data_FKH # _chem_comp.id FKH _chem_comp.name "N-(6-AMINO-1-(3-METHYLBENZYL)-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 "C19 H20 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 2016-01-19 _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 400.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FKH _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 5FU0 _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 FKH CAY CAY C 0 1 N N N 20.191 27.306 55.592 6.543 1.023 -2.039 CAY FKH 1 FKH CAZ CAZ C 0 1 Y N N 20.423 27.187 56.972 5.645 0.037 -1.339 CAZ FKH 2 FKH CAV CAV C 0 1 Y N N 19.976 26.069 57.670 4.884 0.443 -0.258 CAV FKH 3 FKH CBA CBA C 0 1 Y N N 21.097 28.203 57.638 5.577 -1.271 -1.779 CBA FKH 4 FKH CBB CBB C 0 1 Y N N 21.343 28.093 59.008 4.753 -2.175 -1.136 CBB FKH 5 FKH CAX CAX C 0 1 Y N N 20.890 26.961 59.705 3.997 -1.772 -0.052 CAX FKH 6 FKH CAW CAW C 0 1 Y N N 20.211 25.921 59.046 4.060 -0.461 0.385 CAW FKH 7 FKH CAT CAT C 0 1 N N N 19.727 24.790 59.759 3.230 -0.020 1.563 CAT FKH 8 FKH NAO NAO N 0 1 N N N 20.485 23.496 59.494 1.928 0.459 1.092 NAO FKH 9 FKH CAP CAP C 0 1 N N N 21.628 23.161 60.192 0.877 -0.422 0.974 CAP FKH 10 FKH NAU NAU N 0 1 N N N 22.152 23.969 61.149 1.044 -1.750 1.297 NAU FKH 11 FKH CAN CAN C 0 1 N N N 19.984 22.642 58.568 1.765 1.758 0.781 CAN FKH 12 FKH OAM OAM O 0 1 N N N 18.967 22.906 57.942 2.703 2.523 0.896 OAM FKH 13 FKH NAF NAF N 0 1 N N N 20.621 21.435 58.262 0.580 2.224 0.346 NAF FKH 14 FKH CAG CAG C 0 1 N N N 21.793 21.077 58.933 -0.475 1.396 0.211 CAG FKH 15 FKH OAA OAA O 0 1 N N N 22.334 20.007 58.657 -1.545 1.827 -0.185 OAA FKH 16 FKH CAH CAH C 0 1 N N N 22.306 21.949 59.910 -0.335 0.034 0.533 CAH FKH 17 FKH NAI NAI N 0 1 N N N 23.449 21.559 60.566 -1.431 -0.850 0.403 NAI FKH 18 FKH CAB CAB C 0 1 N N N 23.321 20.572 61.637 -1.262 -2.130 -0.289 CAB FKH 19 FKH SAJ SAJ S 0 1 N N N 24.958 22.053 60.034 -2.906 -0.438 1.034 SAJ FKH 20 FKH OAQ OAQ O 0 1 N N N 25.037 23.533 59.802 -3.403 -1.601 1.683 OAQ FKH 21 FKH OAC OAC O 0 1 N N N 26.059 21.591 60.980 -2.726 0.805 1.697 OAC FKH 22 FKH CAK CAK C 0 1 Y N N 25.240 21.310 58.455 -3.985 -0.127 -0.323 CAK FKH 23 FKH CAR CAR C 0 1 Y N N 24.668 21.875 57.324 -4.733 -1.157 -0.863 CAR FKH 24 FKH CAS CAS C 0 1 Y N N 24.889 21.304 56.084 -5.580 -0.912 -1.927 CAS FKH 25 FKH CAL CAL C 0 1 Y N N 25.683 20.172 55.973 -5.679 0.363 -2.453 CAL FKH 26 FKH CAE CAE C 0 1 Y N N 26.239 19.601 57.115 -4.932 1.393 -1.913 CAE FKH 27 FKH CAD CAD C 0 1 Y N N 26.024 20.180 58.356 -4.089 1.149 -0.845 CAD FKH 28 FKH HAY1 HAY1 H 0 0 N N N 19.229 27.813 55.424 7.529 1.012 -1.574 HAY1 FKH 29 FKH HAY2 HAY2 H 0 0 N N N 21.000 27.893 55.134 6.635 0.748 -3.090 HAY2 FKH 30 FKH HAY3 HAY3 H 0 0 N N N 20.162 26.305 55.138 6.116 2.023 -1.962 HAY3 FKH 31 FKH HAV HAV H 0 1 N N N 19.436 25.298 57.141 4.933 1.466 0.084 HAV FKH 32 FKH HBA HBA H 0 1 N N N 21.430 29.076 57.097 6.168 -1.586 -2.626 HBA FKH 33 FKH HBB HBB H 0 1 N N N 21.878 28.873 59.528 4.700 -3.197 -1.481 HBB FKH 34 FKH HAX HAX H 0 1 N N N 21.067 26.888 60.768 3.352 -2.478 0.450 HAX FKH 35 FKH HAT1 HAT1 H 0 0 N N N 19.792 25.010 60.835 3.085 -0.861 2.241 HAT1 FKH 