data_EPK # _chem_comp.id EPK _chem_comp.name "3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-19 _chem_comp.pdbx_modified_date 2015-04-03 _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 314.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EPK _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 4Y2B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 EPK C1 C1 C 0 1 Y N N -45.681 25.097 -0.696 -0.679 1.863 -0.054 C1 EPK 1 EPK C2 C2 C 0 1 Y N N -46.027 26.226 -1.390 0.189 0.779 -0.063 C2 EPK 2 EPK C3 C3 C 0 1 N N N -43.665 26.825 -1.448 -1.617 -0.678 -0.236 C3 EPK 3 EPK N1 N1 N 0 1 N N N -43.320 25.625 -0.730 -2.509 0.355 -0.238 N1 EPK 4 EPK N2 N2 N 0 1 N N N -45.039 27.111 -1.796 -0.328 -0.475 -0.156 N2 EPK 5 EPK C4 C4 C 0 1 N N N -44.335 24.763 -0.384 -2.071 1.626 -0.142 C4 EPK 6 EPK C5 C5 C 0 1 Y N N -47.449 26.364 -1.631 1.572 1.213 0.034 C5 EPK 7 EPK S1 S1 S 0 1 Y N N -47.148 24.231 -0.305 0.234 3.358 0.079 S1 EPK 8 EPK C6 C6 C 0 1 Y N N -48.205 25.334 -1.101 1.725 2.540 0.111 C6 EPK 9 EPK N3 N3 N 0 1 N N N -42.689 27.763 -1.883 -2.086 -1.965 -0.334 N3 EPK 10 EPK O1 O1 O 0 1 N N N -43.999 23.628 0.308 -2.861 2.556 -0.131 O1 EPK 11 EPK C7 C7 C 0 1 Y N N -48.041 27.459 -2.410 2.714 0.268 0.048 C7 EPK 12 EPK N4 N4 N 0 1 Y N N -48.276 29.656 -3.395 3.734 -1.664 0.928 N4 EPK 13 EPK C8 C8 C 0 1 N N N -41.937 25.283 -0.384 -3.946 0.081 -0.330 C8 EPK 14 EPK C9 C9 C 0 1 Y N N -47.516 28.745 -2.517 2.720 -0.824 0.915 C9 EPK 15 EPK C10 C10 C 0 1 N N N -43.193 28.996 -2.496 -1.146 -3.089 -0.334 C10 EPK 16 EPK C11 C11 C 0 1 Y N N -49.346 29.227 -4.041 4.775 -1.511 0.132 C11 EPK 17 EPK C12 C12 C 0 1 Y N N -49.220 26.979 -3.126 3.800 0.454 -0.811 C12 EPK 18 EPK C13 C13 C 0 1 N N N -41.321 24.558 -1.565 -4.525 -0.080 1.077 C13 EPK 19 EPK C14 C14 C 0 1 N N N -43.467 29.929 -1.347 -0.814 -3.475 1.109 C14 EPK 20 EPK C15 C15 C 0 1 N N N -42.080 29.557 -3.333 -1.779 -4.284 -1.049 C15 EPK 21 EPK C16 C16 C 0 1 Y N N -49.880 27.844 -3.880 4.842 -0.457 -0.760 C16 EPK 22 EPK H1 H1 H 0 1 N N N -49.278 25.237 -1.174 2.683 3.033 0.189 H1 EPK 23 EPK H2 H2 H 0 1 N N N -41.710 27.591 -1.776 -3.039 -2.131 -0.404 H2 EPK 24 EPK H3 H3 H 0 1 N N N -41.925 24.631 0.502 -4.442 0.910 -0.835 H3 EPK 25 EPK H4 H4 H 0 1 N N N -41.368 26.200 -0.172 -4.105 -0.837 -0.896 H4 EPK 26 EPK H5 H5 H 0 1 N N N -46.621 29.052 -1.997 1.885 -0.982 1.582 H5 EPK 27 EPK H6 H6 H 0 1 N N N -44.098 28.819 -3.095 -0.232 -2.798 -0.851 H6 EPK 28 EPK H7 H7 H 0 1 N N N -49.854 29.904 -4.712 5.586 -2.223 0.175 H7 EPK 29 EPK H8 H8 H 0 1 N N N -49.543 25.952 -3.043 3.826 1.286 -1.499 H8 EPK 30 EPK H9 H9 H 0 1 N N N -40.280 24.290 -1.329 -5.594 -0.284 1.008 H9 EPK 31 EPK H10 H10 H 0 1 N N N -41.896 