data_1MB # _chem_comp.id 1MB _chem_comp.name "1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H12 F5 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-26 _chem_comp.pdbx_modified_date 2013-06-07 _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 433.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1MB _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 4JJU _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 1MB C1 C1 C 0 1 Y N N -27.735 49.502 54.724 5.061 0.287 0.008 C1 BI 1 1MB C2 C2 C 0 1 Y N N -28.262 49.792 53.444 5.538 1.446 0.596 C2 BI 2 1MB C3 C3 C 0 1 Y N N -28.317 51.134 53.009 5.016 2.673 0.227 C3 BI 3 1MB C4 C4 C 0 1 Y N N -27.866 52.188 53.832 4.016 2.741 -0.729 C4 BI 4 1MB C5 C5 C 0 1 Y N N -27.346 51.885 55.111 3.540 1.583 -1.314 C5 BI 5 1MB C6 C6 C 0 1 Y N N -27.271 50.537 55.594 4.065 0.357 -0.951 C6 BI 6 1MB C7 C7 C 0 1 N N N -26.696 50.250 56.980 3.548 -0.904 -1.594 C7 BI 7 1MB N8 N8 N 0 1 N N N -24.351 47.337 56.918 2.352 -3.157 1.022 N8 BI 8 1MB C9 C9 C 0 1 N N N -25.317 48.179 57.192 3.103 -2.511 0.174 C9 BI 9 1MB N10 N10 N 0 1 N N N -25.362 49.553 56.972 2.631 -1.581 -0.675 N10 BI 10 1MB C11 C11 C 0 1 Y N N -24.186 50.154 56.384 1.287 -1.259 -0.686 C11 BI 11 1MB C12 C12 C 0 1 Y N N -23.065 49.304 56.046 0.433 -1.928 0.210 C12 BI 12 1MB C13 C13 C 0 1 Y N N -21.880 49.820 55.451 -0.928 -1.632 0.230 C13 BI 13 1MB C14 C14 C 0 1 Y N N -21.786 51.202 55.186 -1.428 -0.678 -0.638 C14 BI 14 1MB C15 C15 C 0 1 Y N N -22.852 52.070 55.504 -0.580 -0.019 -1.524 C15 BI 15 1MB C16 C16 C 0 1 Y N N -24.028 51.549 56.097 0.768 -0.304 -1.550 C16 BI 16 1MB C17 C17 C 0 1 N N N -23.187 47.836 56.334 1.027 -2.934 1.109 C17 BI 17 1MB O18 O18 O 0 1 N N N -22.244 47.073 56.055 0.339 -3.546 1.906 O18 BI 18 1MB F19 F19 F 0 1 N N N -19.464 52.636 52.212 -6.763 0.870 -0.498 F19 BI 19 1MB O20 O20 O 0 1 N N N -20.645 51.663 54.600 -2.755 -0.383 -0.626 O20 BI 20 1MB C21 C21 C 0 1 Y N N -19.877 52.657 55.201 -3.223 0.407 0.373 C21 BI 21 1MB N22 N22 N 0 1 Y N N -19.563 52.554 56.544 -2.405 0.799 1.336 N22 BI 22 1MB C23 C23 C 0 1 Y N N -18.795 53.548 57.108 -2.819 1.568 2.326 C23 BI 23 1MB C24 C24 C 0 1 Y N N -18.321 54.653 56.380 -4.131 1.992 2.391 C24 BI 24 1MB C25 C25 C 0 1 Y N N -18.657 54.740 54.999 -5.021 1.603 1.399 C25 BI 25 1MB C26 C26 C 0 1 Y N N -19.456 53.725 54.372 -4.555 0.802 0.371 C26 BI 26 1MB C27 C27 C 0 1 N N N -19.851 53.753 52.901 -5.483 0.354 -0.728 C27 BI 27 1MB F28 F28 F 0 1 N N N -28.815 51.405 51.802 5.481 3.805 0.800 F28 BI 28 1MB F29 F29 F 0 1 N N N -19.309 54.796 52.193 -5.540 -1.044 -0.748 F29 BI 29 1MB F30 F30 F 0 1 N N N -21.202 53.844 52.703 -5.007 0.819 -1.959 F30 BI 30 1MB F31 F31 F 0 1 N N N -27.693 48.225 55.106 5.570 -0.912 0.367 F31 BI 31 1MB H1 H1 H 0 1 N N N -28.618 48.996 52.807 6.318 1.392 1.341 H1 BI 32 1MB H2 H2 H 0 1 N N N -27.917 53.211 