data_92X # _chem_comp.id 92X _chem_comp.name "1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-07 _chem_comp.pdbx_modified_date 2019-01-11 _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 418.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92X _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 5YWK _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 92X C10 C1 C 0 1 Y N N -5.706 27.310 30.249 1.791 0.252 -0.083 C10 92X 1 92X C13 C2 C 0 1 Y N N -4.405 28.635 31.722 0.797 -1.907 -0.442 C13 92X 2 92X C15 C3 C 0 1 Y N N -3.292 27.059 30.279 -0.602 0.044 -0.128 C15 92X 3 92X C17 C4 C 0 1 N N N -4.805 25.633 28.693 0.394 2.322 0.245 C17 92X 4 92X C21 C5 C 0 1 Y N N 0.286 26.320 29.947 -4.313 0.289 -0.139 C21 92X 5 92X C22 C6 C 0 1 N N N -0.935 27.877 31.353 -2.830 -1.535 -0.431 C22 92X 6 92X C26 C7 C 0 1 Y N N 0.754 25.177 30.580 -4.943 0.746 -1.289 C26 92X 7 92X C28 C8 C 0 1 Y N N 2.649 25.132 29.109 -6.884 1.302 -0.002 C28 92X 8 92X C1 C9 C 0 1 N N N -7.794 28.749 26.323 6.585 0.052 -0.968 C1 92X 9 92X C2 C10 C 0 1 N N N -9.266 29.028 26.582 7.033 -0.375 0.429 C2 92X 10 92X C3 C11 C 0 1 N N N -9.954 27.730 26.980 5.953 -1.267 1.056 C3 92X 11 92X C4 C12 C 0 1 N N N -9.164 27.027 28.086 4.700 -0.430 1.206 C4 92X 12 92X C5 C13 C 0 1 N N N -7.728 27.467 28.435 4.330 0.448 0.090 C5 92X 13 92X C6 C14 C 0 1 N N N -7.107 28.316 27.618 5.222 0.679 -0.930 C6 92X 14 92X O7 O1 O 0 1 N N N -5.756 28.655 27.778 4.860 1.495 -1.931 O7 92X 15 92X C8 C15 C 0 1 N N N -7.077 26.892 29.707 3.003 1.082 0.064 C8 92X 16 92X O9 O2 O 0 1 N N N -9.681 26.131 28.665 4.026 -0.483 2.213 O9 92X 17 92X O11 O3 O 0 1 N N N -7.661 26.067 30.324 2.904 2.291 0.162 O11 92X 18 92X C12 C16 C 0 1 Y N N -5.634 28.271 31.225 1.909 -1.126 -0.305 C12 92X 19 92X C14 C17 C 0 1 Y N N -3.244 28.031 31.251 -0.468 -1.338 -0.363 C14 92X 20 92X C16 C18 C 0 1 Y N N -4.562 26.693 29.772 0.529 0.840 0.006 C16 92X 21 92X C18 C19 C 0 1 N N N -2.096 26.514 29.871 -1.961 0.611 -0.050 C18 92X 22 92X N19 N1 N 0 1 N N N -0.955 26.923 30.399 -3.011 -0.224 -0.208 N19 92X 23 92X O20 O4 O 0 1 N N N -1.993 25.672 29.045 -2.132 1.798 0.151 O20 92X 24 92X O23 O5 O 0 1 N N N 0.096 28.232 31.819 -3.810 -2.245 -0.549 O23 92X 25 92X N24 N2 N 0 1 N N N -2.093 28.426 31.770 -1.614 -2.104 -0.491 N24 92X 26 92X C25 C20 C 0 1 N N N -2.066 29.457 32.797 -1.499 -3.543 -0.738 C25 92X 27 92X C27 C21 C 0 1 Y N N 1.935 24.584 30.161 -6.227 1.251 -1.217 C27 92X 28 92X C29 C22 C 0 1 Y N N 2.181 26.273 28.476 -6.258 0.852 1.146 C29 92X 29 92X C30 C23 C 0 1 Y N N 0.999 26.868 28.893 -4.975 0.346 1.081 C30 92X 30 92X C31 C24 C 0 1 N N N 0.486 28.127 28.192 -4.293 -0.145 2.332 C31 92X 31 92X H1 H1 H 0 1 N N N -4.340 29.397 32.485 0.901 -2.968 -0.614 H1 92X 32 92X H2 H2 H 0 1 N N N -4.778 26.106 27.700 0.433 2.849 -0.708 H2 92X 33 92X H3 H3 H 0 1 N N N -4.022 24.863 28.753 -0.559 2.526 0.734 H3 92X 34 92X H4 H4 H 0 1 N N N -5.789 25.168 28.851 1.210 2.663 0.883 H4 92X 35 92X H5 H5 H 0 1 N N N 0.197 24.749 31.400 -4.429 0.707 -2.238 H5 92X 36 92X H6 H6 H 0 1 N N N 3.569 24.671 28.782 -7.887 1.698 0.051 H6 92X 37 92X H7 H7 H 0 1 N N N -7.701 27.947 25.576 7.299 0.772 -1.368 H7 92X 38 92X H8 H8 H 0 1 N N N -7.312 29.662 25.943 6.558 -0.823 -1.618 H8 92X 39 92X H9 H9 H 0 1 N N N -9.365 29.762 27.395 7.968 -0.930 0.358 H9 92X 40 92X H10 H10 H 0 1 N N N -9.732 29.427 25.669 7.180 0.509 1.050 H10 92X 41 92X H11 H11 H 0 1 N N N -10.968 27.954 27.344 5.753 -2.119 0.405 H11 92X 42 92X H12 H12 H 0 1 N N N -10.017 27.069 26.103 6.284 -1.617 2.033 H12 92X 43 92X H13 H13 H 0 1 N N N -5.445 28.333 28.616 3.970 1.871 -1.890 H13 92X 44 92X H14 H14 H 0 1 N N N -6.534 28.737 31.599 2.889 -1.575 -0.368 H14 92X 45 92X H15 H15 H 0 1 N N N -1.026 29.647 33.100 -2.494 -3.975 -0.844 H15 92X 46 92X H16 H16 H 0 1 N N N -2.506 30.383 32.398 -0.931 -3.711 -1.653 H16 92X 47 92X H17 H17 H 0 1 N N N -2.646 29.121 33.669 -0.985 -4.015 0.100 H17 92X 48 92X H18 H18 H 0 1 N N N 2.298 23.695 30.655 -6.717 1.607 -2.111 H18 92X 49 92X H19 H19 H 0 1 N N N 2.738 26.700 27.655 -6.773 0.897 2.094 H19 92X 50 92X H20 H20 H 0 1 N N N -0.170 27.841 27.356 -4.508 -1.205 2.471 H20 92X 51 92X H21 H21 H 0 1 N N N -0.080 28.741 28.908 -3.216 -0.002 2.239 H21 92X 52 92X H22 H22 H 0 1 N N N 1.339 28.705 27.807 -4.662 0.416 3.191 H22 92X 53 # 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 92X C1 C2 SING N N 1 92X C1 C6 SING N N 2 92X C2 C3 SING N N 3 92X C3 C4 SING N N 4 92X C6 O7 SING N N 5 92X C6 C5 DOUB N N 6 92X C4 C5 SING N N 7 92X C4 O9 DOUB N N 8 92X C31 C30 SING N N 9 92X C5 C8 SING N N 10 92X C29 C30 DOUB Y N 11 92X C29 C28 SING Y N 12 92X C17 C16 SING N N 13 92X C30 C21 SING Y N 14 92X O20 C18 DOUB N N 15 92X C28 C27 DOUB Y N 16 92X C8 C10 SING N N 17 92X C8 O11 DOUB N N 18 92X C16 C10 DOUB Y N 19 92X C16 C15 SING Y N 20 92X C18 C15 SING N N 21 92X C18 N19 SING N N 22 92X C21 N19 SING N N 23 92X C21 C26 DOUB Y N 24 92X C27 C26 SING Y N 25 92X C10 C12 SING Y N 26 92X C15 C14 DOUB Y N 27 92X N19 C22 SING N N 28 92X C12 C13 DOUB Y N 29 92X C14 C13 SING Y N 30 92X C14 N24 SING N N 31 92X C22 N24 SING N N 32 92X C22 O23 DOUB N N 33 92X N24 C25 SING N N 34 92X C13 H1 SING N N 35 92X C17 H2 SING N N 36 92X C17 H3 SING N N 37 92X C17 H4 SING N N 38 92X C26 H5 SING N N 39 92X C28 H6 SING N N 40 92X C1 H7 SING N N 41 92X C1 H8 SING N N 42 92X C2 H9 SING N N 43 92X C2 H10 SING N N 44 92X C3 H11 SING N N 45 92X C3 H12 SING N N 46 92X O7 H13 SING N N 47 92X C12 H14 SING N N 48 92X C25 H15 SING N N 49 92X C25 H16 SING N N 50 92X C25 H17 SING N N 51 92X C27 H18 SING N N 52 92X C29 H19 SING N N 53 92X C31 H20 SING N N 54 92X C31 H21 SING N N 55 92X C31 H22 SING N N 56 # 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 92X InChI InChI 1.03 "InChI=1S/C24H22N2O5/c1-13-7-4-5-8-16(13)26-23(30)20-14(2)15(11-12-17(20)25(3)24(26)31)22(29)21-18(27)9-6-10-19(21)28/h4-5,7-8,11-12,27H,6,9-10H2,1-3H3" 92X InChIKey InChI 1.03 ZGLNNDUJJLHJTE-UHFFFAOYSA-N 92X SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4C" 92X SMILES CACTVS 3.385 "CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4C" 92X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1N2C(=O)c3c(c(ccc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)C" 92X SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1N2C(=O)c3c(c(ccc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)C" # 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 92X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 92X "Create component" 2017-12-07 PDBJ 92X "Initial release" 2019-01-16 RCSB #