data_P02 # _chem_comp.id P02 _chem_comp.name ;N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 F N6 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-11 _chem_comp.pdbx_modified_date 2015-10-23 _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 464.580 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P02 _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 4K16 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 P02 C1 C1 C 0 1 N N N -5.279 -3.629 -16.596 5.720 0.401 -2.464 C1 P02 1 P02 C5 C5 C 0 1 N N N -5.623 -1.897 -18.668 4.866 2.549 -0.148 C5 P02 2 P02 C9 C9 C 0 1 N N N -4.708 -4.059 -17.933 4.370 0.691 -1.804 C9 P02 3 P02 O12 O12 O 0 1 N N N -5.333 -4.893 -21.100 4.786 -1.227 0.252 O12 P02 4 P02 O13 O13 O 0 1 N N N -4.946 -2.452 -21.473 5.274 0.603 1.883 O13 P02 5 P02 N14 N14 N 0 1 N N N -5.402 -3.324 -19.043 4.586 1.138 -0.426 N14 P02 6 P02 S15 S15 S 0 1 N N N -4.786 -3.632 -20.643 4.514 0.048 0.819 S15 P02 7 P02 N16 N16 N 0 1 N N N 6.538 -1.538 -19.161 -0.703 -4.606 0.122 N16 P02 8 P02 C19 C19 C 0 1 Y N N 5.156 -1.621 -19.164 -1.876 -3.872 0.100 C19 P02 9 P02 N20 N20 N 0 1 Y N N 4.539 -2.171 -20.240 -1.809 -2.551 0.043 N20 P02 10 P02 C21 C21 C 0 1 Y N N 3.183 -2.231 -20.220 -2.921 -1.815 0.021 C21 P02 11 P02 C22 C22 C 0 1 Y N N 2.553 -2.844 -21.392 -2.846 -0.345 -0.043 C22 P02 12 P02 C23 C23 C 0 1 Y N N 1.248 -2.889 -21.866 -1.702 0.403 -0.190 C23 P02 13 P02 C24 C24 C 0 1 Y N N 0.034 -2.321 -21.340 -0.351 -0.194 -0.306 C24 P02 14 P02 C25 C25 C 0 1 Y N N -0.218 -0.950 -21.218 -0.086 -1.139 -1.298 C25 P02 15 P02 C27 C27 C 0 1 Y N N -1.456 -0.528 -20.725 1.173 -1.693 -1.405 C27 P02 16 P02 C29 C29 C 0 1 Y N N -2.436 -1.459 -20.373 2.177 -1.316 -0.532 C29 P02 17 P02 C31 C31 C 0 1 Y N N -2.183 -2.825 -20.524 1.924 -0.376 0.460 C31 P02 18 P02 N32 N32 N 0 1 N N N -3.132 -3.856 -20.183 2.943 0.002 1.340 N32 P02 19 P02 C34 C34 C 0 1 Y N N -0.954 -3.237 -21.006 0.662 0.191 0.572 C34 P02 20 P02 F35 F35 F 0 1 N N N -0.717 -4.550 -21.140 0.415 1.110 1.532 F35 P02 21 P02 N36 N36 N 0 1 Y N N 1.036 -3.598 -23.023 -1.923 1.705 -0.216 N36 P02 22 P02 C37 C37 C 0 1 Y N N 2.148 -4.104 -23.475 -3.145 2.102 -0.106 C37 P02 23 P02 C38 C38 C 0 1 N N N 2.181 -4.942 -24.745 -3.579 3.545 -0.117 C38 P02 24 P02 C39 C39 C 0 1 N N N 2.775 -4.167 -25.937 -5.100 3.620 0.037 C39 P02 25 P02 C43 C43 C 0 1 N N N 0.727 -5.330 -25.099 -2.911 4.287 1.042 C43 P02 26 P02 C47 C47 C 0 1 N N