data_HXE # _chem_comp.id HXE _chem_comp.name "3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-02 _chem_comp.pdbx_modified_date 2020-05-01 _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 358.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HXE _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 6QDC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HXE N4 N1 N 0 1 N N N 8.018 44.419 58.552 -4.628 -4.981 -0.137 N4 HXE 1 HXE C13 C1 C 0 1 N N N 8.139 45.491 59.068 -4.705 -3.848 -0.156 C13 HXE 2 HXE C12 C2 C 0 1 N N N 8.376 46.848 59.610 -4.804 -2.379 -0.182 C12 HXE 3 HXE C11 C3 C 0 1 N N N 7.927 48.117 58.769 -3.416 -1.771 0.032 C11 HXE 4 HXE N3 N2 N 0 1 N N N 8.052 49.267 59.698 -3.515 -0.306 0.007 N3 HXE 5 HXE C10 C4 C 0 1 N N N 9.193 50.214 59.637 -4.293 0.189 1.150 C10 HXE 6 HXE C9 C5 C 0 1 Y N N 7.033 49.605 60.594 -2.258 0.276 -0.027 C9 HXE 7 HXE N2 N3 N 0 1 Y N N 6.099 48.631 60.551 -1.167 -0.478 -0.039 N2 HXE 8 HXE C14 C6 C 0 1 Y N N 6.870 50.728 61.319 -2.121 1.674 -0.056 C14 HXE 9 HXE C17 C7 C 0 1 Y N N 5.763 50.857 62.111 -0.840 2.227 -0.089 C17 HXE 10 HXE C16 C8 C 0 1 Y N N 5.616 51.978 62.927 -0.859 3.630 -0.114 C16 HXE 11 HXE C15 C9 C 0 1 Y N N 6.712 52.832 62.743 -2.059 4.189 -0.102 C15 HXE 12 HXE S S1 S 0 1 Y N N 7.831 52.170 61.668 -3.316 2.963 -0.056 S HXE 13 HXE N5 N4 N 0 1 Y N N 4.805 49.890 62.115 0.216 1.378 -0.093 N5 HXE 14 HXE C8 C10 C 0 1 Y N N 4.993 48.822 61.300 0.039 0.075 -0.072 C8 HXE 15 HXE N1 N5 N 0 1 N N N 4.061 47.794 61.220 1.153 -0.751 -0.083 N1 HXE 16 HXE C7 C11 C 0 1 N N N 2.940 47.801 62.154 0.986 -2.206 -0.059 C7 HXE 17 HXE C4 C12 C 0 1 N N N 4.069 46.712 60.104 2.496 -0.168 -0.119 C4 HXE 18 HXE C3 C13 C 0 1 N N N 2.596 46.660 59.633 3.230 -0.650 -1.373 C3 HXE 19 HXE C2 C14 C 0 1 N N N 2.334 45.603 58.527 4.653 -0.087 -1.374 C2 HXE 20 HXE C5 C15 C 0 1 N N N 4.440 45.345 60.708 3.279 -0.609 1.122 C5 HXE 21 HXE C6 C16 C 0 1 N N N 4.435 44.373 59.461 4.700 -0.047 1.048 C6 HXE 22 HXE N N6 N 0 1 N N N 3.144 44.389 58.729 5.360 -0.538 -0.168 N HXE 23 HXE C1 C17 C 0 1 N N N 2.722 43.318 57.773 6.771 -0.132 -0.203 C1 HXE 24 HXE C C18 C 0 1 N N N 3.783 42.306 57.668 7.528 -0.823 0.933 C HXE 25 HXE H1 H1 H 0 1 N N N 9.459 46.941 59.775 -5.197 -2.058 -1.146 H1 HXE 26 HXE H2 H2 H 0 1 N N N 7.852 46.903 60.575 -5.472 -2.047 0.612 H2 HXE 27 HXE H3 H3 H 0 1 N N N 8.583 48.253 57.897 -3.023 -2.092 0.997 H3 HXE 28 HXE H4 H4 H 0 1 N N N 6.886 48.006 58.431 -2.747 -2.104 -0.762 H4 HXE 29 HXE H5 H5 H 0 1 N N N 9.076 50.981 60.417 -3.808 -0.112 2.078 H5 HXE 30 HXE H6 H6 H 0 1 N N N 10.133 49.666 59.800 -4.351 1.277 1.107 H6 HXE 31 HXE H7 H7 H 0 1 N N N 9.217 50.696 58.649 -5.299 -0.229 1.114 H7 HXE 32 HXE H8 H8 H 0 1 N N N 4.788 52.160 63.596 0.047 4.216 -0.142 H8 HXE 33 HXE H9 H9 H 0 1 N N N 6.826 53.791 63.227 -2.241 5.254 -0.118 H9 HXE 34 HXE H10 H10 H 0 1 N N N 3.072 48.616 62.880 0.923 -2.582 -1.081 H10 HXE 35 HXE H11 H11 H 0 1 N N N 2.002 47.953 61.600 1.839 -2.662 0.444 H11 HXE 36 HXE H12 H12 H 0 1 N N N 2.900 46.839 62.686 0.071 -2.458 0.477 H12 HXE 