data_HWZ # _chem_comp.id HWZ _chem_comp.name "3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 N6" _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 338.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWZ _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 6QDA _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 HWZ C17 C1 C 0 1 N N N 4.775 44.120 59.733 5.104 -0.085 0.927 C17 HWZ 1 HWZ C12 C2 C 0 1 N N N 3.023 47.575 62.139 1.248 -2.268 0.690 C12 HWZ 2 HWZ C13 C3 C 0 1 N N N 4.272 46.486 60.248 2.793 -0.369 0.023 C13 HWZ 3 HWZ C3 C4 C 0 1 N N N 8.177 45.235 58.870 -5.383 -2.724 -0.931 C3 HWZ 4 HWZ C4 C5 C 0 1 Y N N 7.257 49.343 60.689 -1.924 0.282 0.468 C4 HWZ 5 HWZ C5 C6 C 0 1 Y N N 7.094 50.551 61.516 -1.761 1.641 0.097 C5 HWZ 6 HWZ C6 C7 C 0 1 Y N N 8.037 51.578 61.712 -2.844 2.521 0.010 C6 HWZ 7 HWZ C1 C8 C 0 1 N N N 8.094 47.933 58.781 -3.540 -1.291 -0.182 C1 HWZ 8 HWZ C2 C9 C 0 1 N N N 8.417 46.599 59.498 -5.013 -1.656 0.013 C2 HWZ 9 HWZ C10 C10 C 0 1 Y N N 5.815 50.644 62.259 -0.455 2.106 -0.193 C10 HWZ 10 HWZ C11 C11 C 0 1 Y N N 5.123 48.582 61.356 0.362 -0.011 0.235 C11 HWZ 11 HWZ N1 N1 N 0 1 N N N 8.088 44.150 58.454 -5.668 -3.547 -1.659 N1 HWZ 12 HWZ N N2 N 0 1 N N N 8.304 49.035 59.808 -3.171 -0.226 0.760 N HWZ 13 HWZ C C12 C 0 1 N N N 9.471 49.896 59.803 -3.232 -0.705 2.148 C HWZ 14 HWZ N3 N3 N 0 1 Y N N 6.247 48.458 60.651 -0.847 -0.488 0.521 N3 HWZ 15 HWZ N2 N4 N 0 1 Y N N 4.913 49.650 62.107 0.571 1.246 -0.105 N2 HWZ 16 HWZ C9 C13 C 0 1 Y N N 5.516 51.717 63.116 -0.270 3.444 -0.562 C9 HWZ 17 HWZ C8 C14 C 0 1 Y N N 6.470 52.743 63.266 -1.347 4.278 -0.637 C8 HWZ 18 HWZ C7 C15 C 0 1 Y N N 7.704 52.647 62.578 -2.629 3.819 -0.352 C7 HWZ 19 HWZ N4 N5 N 0 1 N N N 4.170 47.589 61.264 1.446 -0.866 0.315 N4 HWZ 20 HWZ C18 C16 C 0 1 N N N 4.605 45.133 60.910 3.683 -0.550 1.256 C18 HWZ 21 HWZ N5 N6 N 0 1 N N N 3.547 44.122 58.908 5.628 -0.871 -0.198 N5 HWZ 22 HWZ C16 C17 C 0 1 N N N 3.311 42.978 57.962 7.039 -0.548 -0.453 C16 HWZ 23 HWZ C15 C18 C 0 1 N N N 2.491 45.183 58.786 4.817 -0.675 -1.406 C15 HWZ 24 HWZ C14 C19 C 0 1 N N N 2.865 46.444 59.619 3.388 -1.158 -1.146 C14 HWZ 25 HWZ H1 H1 H 0 1 N N N 4.945 43.111 60.137 5.087 0.970 0.656 H1 HWZ 26 HWZ H2 H2 H 0 1 N N N 5.635 44.416 59.114 5.743 -0.227 1.798 H2 HWZ 27 HWZ H3 H3 H 0 1 N N N 3.075 48.432 62.827 1.322 -2.368 1.773 H3 HWZ 28 HWZ H4 H4 H 0 1 N N N 2.103 47.642 61.539 0.262 -2.596 0.361 H4 HWZ 29 HWZ H5 H5 H 0 1 N N N 3.015 46.640 62.718 2.013 -2.883 0.216 H5 HWZ 30 HWZ H6 H6 H 0 1 N N N 5.023 46.729 59.482 2.743 0.689 -0.237 H6 HWZ 31 HWZ H7 H7 H 0 1 N N N 8.994 51.551 61.212 -3.844 2.176 0.229 H7 HWZ 32 HWZ H8 H8 H 0 1 N N N 8.769 48.078 57.925 -2.921 -2.169 0.002 H8 HWZ 33 HWZ H9 H9 H 0 1 N N N 7.051 47.934 58.430 -3.384 -0.943 -1.203 H9 HWZ 34 HWZ H10 H10 H 0 1 N N N 9.490 46.637 59.736 -5.632 -0.778 -0.171 H10 HWZ 35 HWZ H11 H11 H 0 1 N N N 7.834 46.609 60.431 -5.169 -2.004 1.034 H11 HWZ 36 HWZ H12 H12 H 0 1 N N N 9.403 50.612 60.635 -2.620 -1.602 2.249 H12 HWZ 37 HWZ H13 H13 H 0 1 N N N 10.378 