data_HWQ # _chem_comp.id HWQ _chem_comp.name "3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 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 330.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWQ _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 6QDB _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 HWQ C1 C1 C 0 1 N N N 7.841 47.977 58.576 -2.897 -1.649 0.004 C1 HWQ 1 HWQ C2 C2 C 0 1 N N N 8.318 46.735 59.410 -4.309 -2.182 -0.246 C2 HWQ 2 HWQ C3 C3 C 0 1 N N N 7.905 45.456 58.859 -4.293 -3.653 -0.201 C3 HWQ 3 HWQ C4 C4 C 0 1 Y N N 6.959 49.439 60.329 -1.625 0.330 -0.042 C4 HWQ 4 HWQ C5 C5 C 0 1 Y N N 4.876 48.821 61.147 0.658 0.000 -0.018 C5 HWQ 5 HWQ C6 C6 C 0 1 Y N N 5.840 50.744 62.024 -0.098 2.197 -0.087 C6 HWQ 6 HWQ C7 C7 C 0 1 Y N N 5.926 51.854 62.903 -0.039 3.599 -0.129 C7 HWQ 7 HWQ N1 N1 N 0 1 N N N 7.573 44.468 58.329 -4.281 -4.789 -0.166 N1 HWQ 8 HWQ N2 N2 N 0 1 Y N N 5.925 48.550 60.323 -0.578 -0.484 -0.011 N2 HWQ 9 HWQ N3 N3 N 0 1 Y N N 4.771 49.845 62.010 0.907 1.291 -0.055 N3 HWQ 10 HWQ C9 C8 C 0 1 Y N N 6.896 50.505 61.193 -1.409 1.717 -0.081 C9 HWQ 11 HWQ C8 C9 C 0 1 Y N N 7.238 52.442 62.593 -1.206 4.224 -0.154 C8 HWQ 12 HWQ N N4 N 0 1 N N N 7.931 49.107 59.418 -2.913 -0.181 -0.040 N HWQ 13 HWQ C C10 C 0 1 N N N 9.087 50.071 59.270 -3.697 0.371 1.072 C HWQ 14 HWQ S S1 S 0 1 Y N N 8.109 51.732 61.459 -2.529 3.071 -0.128 S HWQ 15 HWQ N4 N5 N 0 1 N N N 3.886 47.863 61.064 1.723 -0.886 0.015 N4 HWQ 16 HWQ C10 C11 C 0 1 N N N 2.816 47.847 62.061 1.474 -2.329 0.056 C10 HWQ 17 HWQ C11 C12 C 0 1 N N N 3.880 46.816 59.969 3.098 -0.380 0.007 C11 HWQ 18 HWQ C15 C13 C 0 1 N N N 4.316 45.449 60.550 3.820 -0.842 1.276 C15 HWQ 19 HWQ C14 C14 C 0 1 N N N 4.244 44.376 59.426 5.273 -0.362 1.233 C14 HWQ 20 HWQ N5 N6 N 0 1 N N N 2.890 44.353 58.806 5.936 -0.909 0.043 N5 HWQ 21 HWQ C13 C15 C 0 1 N N N 2.447 45.648 58.263 5.288 -0.440 -1.189 C13 HWQ 22 HWQ C12 C16 C 0 1 N N N 2.480 46.753 59.346 3.836 -0.923 -1.219 C12 HWQ 23 HWQ H1 H1 H 0 1 N N N 8.488 48.111 57.696 -2.553 -1.979 0.984 H1 HWQ 24 HWQ H2 H2 H 0 1 N N N 6.801 47.834 58.248 -2.224 -2.029 -0.764 H2 HWQ 25 HWQ H3 H3 H 0 1 N N N 9.417 46.752 59.457 -4.982 -1.802 0.523 H3 HWQ 26 HWQ H4 H4 H 0 1 N N N 7.906 46.822 60.426 -4.654 -1.852 -1.226 H4 HWQ 27 HWQ H5 H5 H 0 1 N N N 5.199 52.188 63.629 0.899 4.134 -0.140 H5 HWQ 28 HWQ H6 H6 H 0 1 N N N 7.598 53.319 63.111 -1.327 5.297 -0.187 H6 HWQ 29 HWQ H7 H7 H 0 1 N N N 8.986 50.881 60.007 -3.258 0.055 2.019 H7 HWQ 30 HWQ H8 H8 H 0 1 N N N 10.034 49.537 59.440 -3.692 1.460 1.015 H8 HWQ 31 HWQ H9 H9 H 0 1 N N N 9.083 50.496 58.255 -4.723 0.009 1.009 H9 HWQ 32 HWQ H10 H10 H 0 1 N N N 2.970 48.667 62.778 1.418 -2.718 -0.961 H10 HWQ 33 HWQ H11 H11 H 0 1 N N N 1.846 47.976 61.559 2.287 -2.823 0.590 H11 HWQ 34 HWQ H12 H12 