data_NVW # _chem_comp.id NVW _chem_comp.name "N-tert-butyl-2-{4-[(5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 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 2013-01-30 _chem_comp.pdbx_modified_date 2013-05-24 _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 464.580 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVW _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 3W5E _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 NVW N1 N1 N 0 1 Y N N 28.018 19.234 -17.297 -3.333 1.830 -0.083 N1 NVW 1 NVW C1 C1 C 0 1 Y N N 25.577 18.402 -16.363 -2.071 -0.536 0.059 C1 NVW 2 NVW N2 N2 N 0 1 Y N N 25.700 18.890 -17.602 -1.386 0.599 0.124 N2 NVW 3 NVW C2 C2 C 0 1 Y N N 26.899 19.295 -18.030 -2.020 1.761 0.049 C2 NVW 4 NVW C3 C3 C 0 1 Y N N 26.947 19.855 -19.396 -1.234 3.017 0.113 C3 NVW 5 NVW N3 N3 N 0 1 N N N 24.295 17.992 -15.927 -1.415 -1.755 0.137 N3 NVW 6 NVW C4 C4 C 0 1 Y N N 28.122 19.963 -20.122 0.152 2.969 0.252 C4 NVW 7 NVW C5 C5 C 0 1 Y N N 28.163 20.462 -21.414 0.878 4.141 0.312 C5 NVW 8 NVW C6 C6 C 0 1 Y N N 27.017 20.891 -22.042 0.233 5.363 0.234 C6 NVW 9 NVW C7 C7 C 0 1 Y N N 25.836 20.799 -21.335 -1.143 5.416 0.097 C7 NVW 10 NVW C8 C8 C 0 1 Y N N 25.800 20.290 -20.049 -1.878 4.251 0.030 C8 NVW 11 NVW C9 C9 C 0 1 Y N N 27.905 18.740 -16.059 -4.089 0.730 -0.146 C9 NVW 12 NVW C10 C10 C 0 1 Y N N 26.697 18.321 -15.557 -3.462 -0.489 -0.089 C10 NVW 13 NVW S1 S1 S 0 1 N N N 26.641 17.693 -13.897 -4.352 -2.006 -0.214 S1 NVW 14 NVW C11 C11 C 0 1 N N N 28.236 16.966 -13.731 -6.087 -1.501 -0.013 C11 NVW 15 NVW C12 C12 C 0 1 N N N 29.248 18.075 -13.926 -6.297 -0.252 -0.882 C12 NVW 16 NVW C13 C13 C 0 1 N N N 29.198 18.703 -15.304 -5.571 0.924 -0.251 C13 NVW 17 NVW O1 O1 O 0 1 N N N 26.715 18.838 -13.015 -4.107 -2.451 -1.541 O1 NVW 18 NVW O2 O2 O 0 1 N N N 25.617 16.690 -13.835 -3.918 -2.764 0.907 O2 NVW 19 NVW C14 C14 C 0 1 Y N N 23.259 17.640 -16.831 -0.044 -1.796 0.407 C14 NVW 20 NVW C15 C15 C 0 1 Y N N 22.756 18.519 -17.772 0.519 -0.883 1.290 C15 NVW 21 NVW C16 C16 C 0 1 Y N N 21.694 15.989 -17.647 2.112 -2.789 0.066 C16 NVW 22 NVW C17 C17 C 0 1 Y N N 22.702 16.382 -16.785 0.757 -2.752 -0.203 C17 NVW 23 NVW C18 C18 C 0 1 Y N N 21.200 16.861 -18.590 2.668 -1.883 0.949 C18 NVW 24 NVW C19 C19 C 0 1 Y N N 21.748 18.136 -18.635 1.873 -0.929 1.558 C19 NVW 25 NVW C20 C20 C 0 1 N N N 20.115 16.421 -19.527 4.146 -1.927 1.240 C20 NVW 26 NVW C21 C21 C 0 1 N N N 20.297 17.007 -20.918 4.877 -1.042 0.264 C21 NVW 27 NVW N4 N4 N 0 1 N N N 21.277 16.354 -21.660 6.218 -0.924 0.334 N4 NVW 28 NVW O3 O3 O 0 1 N N N 19.634 17.971 -21.298 4.259 -0.435 -0.585 O3 NVW 29 NVW C22 C22 