23.644 -1.775 -4.029 -0.909 1.581 H10 EPK 32 EPK H11 H11 H 0 1 N N N -41.340 25.214 -2.448 -4.366 0.838 1.642 H11 EPK 33 EPK H12 H12 H 0 1 N N N -44.282 29.522 -0.730 -0.115 -4.311 1.110 H12 EPK 34 EPK H13 H13 H 0 1 N N N -42.560 30.032 -0.734 -0.363 -2.624 1.619 H13 EPK 35 EPK H14 H14 H 0 1 N N N -43.759 30.915 -1.737 -1.728 -3.766 1.627 H14 EPK 36 EPK H15 H15 H 0 1 N N N -42.416 30.487 -3.814 -2.015 -4.008 -2.077 H15 EPK 37 EPK H16 H16 H 0 1 N N N -41.211 29.768 -2.693 -1.079 -5.120 -1.049 H16 EPK 38 EPK H17 H17 H 0 1 N N N -41.798 28.826 -4.105 -2.693 -4.575 -0.531 H17 EPK 39 EPK H18 H18 H 0 1 N N N -50.795 27.551 -4.373 5.699 -0.343 -1.406 H18 EPK 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 EPK C11 C16 DOUB Y N 1 EPK C11 N4 SING Y N 2 EPK C16 C12 SING Y N 3 EPK N4 C9 DOUB Y N 4 EPK C15 C10 SING N N 5 EPK C12 C7 DOUB Y N 6 EPK C9 C7 SING Y N 7 EPK C10 N3 SING N N 8 EPK C10 C14 SING N N 9 EPK C7 C5 SING N N 10 EPK N3 C3 SING N N 11 EPK N2 C3 DOUB N N 12 EPK N2 C2 SING N N 13 EPK C5 C2 SING Y N 14 EPK C5 C6 DOUB Y N 15 EPK C13 C8 SING N N 16 EPK C3 N1 SING N N 17 EPK C2 C1 DOUB Y N 18 EPK C6 S1 SING Y N 19 EPK N1 C8 SING N N 20 EPK N1 C4 SING N N 21 EPK C1 C4 SING N N 22 EPK C1 S1 SING Y N 23 EPK C4 O1 DOUB N N 24 EPK C6 H1 SING N N 25 EPK N3 H2 SING N N 26 EPK C8 H3 SING N N 27 EPK C8 H4 SING N N 28 EPK C9 H5 SING N N 29 EPK C10 H6 SING N N 30 EPK C11 H7 SING N N 31 EPK C12 H8 SING N N 32 EPK C13 H9 SING N N 33 EPK C13 H10 SING N N 34 EPK C13 H11 SING N N 35 EPK C14 H12 SING N N 36 EPK C14 H13 SING N N 37 EPK C14 H14 SING N N 38 EPK C15 H15 SING N N 39 EPK C15 H16 SING N N 40 EPK C15 H17 SING N N 41 EPK C16 H18 SING N N 42 # 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 EPK SMILES ACDLabs 12.01 "O=C1c2scc(c2N=C(N1CC)NC(C)C)c3cccnc3" EPK InChI InChI 1.03 "InChI=1S/C16H18N4OS/c1-4-20-15(21)14-13(19-16(20)18-10(2)3)12(9-22-14)11-6-5-7-17-8-11/h5-10H,4H2,1-3H3,(H,18,19)" EPK InChIKey InChI 1.03 TZXUAKHZPAHOMA-UHFFFAOYSA-N EPK SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2scc(c3cccnc3)c2N=C1NC(C)C" EPK SMILES CACTVS 3.385 "CCN1C(=O)c2scc(c3cccnc3)c2N=C1NC(C)C" EPK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1C(=O)c2c(c(cs2)c3cccnc3)N=C1NC(C)C" EPK SMILES "OpenEye OEToolkits" 1.9.2 "CCN1C(=O)c2c(c(cs2)c3cccnc3)N=C1NC(C)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 EPK "SYSTEMATIC NAME" ACDLabs 12.01 "3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one" EPK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-ethyl-2-(propan-2-ylamino)-7-pyridin-3-yl-thieno[3,2-d]pyrimidin-4-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 EPK "Create component" 2015-02-19 PDBJ EPK "Initial release" 2015-04-08 RCSB #