data_WNN # _chem_comp.id WNN _chem_comp.name "4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-22 _chem_comp.pdbx_modified_date 2017-01-13 _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 422.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WNN _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 3W4N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 WNN C3 C3 C 0 1 Y N N -48.470 30.312 6.451 6.757 3.585 -1.145 C3 WNN 1 WNN C2 C2 C 0 1 Y N N -47.100 30.175 6.346 5.495 3.506 -1.719 C2 WNN 2 WNN C18 C18 C 0 1 Y N N -44.536 30.486 15.299 -0.987 -2.921 -2.163 C18 WNN 3 WNN C4 C4 C 0 1 Y N N -49.002 30.942 7.554 7.190 2.614 -0.267 C4 WNN 4 WNN C17 C17 C 0 1 Y N N -44.467 31.048 14.038 0.180 -3.097 -1.442 C17 WNN 5 WNN C1 C1 C 0 1 Y N N -46.264 30.664 7.327 4.650 2.460 -1.424 C1 WNN 6 WNN C19 C19 C 0 1 Y N N -43.823 30.999 16.364 -2.032 -2.198 -1.622 C19 WNN 7 WNN C21 C21 C 0 1 Y N N -42.965 32.664 14.880 -0.741 -1.829 0.369 C21 WNN 8 WNN C28 C28 C 0 1 Y N N -38.572 30.021 20.714 -9.458 2.249 0.832 C28 WNN 9 WNN C5 C5 C 0 1 Y N N -48.157 31.429 8.525 6.351 1.550 0.049 C5 WNN 10 WNN C16 C16 C 0 1 Y N N -43.673 32.162 13.826 0.302 -2.552 -0.177 C16 WNN 11 WNN C6 C6 C 0 1 Y N N -46.786 31.298 8.431 5.066 1.463 -0.537 C6 WNN 12 WNN C20 C20 C 0 1 Y N N -43.030 32.105 16.127 -1.914 -1.655 -0.351 C20 WNN 13 WNN C26 C26 C 0 1 Y N N -38.973 31.422 19.212 -7.714 1.157 0.162 C26 WNN 14 WNN C10 C10 C 0 1 N N N -48.747 32.098 9.687 6.762 0.486 0.980 C10 WNN 15 WNN C8 C8 C 0 1 N N N -46.487 32.373 10.413 4.653 -0.510 0.604 C8 WNN 16 WNN C12 C12 C 0 1 N N N -45.661 32.919 11.520 3.713 -1.618 0.903 C12 WNN 17 WNN C15 C15 C 0 1 N N N -43.493 32.889 12.534 1.575 -2.748 0.607 C15 WNN 18 WNN C23 C23 C 0 1 N N N -42.102 32.069 18.265 -4.119 -0.805 -0.613 C23 WNN 19 WNN C24 C24 C 0 1 N N N -41.201 32.949 19.114 -5.157 0.019 0.149 C24 WNN 20 WNN N27 N27 N 0 1 Y N N -39.020 31.245 20.567 -8.951 1.553 -0.153 N27 WNN 21 WNN N30 N30 N 0 1 Y N N -38.518 30.372 18.504 -7.421 1.604 1.361 N30 WNN 22 WNN N7 N7 N 0 1 N N N -45.921 31.783 9.408 4.270 0.423 -0.222 N7 WNN 23 WNN N29 N29 N 0 1 Y N N -38.275 29.502 19.496 -8.542 2.319 1.812 N29 WNN 24 WNN N9 N9 N 0 1 N N N -47.836 32.552 10.600 5.874 -0.506 1.223 N9 WNN 25 WNN N14 N14 N 0 1 N N N -44.357 32.524 11.456 2.503 -1.653 0.312 N14 WNN 26 WNN O11 O11 O 0 1 N N N -49.960 32.212 9.775 7.858 0.498 1.510 O11 WNN 27 WNN O13 O13 O 0 1 N N N -46.189 33.591 12.391 4.035 -2.494 1.681 O13 WNN 28 WNN O22 O22 O 0 1 N N N -42.247 32.768 17.050 -2.941 -0.944 0.184 O22 WNN 29 WNN S25 S25 S 0 1 N N N -39.492 32.942 18.490 -6.652 0.196 -0.863 S25 WNN 30 WNN H1 H1 H 0 1 N N N -49.118 29.929 5.676 7.407 4.411 -1.392 H1 WNN 31 WNN H2 H2 H 0 1 N N N -46.678 29.679 5.485 5.172 4.276 -2.405 H2 WNN 32 WNN H3 H3 H 0 1 N N N -45.165 29.622 15.455 -1.078 -3.344 -3.153 H3 WNN 33 WNN H4 H4 H 0 1 N N N -50.071 31.053 7.656 8.175 2.678 0.172 H4 WNN 34 WNN H5 H5 H 0 1 N N N -45.030 30.620 13.222 0.996 -3.662 -1.867 H5 WNN 35 WNN H6 H6 H 0 1 N N N -45.195 30.549 7.229 3.671 2.409 -1.876 H6 WNN 36 WNN H7 H7 H 0 1 N N N -43.883 30.552 17.346 -2.941 -2.056 -2.188 H7 WNN 37 WNN H8 H8 H 0 1 N N N -42.335 33.528 14.725 -0.646 -1.408 1.359 