data_HXN # _chem_comp.id HXN _chem_comp.name "3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 Br 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 405.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HXN _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 6QDG _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 HXN BR BR1 BR 0 0 N N N 7.019 54.813 60.577 -3.786 3.139 0.049 BR HXN 1 HXN C14 C1 C 0 1 Y N N 5.677 53.529 60.975 -2.163 2.196 -0.178 C14 HXN 2 HXN C13 C2 C 0 1 Y N N 5.877 52.241 60.499 -2.094 0.879 0.175 C13 HXN 3 HXN C15 C3 C 0 1 Y N N 4.534 53.844 61.723 -1.055 2.852 -0.709 C15 HXN 4 HXN C16 C4 C 0 1 Y N N 3.557 52.885 62.008 0.129 2.200 -0.886 C16 HXN 5 HXN C17 C5 C 0 1 Y N N 3.724 51.584 61.543 0.236 0.849 -0.529 C17 HXN 6 HXN C12 C6 C 0 1 Y N N 4.939 51.260 60.758 -0.893 0.182 0.006 C12 HXN 7 HXN C7 C7 C 0 1 Y N N 5.120 49.869 60.272 -0.763 -1.186 0.354 C7 HXN 8 HXN N3 N1 N 0 1 N N N 6.241 49.486 59.507 -1.828 -1.887 0.879 N3 HXN 9 HXN C9 C8 C 0 1 N N N 7.254 50.476 59.132 -2.211 -2.999 -0.001 C9 HXN 10 HXN C10 C9 C 0 1 N N N 8.486 49.718 58.620 -3.536 -3.595 0.477 C10 HXN 11 HXN C11 C10 C 0 1 N N N 8.729 50.004 57.184 -3.920 -4.709 -0.405 C11 HXN 12 HXN N4 N2 N 0 1 N N N 9.100 49.980 56.060 -4.216 -5.570 -1.085 N4 HXN 13 HXN C8 C11 C 0 1 N N N 6.369 48.101 59.061 -1.527 -2.367 2.234 C8 HXN 14 HXN N2 N3 N 0 1 Y N N 4.147 48.982 60.573 0.408 -1.774 0.163 N2 HXN 15 HXN N5 N4 N 0 1 Y N N 2.827 50.596 61.776 1.378 0.163 -0.683 N5 HXN 16 HXN C6 C12 C 0 1 Y N N 3.049 49.334 61.296 1.444 -1.110 -0.342 C6 HXN 17 HXN N1 N5 N 0 1 N N N 2.130 48.309 61.543 2.641 -1.781 -0.517 N1 HXN 18 HXN C5 C13 C 0 1 N N N 2.586 47.019 62.025 2.748 -3.195 -0.148 C5 HXN 19 HXN C4 C14 C 0 1 N N N 0.728 48.513 61.260 3.801 -1.079 -1.071 C4 HXN 20 HXN C3 C15 C 0 1 N N N 0.757 48.364 59.740 4.611 -0.456 0.067 C3 HXN 21 HXN C2 C16 C 0 1 N N N -0.611 48.633 59.155 5.823 0.278 -0.511 C2 HXN 22 HXN N N6 N 0 1 N N N -0.341 49.629 58.147 6.601 0.876 0.582 N HXN 23 HXN C1 C17 C 0 1 N N N -1.397 49.963 57.199 7.891 1.383 0.094 C1 HXN 24 HXN C C18 C 0 1 N N N 0.965 50.281 58.096 5.838 1.937 1.252 C HXN 25 HXN H1 H1 H 0 1 N N N 6.763 52.006 59.928 -2.960 0.379 0.582 H1 HXN 26 HXN H2 H2 H 0 1 N N N 4.405 54.852 62.088 -1.135 3.893 -0.985 H2 HXN 27 HXN H3 H3 H 0 1 N N N 2.682 53.151 62.583 0.980 2.721 -1.299 H3 HXN 28 HXN H4 H4 H 0 1 N N N 7.526 51.083 60.008 -2.324 -2.633 -1.022 H4 HXN 29 HXN H5 H5 H 0 1 N N N 6.862 51.131 58.340 -1.437 -3.766 0.026 H5 HXN 30 HXN H6 H6 H 0 1 N N N 8.323 48.638 58.749 -3.423 -3.961 1.497 H6 HXN 31 HXN H7 H7 H 0 1 N N N 9.366 50.028 59.202 -4.310 -2.828 0.450 H7 HXN 32 HXN H8 H8 H 0 1 N N N 5.520 47.513 59.439 -1.212 -1.528 2.855 H8 HXN 33 HXN H9 H9 H 0 1 N N N 6.376 48.069 57.961 -2.418 -2.823 2.664 H9 HXN 34 HXN H10 H10 H 0 1 N N N 7.308 47.677 59.446 -0.727 -3.105 2.188 H10 HXN 35 HXN H11 H11 H 0 1 N N N 3.674 47.050 62.184 2.485 -3.815 -1.005 H11 HXN 36 HXN H12 H12 H 0 1 N N N 2.083 46.784 62.975 3.771 -3.414 0.159 H12 HXN 37 HXN H13 H13 H 0 1 N N N 2.346 