data_DH5 # _chem_comp.id DH5 _chem_comp.name "N-(6-amino-1-(4-bromo-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 H19 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 2016-01-21 _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 479.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DH5 _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 5FU8 _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 DH5 CBB CBB C 0 1 N N N 21.337 29.046 59.280 5.460 0.790 -1.820 CBB DH5 1 DH5 CAY CAY C 0 1 Y N N 20.840 27.895 58.646 4.557 0.581 -0.632 CAY DH5 2 DH5 CAV CAV C 0 1 Y N N 20.500 26.814 59.467 3.559 1.495 -0.353 CAV DH5 3 DH5 CAZ CAZ C 0 1 Y N N 20.666 27.809 57.252 4.724 -0.529 0.176 CAZ DH5 4 DH5 BR1 BR1 BR 0 0 N N N 21.123 29.254 56.055 6.085 -1.784 -0.209 BR1 DH5 5 DH5 CBA CBA C 0 1 Y N N 20.170 26.645 56.702 3.895 -0.721 1.267 CBA DH5 6 DH5 CAX CAX C 0 1 Y N N 19.837 25.574 57.537 2.901 0.197 1.548 CAX DH5 7 DH5 CAW CAW C 0 1 Y N N 20.001 25.624 58.936 2.731 1.303 0.737 CAW DH5 8 DH5 CAT CAT C 0 1 N N N 19.669 24.564 59.811 1.643 2.301 1.041 CAT DH5 9 DH5 NAO NAO N 0 1 N N N 20.513 23.329 59.588 0.414 1.909 0.347 NAO DH5 10 DH5 CAP CAP C 0 1 N N N 21.692 23.080 60.266 -0.489 1.079 0.971 CAP DH5 11 DH5 NAU NAU N 0 1 N N N 22.186 23.935 61.198 -0.243 0.615 2.243 NAU DH5 12 DH5 CAN CAN C 0 1 N N N 20.060 22.436 58.683 0.171 2.368 -0.894 CAN DH5 13 DH5 OAM OAM O 0 1 N N N 18.998 22.639 58.096 0.977 3.105 -1.428 OAM DH5 14 DH5 NAF NAF N 0 1 N N N 20.772 21.255 58.392 -0.950 2.024 -1.554 NAF DH5 15 DH5 CAG CAG C 0 1 N N N 21.983 20.973 59.059 -1.859 1.209 -0.984 CAG DH5 16 DH5 OAA OAA O 0 1 N N N 22.607 19.945 58.797 -2.873 0.902 -1.589 OAA DH5 17 DH5 CAH CAH C 0 1 N N N 22.445 21.900 59.988 -1.635 0.719 0.315 CAH DH5 18 DH5 NAI NAI N 0 1 N N N 23.594 21.594 60.619 -2.579 -0.133 0.933 NAI DH5 19 DH5 CAB CAB C 0 1 N N N 23.497 20.666 61.756 -2.136 -1.372 1.578 CAB DH5 20 DH5 SAJ SAJ S 0 1 N N N 25.090 22.174 60.022 -4.185 0.270 0.930 SAJ DH5 21 DH5 OAQ OAQ O 0 1 N N N 25.015 23.669 59.803 -4.667 0.009 2.241 OAQ DH5 22 DH5 OAC OAC O 0 1 N N N 26.260 21.863 60.944 -4.278 1.543 0.306 OAC DH5 23 DH5 CAK CAK C 0 1 Y N N 25.357 21.460 58.455 -5.006 -0.868 -0.137 CAK DH5 24 DH5 CAR CAR C 0 1 Y N N 24.782 22.037 57.334 -5.514 -2.048 0.371 CAR DH5 25 DH5 CAS CAS C 0 1 Y N N 24.987 21.473 56.074 -6.158 -2.940 -0.466 CAS DH5 26 DH5 CAL CAL C 0 1 Y N N 25.737 20.313 55.942 -6.294 -2.651 -1.811 CAL DH5 27 DH5 CAE CAE C 0 1 Y N N 26.283 19.737 57.080 -5.786 -1.470 -2.319 CAE DH5 28 DH5 CAD CAD C 0 1 Y N N 26.101 20.304 58.332 -5.146 -0.576 -1.481 CAD DH5 29 DH5 HBB1 HBB1 H 0 0 N N N 22.433 28.980 59.354 6.330 1.373 -1.517 HBB1 DH5 30 DH5 HBB2 HBB2 H 0 0 N N N 21.062 29.935 58.694 5.786 -0.177 -2.204 HBB2 DH5 31 DH5 HBB3 HBB3 H 0 0 N N N 20.905 29.124 60.289 4.918 1.326 -2.599 HBB3 DH5 32 DH5 HAV HAV H 0 1 N N N 20.627 26.903 60.536 3.426 2.360 -0.986 HAV DH5 33 DH5 HBA HBA H 0 1 N N N 20.040 26.562 55.633 4.024 -1.588 1.898 HBA DH5 34 DH5 HAX HAX H 0 1 N N N 19.439 24.674 57.093 2.253 0.047 2.400 HAX DH5 35 DH5 HAT1 HAT1 H 0 0 N N N 19.814 24.906 60.847 1.462 2.325 