data_E1D # _chem_comp.id E1D _chem_comp.name "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 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 2017-11-22 _chem_comp.pdbx_modified_date 2017-12-01 _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 335.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E1D _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 6BP0 _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 E1D C4 C1 C 0 1 Y N N -30.410 2.999 49.418 -2.230 -0.716 -0.108 C4 E1D 1 E1D C14 C2 C 0 1 Y N N -25.499 7.326 50.450 3.817 -1.098 0.483 C14 E1D 2 E1D C5 C3 C 0 1 Y N N -29.668 3.815 50.299 -2.291 0.624 0.291 C5 E1D 3 E1D C6 C4 C 0 1 N N N -31.507 1.868 51.279 -4.580 -0.770 -0.374 C6 E1D 4 E1D C11 C5 C 0 1 Y N N -25.688 6.907 47.731 3.490 1.533 -0.333 C11 E1D 5 E1D C7 C6 C 0 1 N N R -30.465 2.477 52.203 -4.560 0.736 -0.362 C7 E1D 6 E1D C8 C7 C 0 1 N N N -32.264 1.379 49.004 -3.394 -2.914 -0.298 C8 E1D 7 E1D C9 C8 C 0 1 N N N -29.502 4.797 52.578 -3.403 2.686 0.481 C9 E1D 8 E1D C10 C9 C 0 1 N N N -29.371 1.478 52.526 -5.918 1.257 0.111 C10 E1D 9 E1D C12 C10 C 0 1 Y N N -24.658 7.640 48.259 4.721 0.917 -0.467 C12 E1D 10 E1D C13 C11 C 0 1 Y N N -24.541 7.872 49.619 4.887 -0.400 -0.059 C13 E1D 11 E1D N1 N1 N 0 1 N N N -27.678 5.620 47.989 1.172 1.457 0.341 N1 E1D 12 E1D N2 N2 N 0 1 Y N N -29.242 4.017 47.600 0.094 -0.546 -0.192 N2 E1D 13 E1D C3 C12 C 0 1 Y N N -30.146 3.151 48.051 -0.995 -1.288 -0.350 C3 E1D 14 E1D N3 N3 N 0 1 Y N N -28.754 4.686 49.838 -1.158 1.303 0.427 N3 E1D 15 E1D C1 C13 C 0 1 Y N N -26.635 6.361 48.592 2.418 0.833 0.205 C1 E1D 16 E1D C2 C14 C 0 1 Y N N -28.572 4.749 48.508 0.008 0.719 0.190 C2 E1D 17 E1D N4 N4 N 0 1 N N N -31.369 2.089 49.934 -3.416 -1.450 -0.261 N4 E1D 18 E1D N5 N5 N 0 1 N N N -29.868 3.716 51.660 -3.512 1.223 0.541 N5 E1D 19 E1D O1 O1 O 0 1 N N N -32.427 1.203 51.736 -5.630 -1.367 -0.484 O1 E1D 20 E1D C15 C15 C 0 1 Y N N -26.540 6.579 49.964 2.584 -0.484 0.613 C15 E1D 21 E1D F1 F1 F 0 1 N N N -25.399 7.525 51.784 3.978 -2.379 0.880 F1 E1D 22 E1D O2 O2 O 0 1 N N N -23.516 8.584 50.124 6.098 -1.005 -0.191 O2 E1D 23 E1D F2 F2 F 0 1 N N N -23.736 8.154 47.429 5.764 1.599 -0.990 F2 E1D 24 E1D H1 H1 H 0 1 N N N -25.764 6.755 46.664 3.362 2.558 -0.650 H1 E1D 25 E1D H2 H2 H 0 1 N N N -30.970 2.730 53.147 -4.364 1.103 -1.369 H2 E1D 26 E1D H3 H3 H 0 1 N N N -32.937 0.720 49.573 -3.504 -3.305 0.713 H3 E1D 27 E1D H4 H4 H 0 1 N N N -32.859 2.110 48.438 -4.216 -3.274 -0.918 H4 E1D 28 E1D H5 H5 H 0 1 N N N -31.664 0.776 48.306 -2.447 -3.253 -0.718 H5 E1D 29 E1D H6 H6 H 0 1 N N N -29.749 4.503 53.609 -2.997 2.981 -0.487 H6 E1D 30 E1D H7 H7 H 0 1 N N N -28.422 4.993 52.502 -4.390 3.130 0.611 H7 E1D 31 E1D H8 H8 H 0 1 N N N -30.060 5.707 52.313 -2.740 3.034 1.273 H8 E1D 32 E1D H9 H9 H 0 1 N N N -28.633 1.945 53.195 -6.119 0.887 1.117 H9 E1D 33 E1D H10 H10 H 0 1 N N N -29.811 0.600 53.022 -5.906 2.347 0.121 H10 E1D 34 E1D H11 H11 H 0 1 N N N -28.875 1.164 51.596 -6.697 0.909 -0.567 H11 E1D 35 E1D H12 H12 H 0 1 N N N -27.770 5.766 47.004 1.123 2.404 0.541 H12 E1D 36 E1D H13 H13 H 0 1 N N N -30.693 2.547 47.342 -0.918 -2.319 -0.661 H13 E1D 37 E1D H14 H14 H 0 1 N N N -27.277 6.165 50.636 1.750 -1.029 1.030 H14 E1D 38 E1D H15 H15 H 0 1 N N N -23.602 8.638 51.069 6.675 -0.902 0.578 H15 E1D 39 # 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 E1D F2 C12 SING N N 1 E1D N2 C3 DOUB Y N 2 E1D N2 C2 SING Y N 3 E1D C11 C12 DOUB Y N 4 E1D C11 C1 SING Y N 5 E1D N1 C2 SING N N 6 E1D N1 C1 SING N N 7 E1D C3 C4 SING Y N 8 E1D C12 C13 SING Y N 9 E1D C2 N3 DOUB Y N 10 E1D C1 C15 DOUB Y N 11 E1D C8 N4 SING N N 12 E1D C4 N4 SING N N 13 E1D C4 C5 DOUB Y N 14 E1D C13 O2 SING N N 15 E1D C13 C14 DOUB Y N 16 E1D N3 C5 SING Y N 17 E1D N4 C6 SING N N 18 E1D C15 C14 SING Y N 19 E1D C5 N5 SING N N 20 E1D C14 F1 SING N N 21 E1D C6 O1 DOUB N N 22 E1D C6 C7 SING N N 23 E1D N5 C7 SING N N 24 E1D N5 C9 SING N N 25 E1D C7 C10 SING N N 26 E1D C11 H1 SING N N 27 E1D C7 H2 SING N N 28 E1D C8 H3 SING N N 29 E1D C8 H4 SING N N 30 E1D C8 H5 SING N N 31 E1D C9 H6 SING N N 32 E1D C9 H7 SING N N 33 E1D C9 H8 SING N N 34 E1D C10 H9 SING N N 35 E1D C10 H10 SING N N 36 E1D C10 H11 SING N N 37 E1D N1 H12 SING N N 38 E1D C3 H13 SING N N 39 E1D C15 H14 SING N N 40 E1D O2 H15 SING N N 41 # 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 E1D SMILES ACDLabs 12.01 "c13N(C(=O)C(C)N(c1nc(Nc2cc(c(c(F)c2)O)F)nc3)C)C" E1D InChI InChI 1.03 "InChI=1S/C15H15F2N5O2/c1-7-14(24)22(3)11-6-18-15(20-13(11)21(7)2)19-8-4-9(16)12(23)10(17)5-8/h4-7,23H,1-3H3,(H,18,19,20)/t7-/m1/s1" E1D InChIKey InChI 1.03 GSJOYFAUMSHIJL-SSDOTTSWSA-N E1D SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O" E1D SMILES CACTVS 3.385 "C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O" E1D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C" E1D SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C" # 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 E1D "SYSTEMATIC NAME" ACDLabs 12.01 "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one" E1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,8-trimethyl-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 E1D "Create component" 2017-11-22 RCSB E1D "Initial release" 2017-12-06 RCSB #