data_KDT # _chem_comp.id KDT _chem_comp.name "N-(6-AMINO-1-(4-BROMOBENZYL)-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-N-METHYLBENZENESULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 Br 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 2016-01-18 _chem_comp.pdbx_modified_date 2017-02-17 _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 465.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDT _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 5FTV _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 KDT CAW CAW C 0 1 Y N N 20.136 25.233 57.427 -3.701 -1.529 -0.552 CAW KDT 1 KDT CAX CAX C 0 1 Y N N 20.256 26.272 56.514 -4.702 -0.612 -0.814 CAX KDT 2 KDT CBA CBA C 0 1 Y N N 20.186 27.589 56.916 -4.898 0.460 0.039 CBA KDT 3 KDT BRBB BRBB BR 0 0 N N N 20.349 28.988 55.567 -6.267 1.714 -0.319 BRBB KDT 4 KDT CAZ CAZ C 0 1 Y N N 20.010 27.866 58.270 -4.093 0.613 1.153 CAZ KDT 5 KDT CAY CAY C 0 1 Y N N 19.889 26.809 59.191 -3.093 -0.305 1.415 CAY KDT 6 KDT CAV CAV C 0 1 Y N N 19.958 25.458 58.798 -2.897 -1.376 0.562 CAV KDT 7 KDT CAT CAT C 0 1 N N N 19.784 24.420 59.758 -1.807 -2.376 0.848 CAT KDT 8 KDT NAN NAN N 0 1 N N N 20.599 23.157 59.553 -0.567 -1.947 0.197 NAN KDT 9 KDT CAO CAO C 0 1 N N N 21.789 22.947 60.223 0.315 -1.136 0.873 CAO KDT 10 KDT NAU NAU N 0 1 N N N 22.305 23.851 61.080 0.039 -0.727 2.158 NAU KDT 11 KDT CAM CAM C 0 1 N N N 20.103 22.187 58.729 -0.295 -2.352 -1.058 CAM KDT 12 KDT OAL OAL O 0 1 N N N 19.024 22.343 58.157 -1.084 -3.072 -1.638 OAL KDT 13 KDT NAD NAD N 0 1 N N N 20.801 20.978 58.496 0.836 -1.972 -1.679 NAD KDT 14 KDT CAE CAE C 0 1 N N N 22.034 20.753 59.150 1.726 -1.174 -1.057 CAE KDT 15 KDT OAA OAA O 0 1 N N N 22.657 19.709 58.925 2.749 -0.834 -1.628 OAA KDT 16 KDT CAF CAF C 0 1 N N N 22.528 21.758 60.007 1.471 -0.740 0.256 CAF KDT 17 KDT NAG NAG N 0 1 N N N 23.701 21.511 60.639 2.395 0.093 0.928 NAG KDT 18 KDT CAB CAB C 0 1 N N N 23.678 20.577 61.783 1.928 1.301 1.614 CAB KDT 19 KDT SAH SAH S 0 1 N N N 25.051 22.036 60.039 4.004 -0.297 0.942 SAH KDT 20 KDT OAP OAP O 0 1 N N N 24.981 23.519 59.775 4.457 -0.087 2.272 OAP KDT 21 KDT OAC OAC O 0 1 N N N 26.183 21.680 60.987 4.121 -1.543 0.268 OAC KDT 22 KDT CAI CAI C 0 1 Y N N 25.311 21.370 58.412 4.837 0.890 -0.060 CAI KDT 23 KDT CAJ CAJ C 0 1 Y N N 24.664 21.938 57.313 5.324 2.053 0.506 CAJ KDT 24 KDT CAK CAK C 0 1 Y N N 24.872 21.425 56.027 5.977 2.984 -0.280 CAK KDT 25 KDT CAS CAS C 0 1 Y N N 25.718 20.350 55.835 6.143 2.752 -1.632 CAS KDT 26 KDT CAR CAR C 0 1 Y N N 26.350 19.790 56.939 5.656 1.588 -2.199 CAR KDT 27 KDT CAQ CAQ C 0 1 Y N N 26.149 20.295 58.220 5.007 0.655 -1.412 CAQ KDT 28 KDT HAW HAW H 0 1 N N N 20.181 24.216 57.068 -3.551 -2.368 -1.215 HAW KDT 29 KDT HAX HAX H 0 1 N N N 20.407 26.044 55.469 -5.330 -0.731 -1.684 HAX KDT 30 KDT HAZ HAZ H 0 1 N N N 19.967 28.890 58.612 -4.246 1.449 1.819 HAZ KDT 31 KDT HAY HAY H 0 1 N N N 19.738 27.041 60.235 -2.465 -0.186 2.285 HAY KDT 32 KDT HAT1 HAT1 H 0 0 N N N 20.048 24.830 60.744 -1.648 -2.443 1.924 HAT1 KDT 33 KDT HAT2 HAT2 H 0 0 N N N 