H 0 1 N N N 2.828 46.886 62.596 0.533 -2.521 0.571 H12 HWQ 35 HWQ H13 H13 H 0 1 N N N 4.599 47.110 59.190 3.084 0.710 -0.027 H13 HWQ 36 HWQ H14 H14 H 0 1 N N N 3.643 45.167 61.373 3.323 -0.423 2.151 H14 HWQ 37 HWQ H15 H15 H 0 1 N N N 5.347 45.520 60.927 3.798 -1.931 1.331 H15 HWQ 38 HWQ H16 H16 H 0 1 N N N 4.461 43.387 59.856 5.294 0.727 1.192 H16 HWQ 39 HWQ H17 H17 H 0 1 N N N 4.991 44.612 58.654 5.794 -0.702 2.128 H17 HWQ 40 HWQ H18 H18 H 0 1 N N N 2.232 44.064 59.502 5.964 -1.917 0.076 H18 HWQ 41 HWQ H20 H20 H 0 1 N N N 3.113 45.937 57.436 5.310 0.649 -1.218 H20 HWQ 42 HWQ H21 H21 H 0 1 N N N 1.418 45.546 57.887 5.821 -0.837 -2.053 H21 HWQ 43 HWQ H22 H22 H 0 1 N N N 2.239 47.723 58.887 3.815 -2.013 -1.203 H22 HWQ 44 HWQ H23 H23 H 0 1 N N N 1.741 46.523 60.127 3.352 -0.562 -2.126 H23 HWQ 45 # # 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 HWQ C13 N5 SING N N 1 HWQ C13 C12 SING N N 2 HWQ N1 C3 TRIP N N 3 HWQ C1 C2 SING N N 4 HWQ C1 N SING N N 5 HWQ N5 C14 SING N N 6 HWQ C3 C2 SING N N 7 HWQ C N SING N N 8 HWQ C12 C11 SING N N 9 HWQ N C4 SING N N 10 HWQ C14 C15 SING N N 11 HWQ C11 C15 SING N N 12 HWQ C11 N4 SING N N 13 HWQ N2 C4 DOUB Y N 14 HWQ N2 C5 SING Y N 15 HWQ C4 C9 SING Y N 16 HWQ N4 C5 SING N N 17 HWQ N4 C10 SING N N 18 HWQ C5 N3 DOUB Y N 19 HWQ C9 S SING Y N 20 HWQ C9 C6 DOUB Y N 21 HWQ S C8 SING Y N 22 HWQ N3 C6 SING Y N 23 HWQ C6 C7 SING Y N 24 HWQ C8 C7 DOUB Y N 25 HWQ C1 H1 SING N N 26 HWQ C1 H2 SING N N 27 HWQ C2 H3 SING N N 28 HWQ C2 H4 SING N N 29 HWQ C7 H5 SING N N 30 HWQ C8 H6 SING N N 31 HWQ C H7 SING N N 32 HWQ C H8 SING N N 33 HWQ C H9 SING N N 34 HWQ C10 H10 SING N N 35 HWQ C10 H11 SING N N 36 HWQ C10 H12 SING N N 37 HWQ C11 H13 SING N N 38 HWQ C15 H14 SING N N 39 HWQ C15 H15 SING N N 40 HWQ C14 H16 SING N N 41 HWQ C14 H17 SING N N 42 HWQ N5 H18 SING N N 43 HWQ C13 H20 SING N N 44 HWQ C13 H21 SING N N 45 HWQ C12 H22 SING N N 46 HWQ C12 H23 SING N N 47 # # 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 HWQ InChI InChI 1.03 "InChI=1S/C16H22N6S/c1-21(10-3-7-17)15-14-13(6-11-23-14)19-16(20-15)22(2)12-4-8-18-9-5-12/h6,11-12,18H,3-5,8-10H2,1-2H3" HWQ InChIKey InChI 1.03 ZZVMFUZVPCVUGH-UHFFFAOYSA-N HWQ SMILES_CANONICAL CACTVS 3.385 "CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3" HWQ SMILES CACTVS 3.385 "CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3" HWQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(CCC#N)c1c2c(ccs2)nc(n1)N(C)C3CCNCC3" HWQ SMILES "OpenEye OEToolkits" 2.0.6 "CN(CCC#N)c1c2c(ccs2)nc(n1)N(C)C3CCNCC3" # _pdbx_chem_comp_identifier.comp_id HWQ _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-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]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 HWQ "Create component" 2019-01-02 EBI HWQ "Initial release" 2020-05-06 RCSB ##