data_HWN # _chem_comp.id HWN _chem_comp.name "3-[[6-tert-butyl-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30 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 2023-09-06 _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 386.557 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWN _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 6QDF _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 HWN C11 C1 C 0 1 N N N 6.605 54.589 62.100 -4.281 -3.513 1.349 C11 HWN 1 HWN C6 C2 C 0 1 Y N N 5.801 50.374 61.358 -0.955 -1.077 -0.015 C6 HWN 2 HWN C8 C3 C 0 1 Y N N 7.130 52.168 61.777 -3.181 -1.690 0.078 C8 HWN 3 HWN C3 C4 C 0 1 N N N 7.214 44.700 58.809 0.346 5.996 0.319 C3 HWN 4 HWN N2 N1 N 0 1 Y N N 5.725 48.009 60.034 0.641 1.132 -0.051 N2 HWN 5 HWN C10 C5 C 0 1 N N N 7.639 53.482 62.298 -4.374 -2.609 0.118 C10 HWN 6 HWN C4 C6 C 0 1 Y N N 6.868 48.722 59.958 -0.671 1.319 0.001 C4 HWN 7 HWN C1 C7 C 0 1 N N N 8.423 46.799 59.339 -0.130 3.608 0.032 C1 HWN 8 HWN N4 N2 N 0 1 N N N 3.471 47.685 60.825 2.527 -0.244 -0.151 N4 HWN 9 HWN C7 C8 C 0 1 Y N N 5.869 51.652 62.041 -1.922 -2.094 0.012 C7 HWN 10 HWN N3 N3 N 0 1 Y N N 4.707 49.610 61.406 0.395 -1.171 -0.080 N3 HWN 11 HWN C9 C9 C 0 1 Y N N 6.904 49.952 60.643 -1.519 0.199 0.027 C9 HWN 12 HWN N1 N4 N 0 1 N N N 7.092 43.840 58.068 1.171 6.776 0.306 N1 HWN 13 HWN C2 C10 C 0 1 N N N 7.322 45.822 59.758 -0.724 4.985 0.335 C2 HWN 14 HWN C5 C11 C 0 1 Y N N 4.654 48.435 60.750 1.150 -0.094 -0.097 C5 HWN 15 HWN N N5 N 0 1 N N N 7.906 48.167 59.165 -1.197 2.599 0.049 N HWN 16 HWN C C12 C 0 1 N N N 8.498 48.967 58.098 -2.147 2.820 -1.050 C HWN 17 HWN S S1 S 0 1 Y N N 8.107 51.140 60.773 -3.270 0.063 0.108 S HWN 18 HWN C13 C13 C 0 1 N N N 7.924 53.314 63.784 -4.398 -3.469 -1.147 C13 HWN 19 HWN C12 C14 C 0 1 N N N 8.912 53.844 61.525 -5.656 -1.777 0.193 C12 HWN 20 HWN C14 C15 C 0 1 N N N 2.793 47.632 62.101 3.393 0.938 -0.157 C14 HWN 21 HWN C15 C16 C 0 1 N N S 2.918 47.034 59.653 3.116 -1.584 -0.202 C15 HWN 22 HWN C19 C17 C 0 1 N N N 2.771 48.201 58.687 4.123 -1.772 0.953 C19 HWN 23 HWN N5 N6 N 0 1 N N N 1.394 48.584 58.910 5.221 -2.582 0.365 N5 HWN 24 HWN C18 C18 C 0 1 N N N 0.645 49.436 57.974 6.458 -2.437 1.144 C18 HWN 25 HWN C17 C19 C 0 1 N N N 0.796 48.021 60.104 5.386 -2.032 -1.005 C17 HWN 26 HWN C16 C20 C 0 1 N N N 1.505 46.698 60.019 3.947 -1.755 -1.490 C16 HWN 27 HWN H1 H1 H 0 1 N N N 5.687 54.337 62.652 -4.264 -2.900 2.250 H1 HWN 28 HWN H2 H2 H 0 1 N N N 7.010 55.540 62.476 -5.144 -4.178 1.378 H2 HWN 29 HWN H3 H3 H 0 1 N N N 6.374 54.687 61.029 -3.368 -4.106 1.295 H3 HWN 30 HWN H4 H4 H 0 1 N N N 8.857 46.459 58.387 0.340 3.624 -0.951 H4 HWN 31 HWN H5 H5 H 0 1 N N N 9.203 46.810 60.114 0.616 3.360 0.787 H5 HWN 32 HWN H8 H8 H 0 1 N N N 6.361 46.357 59.791 -1.194 4.969 1.319 H8 HWN 33 HWN H9 H9 H 0 1 N N N 7.556 45.425 60.757 -1.470 5.233 -0.420 H9 HWN 34 HWN H10 H10 H 0 1 N N N 8.025 49.960 58.078 -1.621 2.756 -2.003 H10 HWN 35 HWN H11 H11 H 0 1 N N N 9.577 49.079 58.280 -2.927 2.059 -1.014 H11 HWN 36 HWN H12 H12 H 0 1 N N N 8.339 48.465 57.132 -2.598 3.807 -0.948 H12 HWN 37 HWN H13 H13 H 0 1 N N N 6.993 53.055 64.309 -5.262 -4.134 -1.118 H13 HWN 38 HWN H14 H14 H 0 1 N N N 8.661 52.510 63.927 -4.465 -2.825 -2.023 H14 HWN 39 HWN H15 H15 H 0 1 N N N 8.324 54.255 64.189 -3.485 -4.062 -1.200 H15 HWN 40 HWN H16 H16 H 0 1 N N N 9.303 54.805 61.891 -5.639 -1.164 1.094 H16 HWN 41 HWN H17 H17 H 0 1 N N N 9.668 53.059 61.676 -5.723 -1.132 -0.684 H17 HWN 42 HWN