49.285 59.919 -2.856 0.069 2.816 H13 HWZ 38 HWZ H14 H14 H 0 1 N N N 9.518 50.444 58.851 -4.265 -0.939 2.406 H14 HWZ 39 HWZ H15 H15 H 0 1 N N N 4.577 51.754 63.647 0.720 3.815 -0.786 H15 HWZ 40 HWZ H16 H16 H 0 1 N N N 6.262 53.593 63.899 -1.202 5.309 -0.922 H16 HWZ 41 HWZ H17 H17 H 0 1 N N N 8.431 53.433 62.722 -3.466 4.499 -0.419 H17 HWZ 42 HWZ H18 H18 H 0 1 N N N 3.786 44.818 61.573 3.701 -1.602 1.541 H18 HWZ 43 HWZ H19 H19 H 0 1 N N N 5.537 45.208 61.490 3.288 0.044 2.081 H19 HWZ 44 HWZ H21 H21 H 0 1 N N N 4.106 42.228 58.087 7.629 -0.772 0.436 H21 HWZ 45 HWZ H22 H22 H 0 1 N N N 2.336 42.518 58.180 7.402 -1.143 -1.290 H22 HWZ 46 HWZ H23 H23 H 0 1 N N N 3.318 43.351 56.927 7.131 0.511 -0.693 H23 HWZ 47 HWZ H24 H24 H 0 1 N N N 2.389 45.468 57.729 4.801 0.383 -1.666 H24 HWZ 48 HWZ H25 H25 H 0 1 N N N 1.534 44.782 59.152 5.248 -1.245 -2.229 H25 HWZ 49 HWZ H26 H26 H 0 1 N N N 2.774 47.317 58.956 3.401 -2.219 -0.900 H26 HWZ 50 HWZ H27 H27 H 0 1 N N N 2.135 46.527 60.437 2.782 -0.998 -2.038 H27 HWZ 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 HWZ C16 N5 SING N N 1 HWZ N1 C3 TRIP N N 2 HWZ C1 C2 SING N N 3 HWZ C1 N SING N N 4 HWZ C15 N5 SING N N 5 HWZ C15 C14 SING N N 6 HWZ C3 C2 SING N N 7 HWZ N5 C17 SING N N 8 HWZ C14 C13 SING N N 9 HWZ C17 C18 SING N N 10 HWZ C N SING N N 11 HWZ N C4 SING N N 12 HWZ C13 C18 SING N N 13 HWZ C13 N4 SING N N 14 HWZ N3 C4 DOUB Y N 15 HWZ N3 C11 SING Y N 16 HWZ C4 C5 SING Y N 17 HWZ N4 C11 SING N N 18 HWZ N4 C12 SING N N 19 HWZ C11 N2 DOUB Y N 20 HWZ C5 C6 DOUB Y N 21 HWZ C5 C10 SING Y N 22 HWZ C6 C7 SING Y N 23 HWZ N2 C10 SING Y N 24 HWZ C10 C9 DOUB Y N 25 HWZ C7 C8 DOUB Y N 26 HWZ C9 C8 SING Y N 27 HWZ C17 H1 SING N N 28 HWZ C17 H2 SING N N 29 HWZ C12 H3 SING N N 30 HWZ C12 H4 SING N N 31 HWZ C12 H5 SING N N 32 HWZ C13 H6 SING N N 33 HWZ C6 H7 SING N N 34 HWZ C1 H8 SING N N 35 HWZ C1 H9 SING N N 36 HWZ C2 H10 SING N N 37 HWZ C2 H11 SING N N 38 HWZ C H12 SING N N 39 HWZ C H13 SING N N 40 HWZ C H14 SING N N 41 HWZ C9 H15 SING N N 42 HWZ C8 H16 SING N N 43 HWZ C7 H17 SING N N 44 HWZ C18 H18 SING N N 45 HWZ C18 H19 SING N N 46 HWZ C16 H21 SING N N 47 HWZ C16 H22 SING N N 48 HWZ C16 H23 SING N N 49 HWZ C15 H24 SING N N 50 HWZ C15 H25 SING N N 51 HWZ C14 H26 SING N N 52 HWZ C14 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 HWZ InChI InChI 1.03 "InChI=1S/C19H26N6/c1-23-13-9-15(10-14-23)25(3)19-21-17-8-5-4-7-16(17)18(22-19)24(2)12-6-11-20/h4-5,7-8,15H,6,9-10,12-14H2,1-3H3" HWZ InChIKey InChI 1.03 MSXKDQJJTLQTRK-UHFFFAOYSA-N HWZ SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N" HWZ SMILES CACTVS 3.385 "CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N" HWZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N" HWZ SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N" # _pdbx_chem_comp_identifier.comp_id HWZ _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-(1-methylpiperidin-4-yl)amino]quinazolin-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 HWZ "Create component" 2019-01-02 EBI HWZ "Initial release" 2020-05-06 RCSB ##