N 2.955 -6.246 -24.484 -3.168 4.191 -1.441 C47 P02 27 P02 S51 S51 S 0 1 Y N N 3.526 -3.751 -22.496 -4.206 0.771 0.047 S51 P02 28 P02 C52 C52 C 0 1 Y N N 2.439 -1.775 -19.150 -4.164 -2.464 0.058 C52 P02 29 P02 C54 C54 C 0 1 Y N N 3.153 -1.235 -18.107 -4.183 -3.844 0.118 C54 P02 30 P02 N56 N56 N 0 1 Y N N 4.498 -1.145 -18.086 -3.038 -4.509 0.131 N56 P02 31 P02 H1 H1 H 0 1 N N N -4.767 -4.170 -15.787 5.559 0.069 -3.490 H1 P02 32 P02 H2 H2 H 0 1 N N N -5.130 -2.547 -16.465 6.325 1.308 -2.467 H2 P02 33 P02 H3 H3 H 0 1 N N N -6.355 -3.857 -16.566 6.237 -0.380 -1.906 H3 P02 34 P02 H4 H4 H 0 1 N N N -6.011 -1.843 -17.640 3.929 3.079 0.020 H4 P02 35 P02 H5 H5 H 0 1 N N N -4.671 -1.350 -18.730 5.492 2.627 0.740 H5 P02 36 P02 H6 H6 H 0 1 N N N -6.351 -1.445 -19.358 5.385 2.990 -0.999 H6 P02 37 P02 H7 H7 H 0 1 N N N -4.857 -5.141 -18.063 3.853 1.471 -2.362 H7 P02 38 P02 H8 H8 H 0 1 N N N -3.632 -3.831 -17.961 3.765 -0.216 -1.802 H8 P02 39 P02 H9 H9 H 0 1 N N N 6.897 -1.923 -20.011 -0.737 -5.575 0.085 H9 P02 40 P02 H10 H10 H 0 1 N N N 6.814 -0.580 -19.086 0.152 -4.153 0.174 H10 P02 41 P02 H11 H11 H 0 1 N N N 0.534 -0.228 -21.501 -0.867 -1.436 -1.982 H11 P02 42 P02 H12 H12 H 0 1 N N N -1.657 0.528 -20.615 1.375 -2.424 -2.174 H12 P02 43 P02 H13 H13 H 0 1 N N N -3.387 -1.124 -19.985 3.160 -1.754 -0.620 H13 P02 44 P02 H14 H14 H 0 1 N N N -3.112 -3.960 -19.189 2.729 0.238 2.257 H14 P02 45 P02 H15 H15 H 0 1 N N N 3.812 -3.879 -25.708 -5.575 3.091 -0.789 H15 P02 46 P02 H16 H16 H 0 1 N N N 2.761 -4.805 -26.833 -5.393 3.160 0.980 H16 P02 47 P02 H17 H17 H 0 1 N N N 2.176 -3.263 -26.121 -5.414 4.664 0.029 H17 P02 48 P02 H18 H18 H 0 1 N N N 0.281 -5.886 -24.261 -3.226 5.331 1.034 H18 P02 49 P02 H19 H19 H 0 1 N N N 0.140 -4.419 -25.288 -3.205 3.827 1.986 H19 P02 50 P02 H20 H20 H 0 1 N N N 0.725 -5.961 -26.000 -1.828 4.233 0.933 H20 P02 51 P02 H21 H21 H 0 1 N N N 2.507 -6.774 -23.629 -3.643 3.662 -2.267 H21 P02 52 P02 H22 H22 H 0 1 N N N 2.906 -6.886 -25.377 -3.482 5.234 -1.449 H22 P02 53 P02 H23 H23 H 0 1 N N N 4.006 -6.010 -24.259 -2.085 4.137 -1.551 H23 P02 54 P02 H24 H24 H 0 1 N N N 1.361 -1.839 -19.134 -5.083 -1.898 0.042 H24 P02 55 P02 H25 H25 H 0 1 N N N 2.605 -0.861 -17.255 -5.123 -4.375 0.148 H25 P02 56 # 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 P02 C39 C38 SING N N 1 P02 C43 C38 SING N N 2 P02 C38 C47 SING N N 3 P02 C38 C37 SING N N 4 P02 C37 N36 DOUB Y N 5 P02 C37 S51 SING Y N 6 