H18 H18 H 0 1 N N N 8.679 53.927 60.453 -6.520 -2.441 0.222 H18 HWN 43 HWN H19 H19 H 0 1 N N N 3.377 48.186 62.851 3.646 1.208 0.868 H19 HWN 44 HWN H20 H20 H 0 1 N N N 1.796 48.086 62.005 4.306 0.716 -0.709 H20 HWN 45 HWN H21 H21 H 0 1 N N N 2.690 46.584 62.418 2.872 1.768 -0.634 H21 HWN 46 HWN H22 H22 H 0 1 N N N 3.503 46.191 59.258 2.335 -2.343 -0.152 H22 HWN 47 HWN H23 H23 H 0 1 N N N 2.937 47.885 57.646 4.501 -0.806 1.288 H23 HWN 48 HWN H24 H24 H 0 1 N N N 3.462 49.020 58.937 3.657 -2.306 1.781 H24 HWN 49 HWN H26 H26 H 0 1 N N N -0.376 49.589 58.354 6.285 -2.772 2.167 H26 HWN 50 HWN H27 H27 H 0 1 N N N 1.151 50.408 57.879 7.245 -3.040 0.692 H27 HWN 51 HWN H28 H28 H 0 1 N N N 0.600 48.948 56.989 6.761 -1.390 1.152 H28 HWN 52 HWN H29 H29 H 0 1 N N N 1.052 48.583 61.014 5.962 -1.107 -0.976 H29 HWN 53 HWN H30 H30 H 0 1 N N N -0.297 47.924 60.028 5.874 -2.762 -1.651 H30 HWN 54 HWN H31 H31 H 0 1 N N N 1.047 46.063 59.246 3.575 -2.599 -2.071 H31 HWN 55 HWN H32 H32 H 0 1 N N N 1.470 46.179 60.988 3.917 -0.842 -2.084 H32 HWN 56 HWN H6 H6 H 0 1 N N N 5.093 52.110 62.636 -1.656 -3.141 -0.019 H6 HWN 57 # 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 HWN C18 N5 SING N N 1 HWN N1 C3 TRIP N N 2 HWN C N SING N N 3 HWN C19 N5 SING N N 4 HWN C19 C15 SING N N 5 HWN C3 C2 SING N N 6 HWN N5 C17 SING N N 7 HWN N C1 SING N N 8 HWN N C4 SING N N 9 HWN C1 C2 SING N N 10 HWN C15 C16 SING N N 11 HWN C15 N4 SING N N 12 HWN C4 N2 DOUB Y N 13 HWN C4 C9 SING Y N 14 HWN C16 C17 SING N N 15 HWN N2 C5 SING Y N 16 HWN C9 S SING Y N 17 HWN C9 C6 DOUB Y N 18 HWN C5 N4 SING N N 19 HWN C5 N3 DOUB Y N 20 HWN S C8 SING Y N 21 HWN N4 C14 SING N N 22 HWN C6 N3 SING Y N 23 HWN C6 C7 SING Y N 24 HWN C12 C10 SING N N 25 HWN C8 C7 DOUB Y N 26 HWN C8 C10 SING N N 27 HWN C11 C10 SING N N 28 HWN C10 C13 SING N N 29 HWN C11 H1 SING N N 30 HWN C11 H2 SING N N 31 HWN C11 H3 SING N N 32 HWN C1 H4 SING N N 33 HWN C1 H5 SING N N 34 HWN C2 H8 SING N N 35 HWN C2 H9 SING N N 36 HWN C H10 SING N N 37 HWN C H11 SING N N 38 HWN C H12 SING N N 39 HWN C13 H13 SING N N 40 HWN C13 H14 SING N N 41 HWN C13 H15 SING N N 42 HWN C12 H16 SING N N 43 HWN C12 H17 SING N N 44 HWN C12 H18 SING N N 45 HWN C14 H19 SING N N 46 HWN C14 H20 SING N N 47 HWN C14 H21 SING N N 48 HWN C15 H22 SING N N 49 HWN C19 H23 SING N N 50 HWN C19 H24 SING N N 51 HWN C18 H26 SING N N 52 HWN C18 H27 SING N N 53 HWN C18 H28 SING N N 54 HWN C17 H29 SING N N 55 HWN C17 H30 SING N N 56 HWN C16 H31 SING N N 57 HWN C16 H32 SING N N 58 HWN C7 H6 SING N N 59 # 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 HWN InChI InChI 1.06 "InChI=1S/C20H30N6S/c1-20(2,3)16-12-15-17(27-16)18(25(5)10-7-9-21)23-19(22-15)26(6)14-8-11-24(4)13-14/h12,14H,7-8,10-11,13H2,1-6H3/t14-/m0/s1" HWN InChIKey InChI 1.06 IIIBKWKCKFKYOT-AWEZNQCLSA-N HWN SMILES_CANONICAL CACTVS 3.385 "CN1CC[C@@H](C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C)C" HWN SMILES CACTVS 3.385 "CN1CC[CH](C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C)C" HWN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)[C@H]3CCN(C3)C)N(C)CCC#N" HWN SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)C3CCN(C3)C)N(C)CCC#N" # _pdbx_chem_comp_identifier.comp_id HWN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[[6-~{tert}-butyl-2-[methyl-[(3~{S})-1-methylpyrrolidin-3-yl]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 HWN "Create component" 2019-01-02 EBI HWN "Initial release" 2020-05-06 RCSB HWN "Modify aromatic_flag" 2023-09-06 PDBE #