C 0 1 N N N 21.792 16.714 -22.989 6.928 -0.064 -0.616 C22 NVW 30 NVW C23 C23 C 0 1 N N N 22.600 17.989 -23.016 6.424 1.373 -0.478 C23 NVW 31 NVW C24 C24 C 0 1 N N N 22.740 15.633 -23.435 8.429 -0.109 -0.320 C24 NVW 32 NVW C25 C25 C 0 1 N N N 20.700 16.812 -24.032 6.675 -0.559 -2.041 C25 NVW 33 NVW H1 H1 H 0 1 N N N 24.112 17.949 -14.945 -1.908 -2.580 0.005 H1 NVW 34 NVW H2 H2 H 0 1 N N N 29.045 19.645 -19.661 0.657 2.017 0.313 H2 NVW 35 NVW H3 H3 H 0 1 N N N 29.108 20.515 -21.935 1.952 4.105 0.420 H3 NVW 36 NVW H4 H4 H 0 1 N N N 27.041 21.284 -23.048 0.805 6.277 0.282 H4 NVW 37 NVW H5 H5 H 0 1 N N N 24.918 21.132 -21.796 -1.641 6.372 0.037 H5 NVW 38 NVW H6 H6 H 0 1 N N N 24.851 20.229 -19.537 -2.952 4.294 -0.077 H6 NVW 39 NVW H7 H7 H 0 1 N N N 28.378 16.186 -14.494 -6.748 -2.301 -0.347 H7 NVW 40 NVW H8 H8 H 0 1 N N N 28.348 16.524 -12.730 -6.287 -1.266 1.032 H8 NVW 41 NVW H9 H9 H 0 1 N N N 30.254 17.660 -13.769 -5.900 -0.432 -1.881 H9 NVW 42 NVW H10 H10 H 0 1 N N N 29.054 18.859 -13.179 -7.362 -0.030 -0.948 H10 NVW 43 NVW H11 H11 H 0 1 N N N 29.917 18.154 -15.930 -5.973 1.086 0.749 H11 NVW 44 NVW H12 H12 H 0 1 N N N 29.531 19.745 -15.191 -5.764 1.815 -0.850 H12 NVW 45 NVW H13 H13 H 0 1 N N N 23.157 19.520 -17.833 -0.101 -0.138 1.765 H13 NVW 46 NVW H14 H14 H 0 1 N N N 21.291 14.989 -17.579 2.735 -3.533 -0.408 H14 NVW 47 NVW H15 H15 H 0 1 N N N 23.064 15.678 -16.051 0.322 -3.466 -0.887 H15 NVW 48 NVW H16 H16 H 0 1 N N N 21.378 18.844 -19.361 2.311 -0.222 2.247 H16 NVW 49 NVW H17 H17 H 0 1 N N N 19.144 16.749 -19.127 4.327 -1.574 2.256 H17 NVW 50 NVW H18 H18 H 0 1 N N N 20.130 15.323 -19.598 4.505 -2.951 1.142 H18 NVW 51 NVW H19 H19 H 0 1 N N N 21.679 15.542 -21.238 6.712 -1.410 1.013 H19 NVW 52 NVW H20 H20 H 0 1 N N N 23.399 17.933 -22.262 6.605 1.726 0.538 H20 NVW 53 NVW H21 H21 H 0 1 N N N 23.045 18.120 -24.013 6.953 2.013 -1.184 H21 NVW 54 NVW H22 H22 H 0 1 N N N 21.944 18.843 -22.792 5.355 1.405 -0.688 H22 NVW 55 NVW H23 H23 H 0 1 N N N 23.552 15.530 -22.700 8.788 -1.133 -0.418 H23 NVW 56 NVW H24 H24 H 0 1 N N N 22.197 14.680 -23.517 8.958 0.531 -1.026 H24 NVW 57 NVW H25 H25 H 0 1 N N N 23.164 15.899 -24.415 8.610 0.243 0.695 H25 NVW 58 NVW H26 H26 H 0 1 N N N 19.984 17.595 -23.741 5.606 -0.527 -2.252 H26 NVW 59 NVW H27 H27 H 0 1 N N N 21.145 17.065 -25.006 7.203 0.081 -2.747 H27 NVW 60 NVW H28 H28 H 0 1 N N N 20.178 15.847 -24.108 7.034 -1.584 -2.139 H28 NVW 61 # 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 NVW C25 C22 SING N N 1 NVW C24 C22 SING N N 2 NVW C23 C22 SING N N 3 NVW C22 N4 SING N N 4 NVW C6 C5 DOUB Y N 5 NVW C6 C7 SING Y N 6 NVW N4 C21 SING N N 7 NVW C5 C4 