H8 WNN 38 WNN H9 H9 H 0 1 N N N -38.457 29.507 21.657 -10.442 2.693 0.853 H9 WNN 39 WNN H10 H10 H 0 1 N N N -42.458 32.721 12.201 1.347 -2.754 1.673 H10 WNN 40 WNN H11 H11 H 0 1 N N N -43.645 33.960 12.733 2.032 -3.697 0.327 H11 WNN 41 WNN H12 H12 H 0 1 N N N -43.079 31.931 18.752 -4.527 -1.792 -0.833 H12 WNN 42 WNN H13 H13 H 0 1 N N N -41.636 31.088 18.094 -3.868 -0.301 -1.546 H13 WNN 43 WNN H14 H14 H 0 1 N N N -41.585 33.980 19.095 -5.408 -0.485 1.082 H14 WNN 44 WNN H15 H15 H 0 1 N N N -41.206 32.575 20.148 -4.748 1.006 0.368 H15 WNN 45 WNN H17 H17 H 0 1 N N N -48.158 33.024 11.421 6.109 -1.225 1.830 H17 WNN 46 WNN H18 H18 H 0 1 N N N -44.016 31.995 10.679 2.246 -0.953 -0.309 H18 WNN 47 WNN H16 H16 H 0 1 N N N -37.917 28.579 19.354 -8.637 2.772 2.665 H16 WNN 48 # 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 WNN C2 C3 DOUB Y N 1 WNN C2 C1 SING Y N 2 WNN C3 C4 SING Y N 3 WNN C1 C6 DOUB Y N 4 WNN C4 C5 DOUB Y N 5 WNN C6 C5 SING Y N 6 WNN C6 N7 SING N N 7 WNN C5 C10 SING N N 8 WNN N7 C8 DOUB N N 9 WNN C10 O11 DOUB N N 10 WNN C10 N9 SING N N 11 WNN C8 N9 SING N N 12 WNN C8 C12 SING N N 13 WNN N14 C12 SING N N 14 WNN N14 C15 SING N N 15 WNN C12 O13 DOUB N N 16 WNN C15 C16 SING N N 17 WNN C16 C17 DOUB Y N 18 WNN C16 C21 SING Y N 19 WNN C17 C18 SING Y N 20 WNN C21 C20 DOUB Y N 21 WNN C18 C19 DOUB Y N 22 WNN C20 C19 SING Y N 23 WNN C20 O22 SING N N 24 WNN O22 C23 SING N N 25 WNN C23 C24 SING N N 26 WNN S25 C24 SING N N 27 WNN S25 C26 SING N N 28 WNN N30 C26 DOUB Y N 29 WNN N30 N29 SING Y N 30 WNN C26 N27 SING Y N 31 WNN N29 C28 SING Y N 32 WNN N27 C28 DOUB Y N 33 WNN C3 H1 SING N N 34 WNN C2 H2 SING N N 35 WNN C18 H3 SING N N 36 WNN C4 H4 SING N N 37 WNN C17 H5 SING N N 38 WNN C1 H6 SING N N 39 WNN C19 H7 SING N N 40 WNN C21 H8 SING N N 41 WNN C28 H9 SING N N 42 WNN C15 H10 SING N N 43 WNN C15 H11 SING N N 44 WNN C23 H12 SING N N 45 WNN C23 H13 SING N N 46 WNN C24 H14 SING N N 47 WNN C24 H15 SING N N 48 WNN N9 H17 SING N N 49 WNN N14 H18 SING N N 50 WNN N29 H16 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 WNN SMILES ACDLabs 12.01 "O=C1c4ccccc4N=C(N1)C(=O)NCc3cc(OCCSc2ncnn2)ccc3" WNN InChI InChI 1.03 "InChI=1S/C20H18N6O3S/c27-18-15-6-1-2-7-16(15)24-17(25-18)19(28)21-11-13-4-3-5-14(10-13)29-8-9-30-20-22-12-23-26-20/h1-7,10,12H,8-9,11H2,(H,21,28)(H,22,23,26)(H,24,25,27)" WNN InChIKey InChI 1.03 OXTBPBSHWBJLJN-UHFFFAOYSA-N WNN SMILES_CANONICAL CACTVS 3.370 "O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccccc4C(=O)N3" WNN SMILES CACTVS 3.370 "O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccccc4C(=O)N3" WNN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)C(=O)NCc3cccc(c3)OCCSc4nc[nH]n4" WNN SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)C(=O)NCc3cccc(c3)OCCSc4nc[nH]n4" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier WNN "SYSTEMATIC NAME" ACDLabs 12.01 "4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide" WNN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-oxidanylidene-N-[[3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]phenyl]methyl]-3H-quinazoline-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WNN "Create component" 2013-01-22 PDBJ WNN "Initial release" 2017-01-18 RCSB #