18.721 24.135 59.752 -2.101 -3.353 0.462 HAT2 KDT 34 KDT HAU1 HAU1 H 0 0 N N N 23.165 23.504 61.453 -0.734 -1.083 2.624 HAU1 KDT 35 KDT HAU2 HAU2 H 0 0 N N N 22.474 24.710 60.597 0.616 -0.083 2.597 HAU2 KDT 36 KDT HAD HAD H 0 1 N N N 20.426 20.290 57.875 1.012 -2.275 -2.584 HAD KDT 37 KDT HAB1 HAB1 H 0 0 N N N 24.693 20.474 62.193 2.203 1.250 2.667 HAB1 KDT 38 KDT HAB2 HAB2 H 0 0 N N N 23.006 20.967 62.561 2.390 2.178 1.160 HAB2 KDT 39 KDT HAB3 HAB3 H 0 0 N N N 23.317 19.594 61.446 0.844 1.374 1.524 HAB3 KDT 40 KDT HAJ HAJ H 0 1 N N N 24.000 22.777 57.456 5.195 2.234 1.563 HAJ KDT 41 KDT HAQ HAQ H 0 1 N N N 26.650 19.844 59.063 4.630 -0.255 -1.854 HAQ KDT 42 KDT HAK HAK H 0 1 N N N 24.369 21.871 55.182 6.357 3.892 0.163 HAK KDT 43 KDT HAS HAS H 0 1 N N N 25.885 19.952 54.845 6.652 3.479 -2.246 HAS KDT 44 KDT HAR HAR H 0 1 N N N 27.010 18.946 56.800 5.785 1.407 -3.256 HAR KDT 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 KDT CAW CAX SING Y N 1 KDT CAW CAV DOUB Y N 2 KDT CAX CBA DOUB Y N 3 KDT CBA BRBB SING N N 4 KDT CBA CAZ SING Y N 5 KDT CAZ CAY DOUB Y N 6 KDT CAY CAV SING Y N 7 KDT CAV CAT SING N N 8 KDT CAT NAN SING N N 9 KDT NAN CAO SING N N 10 KDT NAN CAM SING N N 11 KDT CAO NAU SING N N 12 KDT CAO CAF DOUB N N 13 KDT CAM OAL DOUB N N 14 KDT CAM NAD SING N N 15 KDT NAD CAE SING N N 16 KDT CAE OAA DOUB N N 17 KDT CAE CAF SING N N 18 KDT CAF NAG SING N N 19 KDT NAG CAB SING N N 20 KDT NAG SAH SING N N 21 KDT SAH OAP DOUB N N 22 KDT SAH OAC DOUB N N 23 KDT SAH CAI SING N N 24 KDT CAI CAJ SING Y N 25 KDT CAI CAQ DOUB Y N 26 KDT CAJ CAK DOUB Y N 27 KDT CAK CAS SING Y N 28 KDT CAS CAR DOUB Y N 29 KDT CAR CAQ SING Y N 30 KDT CAW HAW SING N N 31 KDT CAX HAX SING N N 32 KDT CAZ HAZ SING N N 33 KDT CAY HAY SING N N 34 KDT CAT HAT1 SING N N 35 KDT CAT HAT2 SING N N 36 KDT NAU HAU1 SING N N 37 KDT NAU HAU2 SING N N 38 KDT NAD HAD SING N N 39 KDT CAB HAB1 SING N N 40 KDT CAB HAB2 SING N N 41 KDT CAB HAB3 SING N N 42 KDT CAJ HAJ SING N N 43 KDT CAQ HAQ SING N N 44 KDT CAK HAK SING N N 45 KDT CAS HAS SING N N 46 KDT CAR HAR 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 KDT InChI InChI 1.03 "InChI=1S/C18H17BrN4O4S/c1-22(28(26,27)14-5-3-2-4-6-14)15-16(20)23(18(25)21-17(15)24)11-12-7-9-13(19)10-8-12/h2-10H,11,20H2,1H3,(H,21,24,25)" KDT InChIKey InChI 1.03 RDCMEUYEJBCNFG-UHFFFAOYSA-N KDT SMILES_CANONICAL CACTVS 3.385 "CN(C1=C(N)N(Cc2ccc(Br)cc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3" KDT SMILES CACTVS 3.385 "CN(C1=C(N)N(Cc2ccc(Br)cc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3" KDT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C1=C(N(C(=O)NC1=O)Cc2ccc(cc2)Br)N)S(=O)(=O)c3ccccc3" KDT SMILES "OpenEye OEToolkits" 1.7.6 "CN(C1=C(N(C(=O)NC1=O)Cc2ccc(cc2)Br)N)S(=O)(=O)c3ccccc3" # 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 KDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-azanyl-1-[(4-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-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 KDT "Create component" 2016-01-18 EBI KDT "Initial release" 2017-02-22 RCSB #