SING Y N 8 NVW C7 C8 DOUB Y N 9 NVW O3 C21 DOUB N N 10 NVW C21 C20 SING N N 11 NVW C4 C3 DOUB Y N 12 NVW C8 C3 SING Y N 13 NVW C20 C18 SING N N 14 NVW C3 C2 SING N N 15 NVW C19 C18 DOUB Y N 16 NVW C19 C15 SING Y N 17 NVW C18 C16 SING Y N 18 NVW C2 N2 DOUB Y N 19 NVW C2 N1 SING Y N 20 NVW C15 C14 DOUB Y N 21 NVW C16 C17 DOUB Y N 22 NVW N2 C1 SING Y N 23 NVW N1 C9 DOUB Y N 24 NVW C14 C17 SING Y N 25 NVW C14 N3 SING N N 26 NVW C1 N3 SING N N 27 NVW C1 C10 DOUB Y N 28 NVW C9 C10 SING Y N 29 NVW C9 C13 SING N N 30 NVW C10 S1 SING N N 31 NVW C13 C12 SING N N 32 NVW C12 C11 SING N N 33 NVW S1 O2 DOUB N N 34 NVW S1 C11 SING N N 35 NVW S1 O1 DOUB N N 36 NVW N3 H1 SING N N 37 NVW C4 H2 SING N N 38 NVW C5 H3 SING N N 39 NVW C6 H4 SING N N 40 NVW C7 H5 SING N N 41 NVW C8 H6 SING N N 42 NVW C11 H7 SING N N 43 NVW C11 H8 SING N N 44 NVW C12 H9 SING N N 45 NVW C12 H10 SING N N 46 NVW C13 H11 SING N N 47 NVW C13 H12 SING N N 48 NVW C15 H13 SING N N 49 NVW C16 H14 SING N N 50 NVW C17 H15 SING N N 51 NVW C19 H16 SING N N 52 NVW C20 H17 SING N N 53 NVW C20 H18 SING N N 54 NVW N4 H19 SING N N 55 NVW C23 H20 SING N N 56 NVW C23 H21 SING N N 57 NVW C23 H22 SING N N 58 NVW C24 H23 SING N N 59 NVW C24 H24 SING N N 60 NVW C24 H25 SING N N 61 NVW C25 H26 SING N N 62 NVW C25 H27 SING N N 63 NVW C25 H28 SING N N 64 # 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 NVW SMILES ACDLabs 12.01 "O=C(NC(C)(C)C)Cc1ccc(cc1)Nc2nc(nc3c2S(=O)(=O)CCC3)c4ccccc4" NVW InChI InChI 1.03 "InChI=1S/C25H28N4O3S/c1-25(2,3)29-21(30)16-17-11-13-19(14-12-17)26-24-22-20(10-7-15-33(22,31)32)27-23(28-24)18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,29,30)(H,26,27,28)" NVW InChIKey InChI 1.03 IHIZFBWFXODXJS-UHFFFAOYSA-N NVW SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)NC(=O)Cc1ccc(Nc2nc(nc3CCC[S](=O)(=O)c23)c4ccccc4)cc1" NVW SMILES CACTVS 3.370 "CC(C)(C)NC(=O)Cc1ccc(Nc2nc(nc3CCC[S](=O)(=O)c23)c4ccccc4)cc1" NVW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)NC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4ccccc4)CCCS3(=O)=O" NVW SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)NC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4ccccc4)CCCS3(=O)=O" # 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 NVW "SYSTEMATIC NAME" ACDLabs 12.01 "N-tert-butyl-2-{4-[(5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl}acetamide" NVW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-[[5,5-bis(oxidanylidene)-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-tert-butyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NVW "Create component" 2013-01-30 PDBJ NVW "Initial release" 2013-05-29 RCSB #