37 HXE H13 H13 H 0 1 N N N 4.745 46.989 59.282 2.421 0.919 -0.135 H13 HXE 38 HXE H14 H14 H 0 1 N N N 2.321 47.650 59.240 3.269 -1.740 -1.376 H14 HXE 39 HXE H15 H15 H 0 1 N N N 1.962 46.421 60.500 2.700 -0.303 -2.260 H15 HXE 40 HXE H16 H16 H 0 1 N N N 2.585 46.040 57.549 5.183 -0.441 -2.259 H16 HXE 41 HXE H17 H17 H 0 1 N N N 1.269 45.327 58.543 4.613 1.002 -1.386 H17 HXE 42 HXE H18 H18 H 0 1 N N N 3.695 45.030 61.454 2.784 -0.232 2.017 H18 HXE 43 HXE H19 H19 H 0 1 N N N 5.435 45.379 61.175 3.318 -1.698 1.159 H19 HXE 44 HXE H20 H20 H 0 1 N N N 4.628 43.349 59.812 4.660 1.042 1.025 H20 HXE 45 HXE H21 H21 H 0 1 N N N 5.235 44.681 58.771 5.264 -0.371 1.923 H21 HXE 46 HXE H23 H23 H 0 1 N N N 2.540 43.762 56.783 7.209 -0.419 -1.159 H23 HXE 47 HXE H24 H24 H 0 1 N N N 1.799 42.844 58.138 6.841 0.949 -0.081 H24 HXE 48 HXE H25 H25 H 0 1 N N N 3.472 41.519 56.965 8.576 -0.522 0.907 H25 HXE 49 HXE H26 H26 H 0 1 N N N 4.706 42.779 57.303 7.091 -0.536 1.889 H26 HXE 50 HXE H27 H27 H 0 1 N N N 3.965 41.862 58.658 7.458 -1.904 0.811 H27 HXE 51 # # 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 HXE C C1 SING N N 1 HXE C1 N SING N N 2 HXE C2 N SING N N 3 HXE C2 C3 SING N N 4 HXE N4 C13 TRIP N N 5 HXE N C6 SING N N 6 HXE C11 C12 SING N N 7 HXE C11 N3 SING N N 8 HXE C13 C12 SING N N 9 HXE C6 C5 SING N N 10 HXE C3 C4 SING N N 11 HXE C10 N3 SING N N 12 HXE N3 C9 SING N N 13 HXE C4 C5 SING N N 14 HXE C4 N1 SING N N 15 HXE N2 C9 DOUB Y N 16 HXE N2 C8 SING Y N 17 HXE C9 C14 SING Y N 18 HXE N1 C8 SING N N 19 HXE N1 C7 SING N N 20 HXE C8 N5 DOUB Y N 21 HXE C14 S SING Y N 22 HXE C14 C17 DOUB Y N 23 HXE S C15 SING Y N 24 HXE C17 N5 SING Y N 25 HXE C17 C16 SING Y N 26 HXE C15 C16 DOUB Y N 27 HXE C12 H1 SING N N 28 HXE C12 H2 SING N N 29 HXE C11 H3 SING N N 30 HXE C11 H4 SING N N 31 HXE C10 H5 SING N N 32 HXE C10 H6 SING N N 33 HXE C10 H7 SING N N 34 HXE C16 H8 SING N N 35 HXE C15 H9 SING N N 36 HXE C7 H10 SING N N 37 HXE C7 H11 SING N N 38 HXE C7 H12 SING N N 39 HXE C4 H13 SING N N 40 HXE C3 H14 SING N N 41 HXE C3 H15 SING N N 42 HXE C2 H16 SING N N 43 HXE C2 H17 SING N N 44 HXE C5 H18 SING N N 45 HXE C5 H19 SING N N 46 HXE C6 H20 SING N N 47 HXE C6 H21 SING N N 48 HXE C1 H23 SING N N 49 HXE C1 H24 SING N N 50 HXE C H25 SING N N 51 HXE C H26 SING N N 52 HXE C H27 SING N N 53 # # 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 HXE InChI InChI 1.03 "InChI=1S/C18H26N6S/c1-4-24-11-6-14(7-12-24)23(3)18-20-15-8-13-25-16(15)17(21-18)22(2)10-5-9-19/h8,13-14H,4-7,10-12H2,1-3H3" HXE InChIKey InChI 1.03 MLPWBUBDJOKZOR-UHFFFAOYSA-N HXE SMILES_CANONICAL CACTVS 3.385 "CCN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N" HXE SMILES CACTVS 3.385 "CCN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N" HXE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N" HXE SMILES "OpenEye OEToolkits" 2.0.6 "CCN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N" # _pdbx_chem_comp_identifier.comp_id HXE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HXE "Create component" 2019-01-02 EBI HXE "Initial release" 2020-05-06 RCSB ##