data_P3I # _chem_comp.id P3I _chem_comp.name "N-(6-Amino-1-(2-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 2016-01-14 _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 P3I _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 5FTS _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 P3I BR BR BR 0 0 N N N 21.497 27.662 60.300 -5.573 -0.827 0.362 BR P3I 1 P3I CAY CAY C 0 1 Y N N 20.837 27.038 58.599 -4.508 0.731 0.248 CAY P3I 2 P3I CAZ CAZ C 0 1 Y N N 20.940 27.899 57.509 -5.082 1.977 0.431 CAZ P3I 3 P3I CBA CBA C 0 1 Y N N 20.490 27.514 56.255 -4.303 3.115 0.348 CBA P3I 4 P3I CAX CAX C 0 1 Y N N 19.921 26.257 56.089 -2.950 3.010 0.081 CAX P3I 5 P3I CAW CAW C 0 1 Y N N 19.802 25.383 57.166 -2.376 1.766 -0.101 CAW P3I 6 P3I CAV CAV C 0 1 Y N N 20.268 25.760 58.426 -3.154 0.626 -0.012 CAV P3I 7 P3I CAU CAU C 0 1 N N N 20.132 24.869 59.503 -2.526 -0.731 -0.205 CAU P3I 8 P3I NAQ NAQ N 0 1 N N N 20.672 23.504 59.221 -1.129 -0.569 -0.614 NAQ P3I 9 P3I CAR CAR C 0 1 N N N 21.786 23.084 59.871 -0.142 -0.481 0.342 CAR P3I 10 P3I NAS NAS N 0 1 N N N 22.392 23.904 60.747 -0.462 -0.545 1.679 NAS P3I 11 P3I CAP CAP C 0 1 N N N 20.038 22.709 58.344 -0.817 -0.513 -1.922 CAP P3I 12 P3I OAO OAO O 0 1 N N N 19.030 23.130 57.780 -1.701 -0.597 -2.752 OAO P3I 13 P3I NAG NAG N 0 1 N N N 20.538 21.418 58.070 0.458 -0.364 -2.325 NAG P3I 14 P3I CAH CAH C 0 1 N N N 21.703 20.954 58.720 1.456 -0.269 -1.424 CAH P3I 15 P3I OAA OAA O 0 1 N N N 22.133 19.825 58.475 2.609 -0.134 -1.798 OAA P3I 16 P3I CAI CAI C 0 1 N N N 22.331 21.807 59.639 1.160 -0.330 -0.051 CAI P3I 17 P3I NAJ NAJ N 0 1 N N N 23.476 21.388 60.328 2.193 -0.238 0.910 NAJ P3I 18 P3I CAB CAB C 0 1 N N N 23.342 20.307 61.346 2.036 0.640 2.073 CAB P3I 19 P3I SAK SAK S 0 1 N N N 25.020 21.996 59.899 3.581 -1.121 0.722 SAK P3I 20 P3I OAT OAT O 0 1 N N N 24.879 23.516 59.725 3.918 -1.619 2.010 OAT P3I 21 P3I OAC OAC O 0 1 N N N 26.149 21.653 60.869 3.373 -1.960 -0.406 OAC P3I 22 P3I CAL CAL C 0 1 Y N N 25.352 21.167 58.322 4.860 0.005 0.275 CAL P3I 23 P3I CAM CAM C 0 1 Y N N 26.007 19.937 58.324 5.623 0.610 1.256 CAM P3I 24 P3I CAN CAN C 0 1 Y N N 26.248 19.273 57.128 6.626 1.494 0.905 CAN P3I 25 P3I CAF CAF C 0 1 Y N N 25.841 19.823 55.919 6.867 1.773 -0.427 CAF P3I 26 P3I CAE CAE C 0 1 Y N N 25.169 21.045 55.925 6.105 1.167 -1.409 CAE P3I 27 P3I CAD CAD C 0 1 Y N N 24.911 21.718 57.121 5.104 0.280 -1.058 CAD P3I 28 P3I HAZ HAZ H 0 1 N N N 21.376 28.878 57.642 -6.138 2.059 0.639 HAZ P3I 29 P3I HBA HBA H 0 1 N N N 20.581 28.186 55.414 -4.751 4.088 0.491 HBA P3I 30 P3I HAX HAX H 0 1 N N N 19.567 25.955 55.114 -2.342 3.900 0.016 HAX P3I 31 P3I HAW HAW H 0 1 N N N 19.349 24.413 57.026 -1.320 1.684 -0.310 HAW P3I 32 P3I HAU1 HAU1 H 0 0 N N N 20.670 25.284 60.368 -2.569 -1.287 0.732 HAU1 P3I 33 P3I HAU2 HAU2 H 0 0 N N N 19.063 24.777 59.746 -3.070 -1.276 -0.976 HAU2 P3I 34 P3I HAS1 HAS1 H 0 0 N N N 