data_DZV # _chem_comp.id DZV _chem_comp.name "4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H17 Cl N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-19 _chem_comp.pdbx_modified_date 2018-01-12 _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 432.859 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZV _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 6BMU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 DZV C2 C1 C 0 1 N N N 15.843 39.607 30.011 -3.103 -0.129 1.022 C2 DZV 1 DZV C3 C2 C 0 1 Y N N 15.666 39.000 31.392 -3.701 0.536 -0.191 C3 DZV 2 DZV C4 C3 C 0 1 Y N N 16.079 37.664 31.573 -5.003 1.002 -0.153 C4 DZV 3 DZV C5 C4 C 0 1 Y N N 15.978 37.062 32.856 -5.552 1.612 -1.266 C5 DZV 4 DZV C6 C5 C 0 1 Y N N 15.469 37.801 33.952 -4.799 1.757 -2.416 C6 DZV 5 DZV C7 C6 C 0 1 Y N N 15.078 39.148 33.768 -3.498 1.291 -2.454 C7 DZV 6 DZV C8 C7 C 0 1 Y N N 15.173 39.756 32.493 -2.947 0.686 -1.340 C8 DZV 7 DZV C11 C8 C 0 1 Y N N 14.694 43.684 29.260 0.799 -1.570 0.080 C11 DZV 8 DZV C12 C9 C 0 1 Y N N 14.336 45.039 28.986 2.071 -2.027 -0.228 C12 DZV 9 DZV C13 C10 C 0 1 Y N N 15.232 46.096 29.273 2.234 -3.274 -0.800 C13 DZV 10 DZV C14 C11 C 0 1 Y N N 16.497 45.829 29.849 1.137 -4.075 -1.070 C14 DZV 11 DZV C17 C12 C 0 1 Y N N 11.670 43.435 28.024 2.929 0.675 0.912 C17 DZV 12 DZV C18 C13 C 0 1 Y N N 11.811 43.922 26.701 3.544 1.172 -0.241 C18 DZV 13 DZV C19 C14 C 0 1 Y N N 10.952 44.949 26.220 4.930 1.160 -0.342 C19 DZV 14 DZV C20 C15 C 0 1 N N N 10.328 46.373 24.360 6.963 1.598 -1.497 C20 DZV 15 DZV C21 C16 C 0 1 Y N N 9.948 45.474 27.105 5.696 0.657 0.698 C21 DZV 16 DZV C22 C17 C 0 1 Y N N 9.811 44.990 28.427 5.087 0.165 1.839 C22 DZV 17 DZV C23 C18 C 0 1 Y N N 10.688 43.983 28.897 3.713 0.176 1.954 C23 DZV 18 DZV N1 N1 N 0 1 Y N N 13.862 42.556 28.958 0.599 -0.320 0.650 N1 DZV 19 DZV C1 C19 C 0 1 Y N N 14.227 41.304 29.262 -0.658 0.124 0.946 C1 DZV 20 DZV N2 N2 N 0 1 N N N 15.500 41.014 29.833 -1.774 -0.648 0.688 N2 DZV 21 DZV CL1 CL1 CL 0 0 N N N 16.710 36.786 30.219 -5.949 0.819 1.292 CL1 DZV 22 DZV C9 C20 C 0 1 N N N 16.425 41.983 30.103 -1.659 -1.873 0.135 C9 DZV 23 DZV C10 C21 C 0 1 Y N N 15.995 43.411 29.804 -0.315 -2.382 -0.194 C10 DZV 24 DZV C15 C22 C 0 1 Y N N 16.855 44.490 30.136 -0.137 -3.637 -0.771 C15 DZV 25 DZV O1 O1 O 0 1 N N N 17.508 41.746 30.681 -2.647 -2.546 -0.088 O1 DZV 26 DZV N3 N3 N 0 1 Y N N 13.296 40.390 28.969 -0.526 1.325 1.469 N3 DZV 27 DZV N4 N4 N 0 1 Y N N 12.235 41.108 28.448 0.715 1.653 1.518 N4 DZV 28 DZV C16 C23 C 0 1 Y N N 12.587 42.406 28.503 1.456 0.683 1.030 C16 DZV 29 DZV O2 O2 O 0 1 N N N 11.163 45.350 24.913 5.535 1.641 -1.461 O2 DZV 30 DZV O3 O3 O 0 1 N N N 12.775 43.385 25.882 2.790 1.664 -1.259 O3 DZV 31 DZV H1 H1 H 0 1 N N N 15.218 39.027 29.316 -3.017 0.598 1.829 H1 DZV 32 DZV H2 H2 H 0 1 N N N 16.902 39.491 29.736 -3.744 -0.951 1.340 H2 DZV 33 DZV H3 H3 H 0 1 N N N 16.290 36.038 32.996 -6.569 1.976 -1.237 H3 DZV 34 DZV H4 H4 H 0 1 N N N 15.380 37.338 34.924 -5.227 2.233 -3.286 H4 DZV 35 DZV H5 H5 H 0 1 N N N 14.704 39.717 34.606 -2.910 1.404 -3.353 H5 DZV 36 DZV H6 H6 H 0 1 N N N 14.874 40.785 32.357 -1.929 