data_HWW # _chem_comp.id HWW _chem_comp.name "3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-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 "C20 H32 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 388.573 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWW _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 6QDE _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 HWW C4 C1 C 0 1 N N N 4.616 46.428 61.263 2.930 -1.633 -1.279 C4 HWW 1 HWW C3 C2 C 0 1 N N N 3.629 46.260 60.119 3.759 -1.511 0.002 C3 HWW 2 HWW N2 N1 N 0 1 Y N N 6.367 48.378 60.689 -0.632 -1.583 -0.365 N2 HWW 3 HWW C1 C3 C 0 1 N N N 2.031 45.444 57.843 5.451 0.145 1.742 C1 HWW 4 HWW N4 N2 N 0 1 N N N 7.224 44.279 58.245 -4.479 -5.714 0.263 N4 HWW 5 HWW C11 C4 C 0 1 N N N 7.756 45.223 58.691 -4.438 -4.579 0.280 C11 HWW 6 HWW C10 C5 C 0 1 N N N 8.457 46.411 59.277 -4.385 -3.108 0.302 C10 HWW 7 HWW C9 C6 C 0 1 N N N 7.808 47.530 58.503 -2.929 -2.649 0.199 C9 HWW 8 HWW N3 N3 N 0 1 N N N 8.212 48.728 59.311 -2.876 -1.181 0.221 N3 HWW 9 HWW C8 C7 C 0 1 N N N 9.384 49.502 58.819 -3.316 -0.658 1.521 C8 HWW 10 HWW C7 C8 C 0 1 Y N N 7.379 49.215 60.318 -1.607 -0.725 -0.094 C7 HWW 11 HWW C12 C9 C 0 1 Y N N 7.429 50.489 60.955 -1.333 0.652 -0.131 C12 HWW 12 HWW C15 C10 C 0 1 Y N N 6.424 50.814 61.833 -0.042 1.077 -0.451 C15 HWW 13 HWW C14 C11 C 0 1 Y N N 6.517 52.110 62.483 0.081 2.475 -0.448 C14 HWW 14 HWW C13 C12 C 0 1 Y N N 7.675 52.751 61.980 -1.019 3.149 -0.149 C13 HWW 15 HWW C16 C13 C 0 1 N N N 8.155 54.118 62.412 -1.113 4.652 -0.089 C16 HWW 16 HWW C19 C14 C 0 1 N N N 7.027 55.123 62.535 -0.758 5.240 -1.456 C19 HWW 17 HWW C18 C15 C 0 1 N N N 8.832 53.897 63.787 -2.539 5.059 0.288 C18 HWW 18 HWW C17 C16 C 0 1 N N N 9.200 54.700 61.471 -0.137 5.182 0.964 C17 HWW 19 HWW S S1 S 0 1 Y N N 8.555 51.782 60.841 -2.354 2.052 0.166 S HWW 20 HWW N5 N4 N 0 1 Y N N 5.424 49.941 62.101 0.889 0.129 -0.713 N5 HWW 21 HWW C6 C17 C 0 1 Y N N 5.419 48.747 61.540 0.587 -1.151 -0.667 C6 HWW 22 HWW N1 N5 N 0 1 N N N 4.476 47.772 61.815 1.577 -2.081 -0.943 N1 HWW 23 HWW C5 C18 C 0 1 N N N 3.413 48.006 62.823 1.269 -3.513 -0.899 C5 HWW 24 HWW C2 C19 C 0 1 N N N 3.951 44.893 59.509 5.173 -1.043 -0.349 C2 HWW 25 HWW N N6 N 0 1 N N N 2.933 44.490 58.557 5.969 -0.925 0.880 N HWW 26 HWW C C20 C 0 1 N N N 3.216 43.141 57.962 7.389 -0.710 0.569 C HWW 27 HWW H1 H1 H 0 1 N N N 4.405 45.684 62.045 2.879 -0.663 -1.773 H1 HWW 28 HWW H2 H2 H 0 1 N N N 5.641 46.287 60.890 3.397 -2.357 -1.946 H2 HWW 29 HWW H3 H3 H 0 1 N N N 3.764 47.057 59.373 3.292 -0.787 0.669 H3 HWW 30 HWW H4 H4 H 0 1 N N N 2.595 46.281 60.495 3.810 -2.481 0.496 H4 HWW 31 HWW H5 H5 H 0 1 N N N 1.943 46.373 58.426 4.418 -0.076 2.014 H5 HWW 32 HWW H6 H6 H 0 1 N N N 2.449 45.672 56.851 6.058 0.210 2.645 H6 HWW 33 HWW H7 H7 H 0 1 N N N 1.036 44.990 57.726 5.491 1.094 1.208 H7 HWW 34 HWW H8 H8 H 0 1 N N N 9.542 46.370 59.098 -4.952 -2.712 -0.540 H8 HWW 35 HWW H9 H9 H 0 1 N N N 8.267 46.502 60.357 -4.816 -2.743 1.235 H9 HWW 36 HWW H10 H10 H 0 1 N N N 8.199 47.588 57.476 -2.362 -3.046 1.041 H10 HWW 37 HWW H11 H11 H 0 1 N N N 6.714 47.416 58.473 -2.499 -3.014 -0.734 H11 HWW 38 HWW H12 H12 H 0 1 N N N 9.575 50.348 59.495 -2.666 -1.043 2.306 H12 HWW 39 HWW H13 H13 H 0 1 N N N 10.269 48.849 58.790 -3.267 0.431 1.510 H13 HWW 40 HWW H14 H14 H 0 1 N N N 9.175 49.881 57.808 -4.342 -0.974 1.711 H14 HWW 41 HWW H15 H15 H 0 1 N N N 5.830 52.510 63.214 1.014 2.970 -0.674 H15 HWW 42 HWW H16 H16 H 0 1 N N N 6.255 54.727 63.211 -1.454 4.862 -2.205 H16 HWW 43 HWW H17 H17 H 0 1 N N N 7.420 56.067 62.940 -0.826 6.327 -1.412 H17 HWW 44 HWW H18 H18 H 0 1 N N N 6.587 55.304 61.543 0.258 4.950 -1.723 H18 HWW 45 HWW H19 H19 H 0 1 N N N 8.101 53.476 64.493 -2.792 4.640 1.262 H19 HWW 46 HWW H20 H20 H 0 1 N N N 9.675 53.200 63.673 -2.607 6.146 0.331 H20 HWW 47 HWW H21 H21 H 0 1 N N N 9.201 54.859 64.173 -3.234 4.681 -0.462 H21 HWW 48 HWW H22 H22 H 0 1 N N N 9.510 55.691 61.834 0.879 4.891 0.696 H22 HWW 49 HWW H23 H23 H 0 1 N N N 10.074 54.033 61.436 -0.205 6.269 1.008 H23 HWW 50 HWW H24 H24 H 0 1 N N N 8.772 54.797 60.463 -0.389 4.762 1.938 H24 HWW 51 HWW H25 H25 H 0 1 N N N 3.434 49.059 63.141 1.447 -3.892 0.108 H25 HWW 52 HWW H26 H26 H 0 1 N N N 2.432 47.776 62.382 0.223 -3.668 -1.165 H26 HWW 53 HWW H27 H27 H 0 1 N N N 3.585 47.357 63.694 1.907 -4.044 -1.605 H27 HWW 54 HWW H28 H28 H 0 1 N N N 4.006 44.145 60.314 5.640 -1.767 -1.017 H28 HWW 55 HWW H29 H29 H 0 1 N N N 4.921 44.950 58.994 5.122 -0.073 -0.844 H29 HWW 56 HWW H31 H31 H 0 1 N N N 3.895 42.583 58.624 7.955 -0.626 1.497 H31 HWW 57 HWW H32 H32 H 0 1 N N N 2.274 42.585 57.850 7.765 -1.552 -0.012 H32 HWW 58 HWW H33 H33 H 0 1 N N N 3.687 43.267 56.976 7.499 0.208 -0.008 H33 HWW 59 # # 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 HWW C1 N SING N N 1 HWW C N SING N N 2 HWW N4 C11 TRIP N N 3 HWW C9 C10 SING N N 4 HWW C9 N3 SING N N 5 HWW N C2 SING N N 6 HWW C11 C10 SING N N 7 HWW C8 N3 SING N N 8 HWW N3 C7 SING N N 9 HWW C2 C3 SING N N 10 HWW C3 C4 SING N N 11 HWW C7 N2 DOUB Y N 12 HWW C7 C12 SING Y N 13 HWW N2 C6 SING Y N 14 HWW S C12 SING Y N 15 HWW S C13 SING Y N 16 HWW C12 C15 DOUB Y N 17 HWW C4 N1 SING N N 18 HWW C17 C16 SING N N 19 HWW C6 N1 SING N N 20 HWW C6 N5 DOUB Y N 21 HWW N1 C5 SING N N 22 HWW C15 N5 SING Y N 23 HWW C15 C14 SING Y N 24 HWW C13 C16 SING N N 25 HWW C13 C14 DOUB Y N 26 HWW C16 C19 SING N N 27 HWW C16 C18 SING N N 28 HWW C4 H1 SING N N 29 HWW C4 H2 SING N N 30 HWW C3 H3 SING N N 31 HWW C3 H4 SING N N 32 HWW C1 H5 SING N N 33 HWW C1 H6 SING N N 34 HWW C1 H7 SING N N 35 HWW C10 H8 SING N N 36 HWW C10 H9 SING N N 37 HWW C9 H10 SING N N 38 HWW C9 H11 SING N N 39 HWW C8 H12 SING N N 40 HWW C8 H13 SING N N 41 HWW C8 H14 SING N N 42 HWW C14 H15 SING N N 43 HWW C19 H16 SING N N 44 HWW C19 H17 SING N N 45 HWW C19 H18 SING N N 46 HWW C18 H19 SING N N 47 HWW C18 H20 SING N N 48 HWW C18 H21 SING N N 49 HWW C17 H22 SING N N 50 HWW C17 H23 SING N N 51 HWW C17 H24 SING N N 52 HWW C5 H25 SING N N 53 HWW C5 H26 SING N N 54 HWW C5 H27 SING N N 55 HWW C2 H28 SING N N 56 HWW C2 H29 SING N N 57 HWW C H31 SING N N 58 HWW C H32 SING N N 59 HWW C H33 SING N N 60 # # 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 HWW InChI InChI 1.03 "InChI=1S/C20H32N6S/c1-20(2,3)16-14-15-17(27-16)18(25(6)12-8-10-21)23-19(22-15)26(7)13-9-11-24(4)5/h14H,8-9,11-13H2,1-7H3" HWW InChIKey InChI 1.03 IEVFUBDHAUXBHH-UHFFFAOYSA-N HWW SMILES_CANONICAL CACTVS 3.385 "CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(C)(C)C" HWW SMILES CACTVS 3.385 "CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(C)(C)C" HWW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)CCCN(C)C)N(C)CCC#N" HWW SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)CCCN(C)C)N(C)CCC#N" # _pdbx_chem_comp_identifier.comp_id HWW _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-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-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 HWW "Create component" 2019-01-02 EBI HWW "Initial release" 2020-05-06 RCSB ##