36 FKH HAT2 HAT2 H 0 0 N N N 18.675 24.634 59.479 3.744 0.785 2.088 HAT2 FKH 37 FKH HAU1 HAU1 H 0 0 N N N 22.974 23.546 61.530 1.875 -2.051 1.696 HAU1 FKH 38 FKH HAU2 HAU2 H 0 0 N N N 22.389 24.853 60.746 0.330 -2.384 1.127 HAU2 FKH 39 FKH HAF HAF H 0 1 N N N 20.238 20.829 57.564 0.485 3.164 0.128 HAF FKH 40 FKH HAB1 HAB1 H 0 0 N N N 24.313 20.362 62.063 -1.524 -2.945 0.385 HAB1 FKH 41 FKH HAB2 HAB2 H 0 0 N N N 22.660 20.967 62.423 -1.912 -2.158 -1.164 HAB2 FKH 42 FKH HAB3 HAB3 H 0 0 N N N 22.893 19.644 61.231 -0.224 -2.238 -0.605 HAB3 FKH 43 FKH HAR HAR H 0 1 N N N 24.052 22.758 57.412 -4.655 -2.153 -0.452 HAR FKH 44 FKH HAD HAD H 0 1 N N N 26.468 19.748 59.241 -3.508 1.955 -0.421 HAD FKH 45 FKH HAS HAS H 0 1 N N N 24.443 21.739 55.202 -6.164 -1.717 -2.349 HAS FKH 46 FKH HAL HAL H 0 1 N N N 25.870 19.735 55.003 -6.340 0.554 -3.285 HAL FKH 47 FKH HAE HAE H 0 1 N N N 26.838 18.706 57.034 -5.010 2.389 -2.324 HAE FKH 48 # 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 FKH CAY CAZ SING N N 1 FKH CAZ CAV SING Y N 2 FKH CAZ CBA DOUB Y N 3 FKH CAV CAW DOUB Y N 4 FKH CBA CBB SING Y N 5 FKH CBB CAX DOUB Y N 6 FKH CAX CAW SING Y N 7 FKH CAW CAT SING N N 8 FKH CAT NAO SING N N 9 FKH NAO CAP SING N N 10 FKH NAO CAN SING N N 11 FKH CAP NAU SING N N 12 FKH CAP CAH DOUB N N 13 FKH CAN OAM DOUB N N 14 FKH CAN NAF SING N N 15 FKH NAF CAG SING N N 16 FKH CAG OAA DOUB N N 17 FKH CAG CAH SING N N 18 FKH CAH NAI SING N N 19 FKH NAI CAB SING N N 20 FKH NAI SAJ SING N N 21 FKH SAJ OAQ DOUB N N 22 FKH SAJ OAC DOUB N N 23 FKH SAJ CAK SING N N 24 FKH CAK CAR SING Y N 25 FKH CAK CAD DOUB Y N 26 FKH CAR CAS DOUB Y N 27 FKH CAS CAL SING Y N 28 FKH CAL CAE DOUB Y N 29 FKH CAE CAD SING Y N 30 FKH CAY HAY1 SING N N 31 FKH CAY HAY2 SING N N 32 FKH CAY HAY3 SING N N 33 FKH CAV HAV SING N N 34 FKH CBA HBA SING N N 35 FKH CBB HBB SING N N 36 FKH CAX HAX SING N N 37 FKH CAT HAT1 SING N N 38 FKH CAT HAT2 SING N N 39 FKH NAU HAU1 SING N N 40 FKH NAU HAU2 SING N N 41 FKH NAF HAF SING N N 42 FKH CAB HAB1 SING N N 43 FKH CAB HAB2 SING N N 44 FKH CAB HAB3 SING N N 45 FKH CAR HAR SING N N 46 FKH CAD HAD SING N N 47 FKH CAS HAS SING N N 48 FKH CAL HAL SING N N 49 FKH CAE HAE SING N N 50 # 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 FKH InChI InChI 1.03 "InChI=1S/C19H20N4O4S/c1-13-7-6-8-14(11-13)12-23-17(20)16(18(24)21-19(23)25)22(2)28(26,27)15-9-4-3-5-10-15/h3-11H,12,20H2,1-2H3,(H,21,24,25)" FKH InChIKey InChI 1.03 RDABNCDTRJGKTF-UHFFFAOYSA-N FKH SMILES_CANONICAL CACTVS 3.385 "CN(C1=C(N)N(Cc2cccc(C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3" FKH SMILES CACTVS 3.385 "CN(C1=C(N)N(Cc2cccc(C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3" FKH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)CN2C(=C(C(=O)NC2=O)N(C)S(=O)(=O)c3ccccc3)N" FKH SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)CN2C(=C(C(=O)NC2=O)N(C)S(=O)(=O)c3ccccc3)N" # 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 FKH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-azanyl-1-[(3-methylphenyl)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 FKH "Create component" 2016-01-19 EBI FKH "Initial release" 2017-02-22 RCSB #