data_JWT # _chem_comp.id JWT _chem_comp.name "N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 F N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-31 _chem_comp.pdbx_modified_date 2014-09-05 _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 404.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JWT _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 4B4M _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 JWT CAY CAY C 0 1 Y N N 19.764 25.313 57.341 -5.318 0.492 0.945 CAY JWT 1 JWT CAZ CAZ C 0 1 Y N N 20.075 26.347 56.456 -5.964 -0.105 2.011 CAZ JWT 2 JWT CBA CBA C 0 1 Y N N 20.703 27.501 56.924 -5.908 -1.477 2.173 CBA JWT 3 JWT CAX CAX C 0 1 Y N N 21.019 27.628 58.282 -5.204 -2.251 1.270 CAX JWT 4 JWT CAW CAW C 0 1 Y N N 20.698 26.592 59.167 -4.558 -1.654 0.204 CAW JWT 5 JWT CAV CAV C 0 1 Y N N 20.076 25.424 58.700 -4.615 -0.282 0.041 CAV JWT 6 JWT CAU CAU C 0 1 N N N 19.753 24.407 59.605 -3.915 0.368 -1.124 CAU JWT 7 JWT NAN NAN N 0 1 N N N 20.492 23.127 59.379 -2.548 0.722 -0.737 NAN JWT 8 JWT CAO CAO C 0 1 N N N 21.656 22.871 60.048 -1.528 -0.183 -0.925 CAO JWT 9 JWT NAP NAP N 0 1 N N N 22.189 23.748 60.917 -1.786 -1.418 -1.474 NAP JWT 10 JWT CAM CAM C 0 1 N N N 19.974 22.218 58.526 -2.295 1.932 -0.205 CAM JWT 11 JWT OAL OAL O 0 1 N N N 18.912 22.465 57.950 -3.207 2.720 -0.051 OAL JWT 12 JWT NAD NAD N 0 1 N N N 20.634 20.987 58.285 -1.048 2.283 0.160 NAD JWT 13 JWT CAE CAE C 0 1 N N N 21.847 20.701 58.948 -0.020 1.427 -0.001 CAE JWT 14 JWT OAA OAA O 0 1 N N N 22.429 19.632 58.734 1.107 1.753 0.332 OAA JWT 15 JWT CAF CAF C 0 1 N N N 22.361 21.673 59.825 -0.253 0.157 -0.560 CAF JWT 16 JWT NAG NAG N 0 1 N N N 23.491 21.394 60.509 0.813 -0.754 -0.742 NAG JWT 17 JWT CAB CAB C 0 1 N N N 23.346 20.478 61.663 0.680 -2.138 -0.282 CAB JWT 18 JWT SAH SAH S 0 1 N N N 25.009 21.874 60.010 2.212 -0.255 -1.475 SAH JWT 19 JWT OAC OAC O 0 1 N N N 25.164 23.355 59.779 2.582 -1.288 -2.378 OAC JWT 20 JWT OAQ OAQ O 0 1 N N N 26.015 21.396 61.052 1.996 1.090 -1.879 OAQ JWT 21 JWT CAI CAI C 0 1 Y N N 25.337 21.042 58.495 3.462 -0.207 -0.235 CAI JWT 22 JWT CAJ CAJ C 0 1 Y N N 25.877 19.765 58.519 4.233 -1.328 0.013 CAJ JWT 23 JWT CAK CAK C 0 1 Y N N 26.122 19.122 57.317 5.214 -1.291 0.985 CAK JWT 24 JWT CAT CAT C 0 1 Y N N 25.837 19.748 56.102 5.425 -0.131 1.712 CAT JWT 25 JWT CAS CAS C 0 1 Y N N 25.290 21.020 56.080 4.653 0.990 1.463 CAS JWT 26 JWT CAR CAR C 0 1 Y N N 25.033 21.663 57.286 3.675 0.953 0.486 CAR JWT 27 JWT FAM FAM F 0 1 N N N 26.084 19.153 54.996 6.384 -0.094 2.663 FAM JWT 28 JWT HAW HAW H 0 1 N N N 20.931 26.692 60.217 -4.008 -2.259 -0.502 HAW JWT 29 JWT HAX HAX H 0 1 N N N 21.508 28.520 58.645 -5.160 -3.323 1.396 HAX JWT 30 JWT HBA HBA H 0 1 N N N 20.946 28.298 56.237 -6.412 -1.944 3.006 HBA JWT 31 JWT HAZ HAZ H 0 1 N N N 19.829 26.253 55.409 -6.514 0.499 2.717 HAZ JWT 32 JWT HAY HAY H 0 1 N N N 19.279 24.421 56.974 -5.366 1.563 0.816 HAY JWT 33 JWT HAU1 HAU1 H 0 0 N N N 19.983 24.763 60.620 -3.887 -0.326 -1.964 HAU1 JWT 34 JWT HAU2 HAU2 H 0 0 N N N 18.675 24.202 59.523 -4.455 1.269 -1.415 HAU2 JWT 35 JWT HAP1 HAP1 H 0 0 N N N 23.035 23.371 61.295 -2.683 -1.637 -1.774 HAP1 JWT 36 JWT HAP2 HAP2 H 0 0 N N N 22.389 24.606 60.444 -1.073 -2.069 -1.562 HAP2 JWT 37 JWT HAD HAD H 0 1 N N N 20.242 20.324 57.648 -0.888 3.160 0.542 HAD JWT 38 JWT HAB1 HAB1 H 0 0 N N N 24.327 20.327 62.138 0.866 -2.817 -1.115 HAB1 JWT 39 JWT HAB2 HAB2 H 0 0 N N N 22.649 20.916 62.393 1.404 -2.329 0.510 HAB2 JWT 40 JWT HAB3 HAB3 H 0 0 N N N 22.954 19.511 61.316 -0.328 -2.299 0.100 HAB3 JWT 41 JWT HAJ HAJ H 0 1 N N N 26.102 19.281 59.458 4.068 -2.232 -0.554 HAJ JWT 42 JWT HAR HAR H 0 1 N N N 24.595 22.650 57.285 3.075 1.829 0.289 HAR JWT 43 JWT HAK HAK H 0 1 N N N 26.538 18.125 57.320 5.817 -2.167 1.178 HAK JWT 44 JWT HAS HAS H 0 1 N N N 25.067 21.505 55.141 4.816 1.895 2.029 HAS JWT 45 # 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 JWT CAW CAX DOUB Y N 1 JWT CAW CAV SING Y N 2 JWT CAX CBA SING Y N 3 JWT CBA CAZ DOUB Y N 4 JWT CAZ CAY SING Y N 5 JWT CAY CAV DOUB Y N 6 JWT CAV CAU SING N N 7 JWT CAU NAN SING N N 8 JWT NAN CAO SING N N 9 JWT NAN CAM SING N N 10 JWT CAO NAP SING N N 11 JWT CAO CAF DOUB N N 12 JWT CAM OAL DOUB N N 13 JWT CAM NAD SING N N 14 JWT NAD CAE SING N N 15 JWT CAE OAA DOUB N N 16 JWT CAE CAF SING N N 17 JWT CAF NAG SING N N 18 JWT NAG CAB SING N N 19 JWT NAG SAH SING N N 20 JWT SAH OAQ DOUB N N 21 JWT SAH OAC DOUB N N 22 JWT SAH CAI SING N N 23 JWT CAI CAJ SING Y N 24 JWT CAI CAR DOUB Y N 25 JWT CAJ CAK DOUB Y N 26 JWT CAK CAT SING Y N 27 JWT CAT CAS DOUB Y N 28 JWT CAT FAM SING N N 29 JWT CAS CAR SING Y N 30 JWT CAW HAW SING N N 31 JWT CAX HAX SING N N 32 JWT CBA HBA SING N N 33 JWT CAZ HAZ SING N N 34 JWT CAY HAY SING N N 35 JWT CAU HAU1 SING N N 36 JWT CAU HAU2 SING N N 37 JWT NAP HAP1 SING N N 38 JWT NAP HAP2 SING N N 39 JWT NAD HAD SING N N 40 JWT CAB HAB1 SING N N 41 JWT CAB HAB2 SING N N 42 JWT CAB HAB3 SING N N 43 JWT CAJ HAJ SING N N 44 JWT CAR HAR SING N N 45 JWT CAK HAK SING N N 46 JWT CAS HAS SING N N 47 # 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 JWT SMILES ACDLabs 12.01 "Fc1ccc(cc1)S(=O)(=O)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C" JWT InChI InChI 1.03 "InChI=1S/C18H17FN4O4S/c1-22(28(26,27)14-9-7-13(19)8-10-14)15-16(20)23(18(25)21-17(15)24)11-12-5-3-2-4-6-12/h2-10H,11,20H2,1H3,(H,21,24,25)" JWT InChIKey InChI 1.03 NBJLHGBRFRTIKT-UHFFFAOYSA-N JWT SMILES_CANONICAL CACTVS 3.385 "CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccc(F)cc3" JWT SMILES CACTVS 3.385 "CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccc(F)cc3" JWT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccc(cc3)F" JWT SMILES "OpenEye OEToolkits" 1.9.2 "CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccc(cc3)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 JWT "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide" JWT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-4-fluoranyl-N-methyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JWT "Create component" 2012-07-31 EBI JWT "Initial release" 2012-10-26 RCSB JWT "Modify descriptor" 2014-09-05 RCSB #