P02 N36 C23 SING Y N 7 P02 S51 C22 SING Y N 8 P02 C23 C22 DOUB Y N 9 P02 C23 C24 SING N N 10 P02 O13 S15 DOUB N N 11 P02 C22 C21 SING N N 12 P02 C24 C25 DOUB Y N 13 P02 C24 C34 SING Y N 14 P02 C25 C27 SING Y N 15 P02 F35 C34 SING N N 16 P02 O12 S15 DOUB N N 17 P02 C34 C31 DOUB Y N 18 P02 C27 C29 DOUB Y N 19 P02 S15 N32 SING N N 20 P02 S15 N14 SING N N 21 P02 C31 C29 SING Y N 22 P02 C31 N32 SING N N 23 P02 N20 C21 DOUB Y N 24 P02 N20 C19 SING Y N 25 P02 C21 C52 SING Y N 26 P02 C19 N16 SING N N 27 P02 C19 N56 DOUB Y N 28 P02 C52 C54 DOUB Y N 29 P02 N14 C5 SING N N 30 P02 N14 C9 SING N N 31 P02 C54 N56 SING Y N 32 P02 C9 C1 SING N N 33 P02 C1 H1 SING N N 34 P02 C1 H2 SING N N 35 P02 C1 H3 SING N N 36 P02 C5 H4 SING N N 37 P02 C5 H5 SING N N 38 P02 C5 H6 SING N N 39 P02 C9 H7 SING N N 40 P02 C9 H8 SING N N 41 P02 N16 H9 SING N N 42 P02 N16 H10 SING N N 43 P02 C25 H11 SING N N 44 P02 C27 H12 SING N N 45 P02 C29 H13 SING N N 46 P02 N32 H14 SING N N 47 P02 C39 H15 SING N N 48 P02 C39 H16 SING N N 49 P02 C39 H17 SING N N 50 P02 C43 H18 SING N N 51 P02 C43 H19 SING N N 52 P02 C43 H20 SING N N 53 P02 C47 H21 SING N N 54 P02 C47 H22 SING N N 55 P02 C47 H23 SING N N 56 P02 C52 H24 SING N N 57 P02 C54 H25 SING N N 58 # 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 P02 SMILES ACDLabs 12.01 "O=S(=O)(N(CC)C)Nc3c(F)c(c1nc(sc1c2nc(ncc2)N)C(C)(C)C)ccc3" P02 InChI InChI 1.03 "InChI=1S/C20H25FN6O2S2/c1-6-27(5)31(28,29)26-13-9-7-8-12(15(13)21)16-17(14-10-11-23-19(22)24-14)30-18(25-16)20(2,3)4/h7-11,26H,6H2,1-5H3,(H2,22,23,24)" P02 InChIKey InChI 1.03 YBUJMZKTOUBMGW-UHFFFAOYSA-N P02 SMILES_CANONICAL CACTVS 3.370 "CCN(C)[S](=O)(=O)Nc1cccc(c1F)c2nc(sc2c3ccnc(N)n3)C(C)(C)C" P02 SMILES CACTVS 3.370 "CCN(C)[S](=O)(=O)Nc1cccc(c1F)c2nc(sc2c3ccnc(N)n3)C(C)(C)C" P02 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(C)S(=O)(=O)Nc1cccc(c1F)c2c(sc(n2)C(C)(C)C)c3ccnc(n3)N" P02 SMILES "OpenEye OEToolkits" 1.7.6 "CCN(C)S(=O)(=O)Nc1cccc(c1F)c2c(sc(n2)C(C)(C)C)c3ccnc(n3)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 P02 "SYSTEMATIC NAME" ACDLabs 12.01 ;N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide ; P02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(2-azanylpyrimidin-4-yl)-2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluoranyl-phenyl]-1,3-thiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P02 "Create component" 2013-04-11 RCSB P02 "Initial release" 2015-10-28 RCSB #