23.191 23.446 61.135 -1.391 -0.536 1.956 HAS1 P3I 35 P3I HAS2 HAS2 H 0 0 N N N 22.681 24.738 60.277 0.242 -0.599 2.344 HAS2 P3I 36 P3I HAG HAG H 0 1 N N N 20.066 20.830 57.413 0.661 -0.326 -3.273 HAG P3I 37 P3I HAB1 HAB1 H 0 0 N N N 24.326 20.098 61.791 2.178 0.062 2.986 HAB1 P3I 38 P3I HAB2 HAB2 H 0 0 N N N 22.644 20.629 62.133 2.776 1.438 2.029 HAB2 P3I 39 P3I HAB3 HAB3 H 0 0 N N N 22.956 19.396 60.865 1.035 1.072 2.069 HAB3 P3I 40 P3I HAM HAM H 0 1 N N N 26.328 19.499 59.258 5.434 0.393 2.297 HAM P3I 41 P3I HAD HAD H 0 1 N N N 24.375 22.656 57.115 4.512 -0.196 -1.825 HAD P3I 42 P3I HAN HAN H 0 1 N N N 26.757 18.320 57.138 7.221 1.968 1.672 HAN P3I 43 P3I HAF HAF H 0 1 N N N 26.042 19.312 54.989 7.650 2.464 -0.701 HAF P3I 44 P3I HAE HAE H 0 1 N N N 24.843 21.477 54.990 6.293 1.385 -2.450 HAE P3I 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 P3I BR CAY SING N N 1 P3I CAY CAZ SING Y N 2 P3I CAY CAV DOUB Y N 3 P3I CAZ CBA DOUB Y N 4 P3I CBA CAX SING Y N 5 P3I CAX CAW DOUB Y N 6 P3I CAW CAV SING Y N 7 P3I CAV CAU SING N N 8 P3I CAU NAQ SING N N 9 P3I NAQ CAR SING N N 10 P3I NAQ CAP SING N N 11 P3I CAR NAS SING N N 12 P3I CAR CAI DOUB N N 13 P3I CAP OAO DOUB N N 14 P3I CAP NAG SING N N 15 P3I NAG CAH SING N N 16 P3I CAH OAA DOUB N N 17 P3I CAH CAI SING N N 18 P3I CAI NAJ SING N N 19 P3I NAJ CAB SING N N 20 P3I NAJ SAK SING N N 21 P3I SAK OAT DOUB N N 22 P3I SAK OAC DOUB N N 23 P3I SAK CAL SING N N 24 P3I CAL CAM SING Y N 25 P3I CAL CAD DOUB Y N 26 P3I CAM CAN DOUB Y N 27 P3I CAN CAF SING Y N 28 P3I CAF CAE DOUB Y N 29 P3I CAE CAD SING Y N 30 P3I CAZ HAZ SING N N 31 P3I CBA HBA SING N N 32 P3I CAX HAX SING N N 33 P3I CAW HAW SING N N 34 P3I CAU HAU1 SING N N 35 P3I CAU HAU2 SING N N 36 P3I NAS HAS1 SING N N 37 P3I NAS HAS2 SING N N 38 P3I NAG HAG SING N N 39 P3I CAB HAB1 SING N N 40 P3I CAB HAB2 SING N N 41 P3I CAB HAB3 SING N N 42 P3I CAM HAM SING N N 43 P3I CAD HAD SING N N 44 P3I CAN HAN SING N N 45 P3I CAF HAF SING N N 46 P3I CAE HAE 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 P3I InChI InChI 1.03 "InChI=1S/C18H17BrN4O4S/c1-22(28(26,27)13-8-3-2-4-9-13)15-16(20)23(18(25)21-17(15)24)11-12-7-5-6-10-14(12)19/h2-10H,11,20H2,1H3,(H,21,24,25)" P3I InChIKey InChI 1.03 WBWGAIAXWOULFV-UHFFFAOYSA-N P3I SMILES_CANONICAL CACTVS 3.385 "CN(C1=C(N)N(Cc2ccccc2Br)C(=O)NC1=O)[S](=O)(=O)c3ccccc3" P3I SMILES CACTVS 3.385 "CN(C1=C(N)N(Cc2ccccc2Br)C(=O)NC1=O)[S](=O)(=O)c3ccccc3" P3I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2Br)N)S(=O)(=O)c3ccccc3" P3I SMILES "OpenEye OEToolkits" 1.7.6 "CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2Br)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 P3I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-azanyl-1-[(2-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 P3I "Create component" 2016-01-14 EBI P3I "Other modification" 2016-02-10 EBI P3I "Initial release" 2017-02-22 RCSB #