2.116 HAT1 DH5 36 DH5 HAT2 HAT2 H 0 0 N N N 18.613 24.299 59.657 1.952 3.290 0.703 HAT2 DH5 37 DH5 HAU1 HAU1 H 0 0 N N N 23.041 23.570 61.566 0.523 0.945 2.740 HAU1 DH5 38 DH5 HAU2 HAU2 H 0 0 N N N 22.357 24.825 60.776 -0.835 -0.041 2.644 HAU2 DH5 39 DH5 HAF HAF H 0 1 N N N 20.418 20.615 57.710 -1.105 2.365 -2.449 HAF DH5 40 DH5 HAB1 HAB1 H 0 0 N N N 24.498 20.500 62.181 -2.432 -1.363 2.627 HAB1 DH5 41 DH5 HAB2 HAB2 H 0 0 N N N 22.839 21.097 62.525 -2.595 -2.226 1.078 HAB2 DH5 42 DH5 HAB3 HAB3 H 0 0 N N N 23.081 19.708 61.412 -1.051 -1.451 1.507 HAB3 DH5 43 DH5 HAR HAR H 0 1 N N N 24.175 22.924 57.435 -5.408 -2.274 1.422 HAR DH5 44 DH5 HAD HAD H 0 1 N N N 26.539 19.844 59.206 -4.753 0.349 -1.877 HAD DH5 45 DH5 HAS HAS H 0 1 N N N 24.561 21.941 55.199 -6.555 -3.863 -0.069 HAS DH5 46 DH5 HAL HAL H 0 1 N N N 25.893 19.867 54.971 -6.796 -3.349 -2.465 HAL DH5 47 DH5 HAE HAE H 0 1 N N N 26.861 18.829 56.989 -5.892 -1.245 -3.370 HAE DH5 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 DH5 CBB CAY SING N N 1 DH5 CAY CAV SING Y N 2 DH5 CAY CAZ DOUB Y N 3 DH5 CAV CAW DOUB Y N 4 DH5 CAZ BR1 SING N N 5 DH5 CAZ CBA SING Y N 6 DH5 CBA CAX DOUB Y N 7 DH5 CAX CAW SING Y N 8 DH5 CAW CAT SING N N 9 DH5 CAT NAO SING N N 10 DH5 NAO CAP SING N N 11 DH5 NAO CAN SING N N 12 DH5 CAP NAU SING N N 13 DH5 CAP CAH DOUB N N 14 DH5 CAN OAM DOUB N N 15 DH5 CAN NAF SING N N 16 DH5 NAF CAG SING N N 17 DH5 CAG OAA DOUB N N 18 DH5 CAG CAH SING N N 19 DH5 CAH NAI SING N N 20 DH5 NAI CAB SING N N 21 DH5 NAI SAJ SING N N 22 DH5 SAJ OAQ DOUB N N 23 DH5 SAJ OAC DOUB N N 24 DH5 SAJ CAK SING N N 25 DH5 CAK CAR SING Y N 26 DH5 CAK CAD DOUB Y N 27 DH5 CAR CAS DOUB Y N 28 DH5 CAS CAL SING Y N 29 DH5 CAL CAE DOUB Y N 30 DH5 CAE CAD SING Y N 31 DH5 CBB HBB1 SING N N 32 DH5 CBB HBB2 SING N N 33 DH5 CBB HBB3 SING N N 34 DH5 CAV HAV SING N N 35 DH5 CBA HBA SING N N 36 DH5 CAX HAX SING N N 37 DH5 CAT HAT1 SING N N 38 DH5 CAT HAT2 SING N N 39 DH5 NAU HAU1 SING N N 40 DH5 NAU HAU2 SING N N 41 DH5 NAF HAF SING N N 42 DH5 CAB HAB1 SING N N 43 DH5 CAB HAB2 SING N N 44 DH5 CAB HAB3 SING N N 45 DH5 CAR HAR SING N N 46 DH5 CAD HAD SING N N 47 DH5 CAS HAS SING N N 48 DH5 CAL HAL SING N N 49 DH5 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 DH5 InChI InChI 1.03 "InChI=1S/C19H19BrN4O4S/c1-12-10-13(8-9-15(12)20)11-24-17(21)16(18(25)22-19(24)26)23(2)29(27,28)14-6-4-3-5-7-14/h3-10H,11,21H2,1-2H3,(H,22,25,26)" DH5 InChIKey InChI 1.03 LSIKVMZORUTPRB-UHFFFAOYSA-N DH5 SMILES_CANONICAL CACTVS 3.385 "CN(C1=C(N)N(Cc2ccc(Br)c(C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3" DH5 SMILES CACTVS 3.385 "CN(C1=C(N)N(Cc2ccc(Br)c(C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3" DH5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1Br)CN2C(=C(C(=O)NC2=O)N(C)S(=O)(=O)c3ccccc3)N" DH5 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1Br)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 DH5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-azanyl-1-[(4-bromanyl-3-methyl-phenyl)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 DH5 "Create component" 2016-01-21 EBI DH5 "Initial release" 2017-02-22 RCSB #