53.490 3.608 3.699 -1.016 H2 BI 33 1MB H3 H3 H 0 1 N N N -26.996 52.690 55.741 2.760 1.637 -2.059 H3 BI 34 1MB H4 H4 H 0 1 N N N -26.580 51.208 57.508 3.020 -0.652 -2.514 H4 BI 35 1MB H5 H5 H 0 1 N N N -27.411 49.616 57.524 4.385 -1.563 -1.824 H5 BI 36 1MB H6 H6 H 0 1 N N N -26.196 47.750 57.650 4.159 -2.734 0.152 H6 BI 37 1MB H7 H7 H 0 1 N N N -21.061 49.160 55.205 -1.587 -2.143 0.916 H7 BI 38 1MB H8 H8 H 0 1 N N N -22.772 53.127 55.296 -0.982 0.724 -2.197 H8 BI 39 1MB H9 H9 H 0 1 N N N -24.833 52.226 56.341 1.419 0.212 -2.240 H9 BI 40 1MB H10 H10 H 0 1 N N N -18.546 53.475 58.156 -2.122 1.868 3.094 H10 BI 41 1MB H11 H11 H 0 1 N N N -17.719 55.414 56.854 -4.461 2.621 3.205 H11 BI 42 1MB H12 H12 H 0 1 N N N -18.307 55.579 54.416 -6.052 1.921 1.427 H12 BI 43 # 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 1MB F28 C3 SING N N 1 1MB F29 C27 SING N N 2 1MB F19 C27 SING N N 3 1MB F30 C27 SING N N 4 1MB C27 C26 SING N N 5 1MB C3 C2 DOUB Y N 6 1MB C3 C4 SING Y N 7 1MB C2 C1 SING Y N 8 1MB C4 C5 DOUB Y N 9 1MB C26 C25 DOUB Y N 10 1MB C26 C21 SING Y N 11 1MB O20 C14 SING N N 12 1MB O20 C21 SING N N 13 1MB C1 F31 SING N N 14 1MB C1 C6 DOUB Y N 15 1MB C25 C24 SING Y N 16 1MB C5 C6 SING Y N 17 1MB C14 C13 DOUB Y N 18 1MB C14 C15 SING Y N 19 1MB C21 N22 DOUB Y N 20 1MB C13 C12 SING Y N 21 1MB C15 C16 DOUB Y N 22 1MB C6 C7 SING N N 23 1MB C12 C17 SING N N 24 1MB C12 C11 DOUB Y N 25 1MB O18 C17 DOUB N N 26 1MB C16 C11 SING Y N 27 1MB C17 N8 SING N N 28 1MB C24 C23 DOUB Y N 29 1MB C11 N10 SING N N 30 1MB N22 C23 SING Y N 31 1MB N8 C9 DOUB N N 32 1MB N10 C7 SING N N 33 1MB N10 C9 SING N N 34 1MB C2 H1 SING N N 35 1MB C4 H2 SING N N 36 1MB C5 H3 SING N N 37 1MB C7 H4 SING N N 38 1MB C7 H5 SING N N 39 1MB C9 H6 SING N N 40 1MB C13 H7 SING N N 41 1MB C15 H8 SING N N 42 1MB C16 H9 SING N N 43 1MB C23 H10 SING N N 44 1MB C24 H11 SING N N 45 1MB C25 H12 SING N N 46 # 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 1MB SMILES ACDLabs 12.01 "FC(F)(F)c4cccnc4Oc3ccc1c(C(=O)N=CN1Cc2ccc(F)cc2F)c3" 1MB InChI InChI 1.03 "InChI=1S/C21H12F5N3O2/c22-13-4-3-12(17(23)8-13)10-29-11-28-19(30)15-9-14(5-6-18(15)29)31-20-16(21(24,25)26)2-1-7-27-20/h1-9,11H,10H2" 1MB InChIKey InChI 1.03 SWXDHFLZCMRYEP-UHFFFAOYSA-N 1MB SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1" 1MB SMILES CACTVS 3.370 "Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1" 1MB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F" 1MB SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F" # 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 1MB "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one" 1MB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(trifluoromethyl)pyridin-2-yl]oxy-quinazolin-4-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 1MB "Create component" 2013-03-26 RCSB 1MB "Initial release" 2013-06-12 RCSB #