data_2VX # _chem_comp.id 2VX _chem_comp.name "N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 F2 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-28 _chem_comp.pdbx_modified_date 2014-04-04 _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 422.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2VX _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 4PP7 _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 2VX N1 N1 N 0 1 N N N 13.518 -26.054 -2.487 -0.814 -1.176 -0.072 N1 2VX 1 2VX C2 C2 C 0 1 Y N N 13.019 -27.317 -2.623 0.403 -0.750 0.474 C2 2VX 2 2VX C3 C3 C 0 1 Y N N 12.666 -27.797 -3.904 1.243 0.077 -0.260 C3 2VX 3 2VX C4 C4 C 0 1 Y N N 12.141 -29.097 -4.066 2.449 0.498 0.285 C4 2VX 4 2VX C5 C5 C 0 1 Y N N 11.958 -29.947 -2.955 2.811 0.092 1.563 C5 2VX 5 2VX C6 C6 C 0 1 Y N N 12.308 -29.479 -1.670 1.973 -0.731 2.293 C6 2VX 6 2VX C7 C7 C 0 1 Y N N 12.829 -28.172 -1.508 0.769 -1.148 1.756 C7 2VX 7 2VX F8 F8 F 0 1 N N N 13.155 -27.742 -0.268 -0.050 -1.946 2.474 F8 2VX 8 2VX F9 F9 F 0 1 N N N 12.832 -27.008 -4.992 0.889 0.470 -1.503 F9 2VX 9 2VX N10 N10 N 0 1 N N N 11.833 -29.486 -5.306 3.299 1.330 -0.452 N10 2VX 10 2VX S11 S11 S 0 1 N N N 11.120 -30.933 -5.905 4.941 1.160 -0.323 S11 2VX 11 2VX C12 C12 C 0 1 N N N 12.467 -31.673 -6.926 5.264 -0.542 -0.860 C12 2VX 12 2VX C13 C13 C 0 1 N N N 14.647 -32.591 -5.973 7.038 -2.261 -1.237 C13 2VX 13 2VX C14 C14 C 0 1 N N N 13.166 -32.858 -6.246 6.766 -0.825 -0.785 C14 2VX 14 2VX C15 C15 C 0 1 Y N N 14.731 -25.725 -1.956 -1.970 -0.414 0.116 C15 2VX 15 2VX C16 C16 C 0 1 Y N N 15.738 -26.711 -1.807 -1.907 0.772 0.847 C16 2VX 16 2VX C17 C17 C 0 1 Y N N 16.998 -26.382 -1.255 -3.023 1.534 1.044 C17 2VX 17 2VX C18 C18 C 0 1 Y N N 17.267 -25.056 -0.844 -4.247 1.128 0.509 C18 2VX 18 2VX C19 C19 C 0 1 Y N N 16.270 -24.062 -0.989 -4.317 -0.072 -0.234 C19 2VX 19 2VX C20 C20 C 0 1 Y N N 15.011 -24.398 -1.542 -3.170 -0.837 -0.431 C20 2VX 20 2VX N21 N21 N 0 1 N N N 18.522 -24.725 -0.293 -5.377 1.860 0.684 N21 2VX 21 2VX C22 C22 C 0 1 N N N 18.760 -23.499 0.081 -6.515 1.483 0.186 C22 2VX 22 2VX N23 N23 N 0 1 N N N 17.851 -22.457 -0.018 -6.674 0.345 -0.540 N23 2VX 23 2VX C24 C24 C 0 1 N N N 16.579 -22.652 -0.545 -5.621 -0.470 -0.784 C24 2VX 24 2VX C25 C25 C 0 1 N N N 18.259 -21.124 0.446 -7.998 -0.003 -1.063 C25 2VX 25 2VX O26 O26 O 0 1 N N N 15.739 -21.759 -0.657 -5.749 -1.492 -1.433 O26 2VX 26 2VX O27 O27 O 0 1 N N N 10.791 -31.794 -4.760 5.465 2.087 -1.264 O27 2VX 27 2VX O28 O28 O 0 1 N N N 10.063 -30.454 -6.801 5.200 1.302 1.067 O28 2VX 28 2VX C29 C29 C 0 1 N N N 12.543 -24.972 -2.666 -0.873 -2.420 -0.845 C29 2VX 29 2VX H1 H1 H 0 1 N N N 11.556 -30.941 -3.086 3.749 0.419 1.987 H1 2VX 30 2VX H2 H2 H 0 1 N N N 12.178 -30.118 -0.809 2.258 -1.045 3.286 H2 2VX 31 2VX H3 H3 H 0 1 N N N 12.704 -29.431 -5.794 2.926 2.006 -1.039 H3 2VX 32 2VX H4 H4 H 0 1 N N N 13.218 -30.895 -7.129 4.731 -1.236 -0.209 H4 2VX 33 2VX H5 H5 H 0 1 N N N 12.034 -32.022 -7.875 4.921 -0.671 -1.887 H5 2VX 34 2VX H6 H6 H 0 1 N N N 15.095 -33.470 -5.487 8.108 -2.462 -1.184 H6 2VX 35 2VX H7 H7 H 0 1 N N N 15.165 -32.394 -6.923 6.504 -2.954 -0.587 H7 2VX 36 2VX H8 H8 H 0 1 N N N 14.746 -31.717 -5.313 6.695 -2.389 -2.264 H8 2VX 37 2VX H9 H9 H 0 1 N N N 12.663 -33.062 -5.289 7.299 -0.132 -1.435 H9 2VX 38 2VX H10 H10 H 0 1 N N N 13.082 -33.739 -6.900 7.108 -0.697 0.242 H10 2VX 39 2VX H11 H11 H 0 1 N N N 15.541 -27.726 -2.119 -0.963 1.091 1.264 H11 2VX 40 2VX H12 H12 H 0 1 N N N 17.755 -27.144 -1.147 -2.959 2.450 1.614 H12 2VX 41 2VX H13 H13 H 0 1 N N N 14.255 -23.635 -1.650 -3.217 -1.753 -1.002 H13 2VX 42 2VX H14 H14 H 0 1 N N N 19.732 -23.280 0.497 -7.380 2.106 0.358 H14 2VX 43 2VX H15 H15 H 0 1 N N N 19.290 -21.167 0.826 -8.717 0.762 -0.771 H15 2VX 44 2VX H16 H16 H 0 1 N N N 18.207 -20.413 -0.391 -7.954 -0.064 -2.151 H16 2VX 45 2VX H17 H17 H 0 1 N N N 17.585 -20.794 1.250 -8.307 -0.966 -0.658 H17 2VX 46 2VX H18 H18 H 0 1 N N N 13.044 -24.001 -2.537 -0.682 -2.203 -1.896 H18 2VX 47 2VX H19 H19 H 0 1 N N N 12.112 -25.030 -3.676 -0.121 -3.115 -0.474 H19 2VX 48 2VX H20 H20 H 0 1 N N N 11.742 -25.073 -1.919 -1.863 -2.865 -0.740 H20 2VX 49 # 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 2VX C12 C14 SING N N 1 2VX C12 S11 SING N N 2 2VX O28 S11 DOUB N N 3 2VX C14 C13 SING N N 4 2VX S11 N10 SING N N 5 2VX S11 O27 DOUB N N 6 2VX N10 C4 SING N N 7 2VX F9 C3 SING N N 8 2VX C4 C3 DOUB Y N 9 2VX C4 C5 SING Y N 10 2VX C3 C2 SING Y N 11 2VX C5 C6 DOUB Y N 12 2VX C29 N1 SING N N 13 2VX C2 N1 SING N N 14 2VX C2 C7 DOUB Y N 15 2VX N1 C15 SING N N 16 2VX C15 C16 DOUB Y N 17 2VX C15 C20 SING Y N 18 2VX C16 C17 SING Y N 19 2VX C6 C7 SING Y N 20 2VX C20 C19 DOUB Y N 21 2VX C7 F8 SING N N 22 2VX C17 C18 DOUB Y N 23 2VX C19 C18 SING Y N 24 2VX C19 C24 SING N N 25 2VX C18 N21 SING N N 26 2VX O26 C24 DOUB N N 27 2VX C24 N23 SING N N 28 2VX N21 C22 DOUB N N 29 2VX N23 C22 SING N N 30 2VX N23 C25 SING N N 31 2VX C5 H1 SING N N 32 2VX C6 H2 SING N N 33 2VX N10 H3 SING N N 34 2VX C12 H4 SING N N 35 2VX C12 H5 SING N N 36 2VX C13 H6 SING N N 37 2VX C13 H7 SING N N 38 2VX C13 H8 SING N N 39 2VX C14 H9 SING N N 40 2VX C14 H10 SING N N 41 2VX C16 H11 SING N N 42 2VX C17 H12 SING N N 43 2VX C20 H13 SING N N 44 2VX C22 H14 SING N N 45 2VX C25 H15 SING N N 46 2VX C25 H16 SING N N 47 2VX C25 H17 SING N N 48 2VX C29 H18 SING N N 49 2VX C29 H19 SING N N 50 2VX C29 H20 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 2VX SMILES ACDLabs 12.01 "O=S(=O)(Nc1ccc(F)c(c1F)N(c2ccc3N=CN(C(=O)c3c2)C)C)CCC" 2VX InChI InChI 1.03 "InChI=1S/C19H20F2N4O3S/c1-4-9-29(27,28)23-16-8-6-14(20)18(17(16)21)25(3)12-5-7-15-13(10-12)19(26)24(2)11-22-15/h5-8,10-11,23H,4,9H2,1-3H3" 2VX InChIKey InChI 1.03 WWMXFNLVPRQJSD-UHFFFAOYSA-N 2VX SMILES_CANONICAL CACTVS 3.385 "CCC[S](=O)(=O)Nc1ccc(F)c(N(C)c2ccc3N=CN(C)C(=O)c3c2)c1F" 2VX SMILES CACTVS 3.385 "CCC[S](=O)(=O)Nc1ccc(F)c(N(C)c2ccc3N=CN(C)C(=O)c3c2)c1F" 2VX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCS(=O)(=O)Nc1ccc(c(c1F)N(C)c2ccc3c(c2)C(=O)N(C=N3)C)F" 2VX SMILES "OpenEye OEToolkits" 1.7.6 "CCCS(=O)(=O)Nc1ccc(c(c1F)N(C)c2ccc3c(c2)C(=O)N(C=N3)C)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 2VX "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide" 2VX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2,4-bis(fluoranyl)-3-[methyl-(3-methyl-4-oxidanylidene-quinazolin-6-yl)amino]phenyl]propane-1-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2VX "Create component" 2014-02-28 RCSB 2VX "Initial release" 2014-04-09 RCSB #