0.326 -1.368 H6 DZV 37 DZV H7 H7 H 0 1 N N N 13.371 45.260 28.555 2.932 -1.410 -0.021 H7 DZV 38 DZV H8 H8 H 0 1 N N N 14.948 47.114 29.051 3.227 -3.627 -1.038 H8 DZV 39 DZV H9 H9 H 0 1 N N N 17.180 46.637 30.067 1.279 -5.048 -1.518 H9 DZV 40 DZV H10 H10 H 0 1 N N N 10.628 46.570 23.320 7.315 2.011 -2.442 H10 DZV 41 DZV H11 H11 H 0 1 N N N 9.279 46.042 24.382 7.365 2.185 -0.671 H11 DZV 42 DZV H12 H12 H 0 1 N N N 10.435 47.293 24.953 7.297 0.565 -1.404 H12 DZV 43 DZV H13 H13 H 0 1 N N N 9.286 46.252 26.754 6.773 0.648 0.617 H13 DZV 44 DZV H14 H14 H 0 1 N N N 9.042 45.386 29.074 5.691 -0.225 2.645 H14 DZV 45 DZV H15 H15 H 0 1 N N N 10.612 43.631 29.915 3.243 -0.205 2.849 H15 DZV 46 DZV H16 H16 H 0 1 N N N 17.800 44.286 30.617 -0.990 -4.264 -0.983 H16 DZV 47 DZV H17 H17 H 0 1 N N N 13.257 42.717 26.355 2.605 2.611 -1.190 H17 DZV 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 DZV C20 O2 SING N N 1 DZV O2 C19 SING N N 2 DZV O3 C18 SING N N 3 DZV C19 C18 DOUB Y N 4 DZV C19 C21 SING Y N 5 DZV C18 C17 SING Y N 6 DZV C21 C22 DOUB Y N 7 DZV C17 C16 SING N N 8 DZV C17 C23 DOUB Y N 9 DZV C22 C23 SING Y N 10 DZV N4 C16 DOUB Y N 11 DZV N4 N3 SING Y N 12 DZV C16 N1 SING Y N 13 DZV N1 C11 SING N N 14 DZV N1 C1 SING Y N 15 DZV N3 C1 DOUB Y N 16 DZV C12 C11 DOUB Y N 17 DZV C12 C13 SING Y N 18 DZV C11 C10 SING Y N 19 DZV C1 N2 SING N N 20 DZV C13 C14 DOUB Y N 21 DZV C10 C9 SING N N 22 DZV C10 C15 DOUB Y N 23 DZV N2 C2 SING N N 24 DZV N2 C9 SING N N 25 DZV C14 C15 SING Y N 26 DZV C2 C3 SING N N 27 DZV C9 O1 DOUB N N 28 DZV CL1 C4 SING N N 29 DZV C3 C4 DOUB Y N 30 DZV C3 C8 SING Y N 31 DZV C4 C5 SING Y N 32 DZV C8 C7 DOUB Y N 33 DZV C5 C6 DOUB Y N 34 DZV C7 C6 SING Y N 35 DZV C2 H1 SING N N 36 DZV C2 H2 SING N N 37 DZV C5 H3 SING N N 38 DZV C6 H4 SING N N 39 DZV C7 H5 SING N N 40 DZV C8 H6 SING N N 41 DZV C12 H7 SING N N 42 DZV C13 H8 SING N N 43 DZV C14 H9 SING N N 44 DZV C20 H10 SING N N 45 DZV C20 H11 SING N N 46 DZV C20 H12 SING N N 47 DZV C21 H13 SING N N 48 DZV C22 H14 SING N N 49 DZV C23 H15 SING N N 50 DZV C15 H16 SING N N 51 DZV O3 H17 SING N N 52 # 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 DZV SMILES ACDLabs 12.01 "C(c1c(cccc1)Cl)N2c5n(c3c(C2=O)cccc3)c(c4cccc(c4O)OC)nn5" DZV InChI InChI 1.03 "InChI=1S/C23H17ClN4O3/c1-31-19-12-6-9-16(20(19)29)21-25-26-23-27(13-14-7-2-4-10-17(14)24)22(30)15-8-3-5-11-18(15)28(21)23/h2-12,29H,13H2,1H3" DZV InChIKey InChI 1.03 MUHNHVCFKYIXPU-UHFFFAOYSA-N DZV SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1O)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23" DZV SMILES CACTVS 3.385 "COc1cccc(c1O)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23" DZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccccc5Cl" DZV SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccccc5Cl" # 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 DZV "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one" DZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(2-chlorophenyl)methyl]-1-(3-methoxy-2-oxidanyl-phenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DZV "Create component" 2017-11-19 RCSB DZV "Initial release" 2018-01-17 RCSB #