data_E5M # _chem_comp.id E5M _chem_comp.name "(7S)-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 2017-12-04 _chem_comp.pdbx_modified_date 2017-12-08 _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 E5M _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 6BRU _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 E5M C4 C1 C 0 1 Y N N -26.691 4.123 2.475 2.211 -0.607 -0.197 C4 E5M 1 E5M C14 C2 C 0 1 Y N N -31.137 -0.358 0.786 -4.773 0.899 -0.463 C14 E5M 2 E5M C5 C3 C 0 1 Y N N -27.418 3.366 1.525 2.257 0.747 0.154 C5 E5M 3 E5M C6 C4 C 0 1 N N N -25.665 5.482 0.733 4.555 -0.632 -0.513 C6 E5M 4 E5M C11 C5 C 0 1 Y N N -30.862 -0.534 3.517 -2.589 -0.425 0.620 C11 E5M 5 E5M C7 C6 C 0 1 N N S -26.610 4.852 -0.278 4.511 0.873 -0.549 C7 E5M 6 E5M C8 C7 C 0 1 N N N -24.684 5.521 2.976 3.408 -2.791 -0.343 C8 E5M 7 E5M C9 C8 C 0 1 N N N -27.759 2.656 -0.822 3.897 1.251 1.760 C9 E5M 8 E5M C10 C9 C 0 1 N N N -27.686 5.836 -0.700 5.870 1.430 -0.120 C10 E5M 9 E5M C12 C10 C 0 1 Y N N -31.624 -1.440 2.825 -3.812 -1.065 0.538 C12 E5M 10 E5M C13 C11 C 0 1 Y N N -31.795 -1.370 1.464 -4.906 -0.404 -0.004 C13 E5M 11 E5M N1 N1 N 0 1 N N N -29.449 1.374 3.603 -1.217 1.527 0.244 N1 E5M 12 E5M N2 N2 N 0 1 Y N N -27.846 2.939 4.206 -0.118 -0.478 -0.233 N2 E5M 13 E5M C3 C12 C 0 1 Y N N -26.944 3.840 3.829 0.981 -1.208 -0.387 C3 E5M 14 E5M N3 N3 N 0 1 Y N N -28.349 2.480 1.916 1.117 1.413 0.288 N3 E5M 15 E5M C1 C13 C 0 1 Y N N -30.226 0.485 2.822 -2.455 0.879 0.161 C1 E5M 16 E5M C2 C14 C 0 1 Y N N -28.515 2.287 3.229 -0.044 0.803 0.096 C2 E5M 17 E5M N4 N4 N 0 1 N N N -25.714 5.056 2.032 3.405 -1.326 -0.353 N4 E5M 18 E5M N5 N5 N 0 1 N N N -27.248 3.590 0.185 3.474 1.373 0.359 N5 E5M 19 E5M O1 O1 O 0 1 N N N -24.881 6.339 0.367 5.612 -1.215 -0.627 O1 E5M 20 E5M C15 C15 C 0 1 Y N N -30.373 0.577 1.440 -3.550 1.539 -0.381 C15 E5M 21 E5M F1 F1 F 0 1 N N N -31.275 -0.285 -0.560 -5.837 1.540 -0.994 F1 E5M 22 E5M O2 O2 O 0 1 N N N -32.542 -2.271 0.797 -6.110 -1.034 -0.084 O2 E5M 23 E5M F2 F2 F 0 1 N N N -32.231 -2.425 3.502 -3.942 -2.334 0.984 F2 E5M 24 E5M H1 H1 H 0 1 N N N -30.758 -0.612 4.589 -1.738 -0.939 1.041 H1 E5M 25 E5M H2 H2 H 0 1 N N N -26.017 4.615 -1.173 4.292 1.204 -1.564 H2 E5M 26 E5M H3 H3 H 0 1 N N N -24.872 5.086 3.969 4.427 -3.154 -0.478 H3 E5M 27 E5M H4 H4 H 0 1 N N N -23.692 5.206 2.620 3.018 -3.149 0.610 H4 E5M 28 E5M H5 H5 H 0 1 N N N -24.718 6.618 3.044 2.780 -3.161 -1.154 H5 E5M 29 E5M H6 H6 H 0 1 N N N -28.197 1.780 -0.321 4.807 1.830 1.917 H6 E5M 30 E5M H7 H7 H 0 1 N N N -28.530 3.155 -1.427 3.109 1.629 2.412 H7 E5M 31 E5M H8 H8 H 0 1 N N N -26.934 2.332 -1.473 4.089 0.203 1.992 H8 E5M 32 E5M H9 H9 H 0 1 N N N -27.216 6.770 -1.043 6.090 1.107 0.898 H9 E5M 33 E5M H10 H10 H 0 1 N N N -28.279 5.402 -1.519 6.643 1.059 -0.794 H10 E5M 34 E5M H11 H11 H 0 1 N N N -28.344 6.049 0.156 5.845 2.519 -0.159 H11 E5M 35 E5M H12 H12 H 0 1 N N N -29.614 1.322 4.588 -1.180 2.483 0.405 H12 E5M 36 E5M H13 H13 H 0 1 N N N -26.388 4.372 4.587 0.914 -2.251 -0.656 H13 E5M 37 E5M H14 H14 H 0 1 N N N -29.893 1.373 0.890 -3.446 2.553 -0.738 H14 E5M 38 E5M H15 H15 H 0 1 N N N -32.918 -2.889 1.413 -6.246 -1.520 -0.909 H15 E5M 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 E5M C9 N5 SING N N 1 E5M C10 C7 SING N N 2 E5M F1 C14 SING N N 3 E5M C7 N5 SING N N 4 E5M C7 C6 SING N N 5 E5M N5 C5 SING N N 6 E5M O1 C6 DOUB N N 7 E5M C6 N4 SING N N 8 E5M C14 C15 DOUB Y N 9 E5M C14 C13 SING Y N 10 E5M O2 C13 SING N N 11 E5M C15 C1 SING Y N 12 E5M C13 C12 DOUB Y N 13 E5M C5 N3 DOUB Y N 14 E5M C5 C4 SING Y N 15 E5M N3 C2 SING Y N 16 E5M N4 C4 SING N N 17 E5M N4 C8 SING N N 18 E5M C4 C3 DOUB Y N 19 E5M C1 C11 DOUB Y N 20 E5M C1 N1 SING N N 21 E5M C12 F2 SING N N 22 E5M C12 C11 SING Y N 23 E5M C2 N1 SING N N 24 E5M C2 N2 DOUB Y N 25 E5M C3 N2 SING Y N 26 E5M C11 H1 SING N N 27 E5M C7 H2 SING N N 28 E5M C8 H3 SING N N 29 E5M C8 H4 SING N N 30 E5M C8 H5 SING N N 31 E5M C9 H6 SING N N 32 E5M C9 H7 SING N N 33 E5M C9 H8 SING N N 34 E5M C10 H9 SING N N 35 E5M C10 H10 SING N N 36 E5M C10 H11 SING N N 37 E5M N1 H12 SING N N 38 E5M C3 H13 SING N N 39 E5M C15 H14 SING N N 40 E5M 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 E5M SMILES ACDLabs 12.01 "c23cnc(Nc1cc(F)c(c(c1)F)O)nc2N(C(C(N3C)=O)C)C" E5M 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-/m0/s1" E5M InChIKey InChI 1.03 GSJOYFAUMSHIJL-ZETCQYMHSA-N E5M SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O" E5M SMILES CACTVS 3.385 "C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O" E5M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C" E5M 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 E5M "SYSTEMATIC NAME" ACDLabs 12.01 "(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one" E5M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{S})-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 E5M "Create component" 2017-12-04 RCSB E5M "Initial release" 2017-12-13 RCSB #