46.244 61.282 2.068 -3.408 0.677 H13 HXN 38 HXN H14 H14 H 0 1 N N N 0.388 49.513 61.568 4.426 -1.785 -1.618 H14 HXN 39 HXN H15 H15 H 0 1 N N N 0.097 47.748 61.736 3.462 -0.294 -1.747 H15 HXN 40 HXN H16 H16 H 0 1 N N N 1.066 47.340 59.483 3.987 0.250 0.614 H16 HXN 41 HXN H17 H17 H 0 1 N N N 1.478 49.081 59.320 4.951 -1.241 0.743 H17 HXN 42 HXN H18 H18 H 0 1 N N N -1.299 49.021 59.920 6.448 -0.428 -1.058 H18 HXN 43 HXN H19 H19 H 0 1 N N N -1.036 47.722 58.708 5.484 1.062 -1.187 H19 HXN 44 HXN H21 H21 H 0 1 N N N -2.290 49.359 57.416 7.717 2.143 -0.668 H21 HXN 45 HXN H22 H22 H 0 1 N N N -1.646 51.031 57.289 8.446 1.821 0.923 H22 HXN 46 HXN H23 H23 H 0 1 N N N -1.051 49.752 56.176 8.465 0.562 -0.336 H23 HXN 47 HXN H24 H24 H 0 1 N N N 1.606 49.882 58.896 4.920 1.518 1.665 H24 HXN 48 HXN H25 H25 H 0 1 N N N 1.434 50.087 57.120 6.437 2.362 2.057 H25 HXN 49 HXN H26 H26 H 0 1 N N N 0.839 51.365 58.233 5.590 2.717 0.532 H26 HXN 50 # # 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 HXN N4 C11 TRIP N N 1 HXN C11 C10 SING N N 2 HXN C1 N SING N N 3 HXN C N SING N N 4 HXN N C2 SING N N 5 HXN C10 C9 SING N N 6 HXN C8 N3 SING N N 7 HXN C9 N3 SING N N 8 HXN C2 C3 SING N N 9 HXN N3 C7 SING N N 10 HXN C3 C4 SING N N 11 HXN C7 N2 DOUB Y N 12 HXN C7 C12 SING Y N 13 HXN C13 C12 DOUB Y N 14 HXN C13 C14 SING Y N 15 HXN N2 C6 SING Y N 16 HXN BR C14 SING N N 17 HXN C12 C17 SING Y N 18 HXN C14 C15 DOUB Y N 19 HXN C4 N1 SING N N 20 HXN C6 N1 SING N N 21 HXN C6 N5 DOUB Y N 22 HXN N1 C5 SING N N 23 HXN C17 N5 SING Y N 24 HXN C17 C16 DOUB Y N 25 HXN C15 C16 SING Y N 26 HXN C13 H1 SING N N 27 HXN C15 H2 SING N N 28 HXN C16 H3 SING N N 29 HXN C9 H4 SING N N 30 HXN C9 H5 SING N N 31 HXN C10 H6 SING N N 32 HXN C10 H7 SING N N 33 HXN C8 H8 SING N N 34 HXN C8 H9 SING N N 35 HXN C8 H10 SING N N 36 HXN C5 H11 SING N N 37 HXN C5 H12 SING N N 38 HXN C5 H13 SING N N 39 HXN C4 H14 SING N N 40 HXN C4 H15 SING N N 41 HXN C3 H16 SING N N 42 HXN C3 H17 SING N N 43 HXN C2 H18 SING N N 44 HXN C2 H19 SING N N 45 HXN C1 H21 SING N N 46 HXN C1 H22 SING N N 47 HXN C1 H23 SING N N 48 HXN C H24 SING N N 49 HXN C H25 SING N N 50 HXN C H26 SING N N 51 # # 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 HXN InChI InChI 1.03 "InChI=1S/C18H25BrN6/c1-23(2)10-6-12-25(4)18-21-16-8-7-14(19)13-15(16)17(22-18)24(3)11-5-9-20/h7-8,13H,5-6,10-12H2,1-4H3" HXN InChIKey InChI 1.03 YQHWFKUKSRPCIG-UHFFFAOYSA-N HXN SMILES_CANONICAL CACTVS 3.385 "CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC#N" HXN SMILES CACTVS 3.385 "CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC#N" HXN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)CCCN(C)c1nc2ccc(cc2c(n1)N(C)CCC#N)Br" HXN SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CCCN(C)c1nc2ccc(cc2c(n1)N(C)CCC#N)Br" # _pdbx_chem_comp_identifier.comp_id HXN _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-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-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 HXN "Create component" 2019-01-02 EBI HXN "Initial release" 2020-05-06 RCSB ##