc(c(c(c4)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 E8D "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5H)-one" E8D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-8-phenyl-5,7-dihydropteridin-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 E8D "Create component" 2017-12-13 RCSB E8D "Initial release" 2017-12-20 RCSB #