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 
# 
