data_KSE # _chem_comp.id KSE _chem_comp.name "7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 413.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KSE _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 3AC2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 KSE C1 C1 C 0 1 Y N N 26.457 37.021 8.741 -0.247 1.776 0.027 C1 KSE 1 KSE N2 N2 N 0 1 Y N N 26.689 36.022 7.856 0.277 0.575 0.080 N2 KSE 2 KSE N3 N3 N 0 1 Y N N 25.411 35.802 7.289 1.673 0.673 0.054 N3 KSE 3 KSE C4 C4 C 0 1 Y N N 24.406 36.572 7.716 2.010 1.994 -0.018 C4 KSE 4 KSE C5 C5 C 0 1 Y N N 25.052 37.444 8.702 0.803 2.722 -0.037 C5 KSE 5 KSE C6 C6 C 0 1 Y N N 25.173 34.893 6.341 2.657 -0.276 0.088 C6 KSE 6 KSE C7 C7 C 0 1 Y N N 23.870 34.786 5.838 3.978 0.132 0.048 C7 KSE 7 KSE C8 C8 C 0 1 Y N N 22.846 35.618 6.322 4.265 1.491 -0.025 C8 KSE 8 KSE N9 N9 N 0 1 Y N N 23.130 36.535 7.272 3.287 2.375 -0.056 N9 KSE 9 KSE C11 C11 C 0 1 N N N 21.440 35.486 5.791 5.698 1.954 -0.070 C11 KSE 10 KSE N15 N15 N 0 1 N N N 26.171 34.096 5.884 2.339 -1.613 0.161 N15 KSE 11 KSE C16 C16 C 0 1 N N N 26.506 32.858 6.572 3.404 -2.619 0.197 C16 KSE 12 KSE C17 C17 C 0 1 N N N 27.843 32.338 6.049 2.784 -4.015 0.278 C17 KSE 13 KSE N20 N20 N 0 1 N N N 28.372 31.376 7.025 1.877 -4.082 1.431 N20 KSE 14 KSE C21 C21 C 0 1 N N N 28.858 33.479 5.888 2.001 -4.301 -1.005 C21 KSE 15 KSE C25 C25 C 0 1 N N N 27.597 31.628 4.714 3.893 -5.057 0.440 C25 KSE 16 KSE N32 N32 N 0 1 N N N 27.366 37.607 9.544 -1.608 2.070 0.027 N32 KSE 17 KSE C33 C33 C 0 1 Y N N 28.683 37.271 9.517 -2.546 1.036 -0.027 C33 KSE 18 KSE C34 C34 C 0 1 Y N N 29.516 37.876 10.451 -3.823 1.229 0.485 C34 KSE 19 KSE C35 C35 C 0 1 Y N N 30.874 37.547 10.475 -4.753 0.203 0.432 C35 KSE 20 KSE C36 C36 C 0 1 Y N N 31.405 36.627 9.565 -4.409 -1.017 -0.132 C36 KSE 21 KSE C37 C37 C 0 1 Y N N 30.580 36.012 8.628 -3.134 -1.211 -0.643 C37 KSE 22 KSE C38 C38 C 0 1 Y N N 29.214 36.346 8.598 -2.204 -0.184 -0.596 C38 KSE 23 KSE C42 C42 C 0 1 N N N 24.383 38.473 9.514 0.663 4.175 -0.110 C42 KSE 24 KSE O43 O43 O 0 1 N N N 25.174 39.203 10.078 0.620 4.834 0.913 O43 KSE 25 KSE N44 N44 N 0 1 N N N 23.034 38.551 9.597 0.581 4.785 -1.309 N44 KSE 26 KSE O48 O48 O 0 1 N N N 31.694 38.102 11.422 -6.002 0.391 0.932 O48 KSE 27 KSE O49 O49 O 0 1 N N N 31.117 35.083 7.760 -2.798 -2.407 -1.194 O49 KSE 28 KSE C50 C50 C 0 1 N N N 32.439 35.214 7.218 -3.807 -3.418 -1.214 C50 KSE 29 KSE C54 C54 C 0 1 N N N 32.698 37.271 12.026 -6.910 -0.709 0.844 C54 KSE 30 KSE H7 H7 H 0 1 N N N 23.650 34.058 5.071 4.776 -0.595 0.073 H7 KSE 31 KSE H11 H11 H 0 1 N N N 20.788 36.216 6.293 6.029 2.014 -1.107 H11 KSE 32 KSE H11A H11A H 0 0 N N N 21.438 35.677 4.708 5.776 2.938 0.394 H11A KSE 33 KSE H11B H11B H 0 0 N N N 21.069 34.469 5.985 6.326 1.247 0.472 H11B KSE 34 KSE HN15 HN15 H 0 0 N N N 25.907 33.831 4.956 1.410 -1.890 0.190 HN15 KSE 35 KSE H16 H16 H 0 1 N N N 26.582 33.047 7.653 4.007 -2.541 -0.708 H16 KSE 36 KSE H16A H16A H 0 0 N N N 25.722 32.110 6.386 4.034 -2.450 1.070 H16A KSE 37 KSE HN20 HN20 H 0 0 N N N 29.250 31.021 6.702 2.371 -3.897 2.291 HN20 KSE 38 KSE HN2A HN2A H 0 0 N N N 28.500 31.832 7.906 1.100 -3.449 1.317 HN2A KSE 39 KSE H21 H21 H 0 1 N N N 29.809 33.074 5.511 2.674 -4.251 -1.861 H21 KSE 40 KSE H21A H21A H 0 0 N N N 28.467 34.220 5.175 1.559 -5.295 -0.948 H21A KSE 41 KSE H21B H21B H 0 0 N N N 29.026 33.961 6.863 1.211 -3.559 -1.121 H21B KSE 42 KSE H25 H25 H 0 1 N N N 28.550 31.246 4.320 4.451 -4.853 1.354 H25 KSE 43 KSE H25A H25A H 0 0 N N N 26.901 30.790 4.867 3.452 -6.052 0.498 H25A KSE 44 KSE H25B H25B H 0 0 N N N 27.163 32.339 3.996 4.567 -5.007 -0.416 H25B KSE 45 KSE HN32 HN32 H 0 0 N N N 27.061 38.314 10.182 -1.905 2.993 0.064 HN32 KSE 46 KSE H34 H34 H 0 1 N N N 29.117 38.594 11.152 -4.091 2.179 0.924 H34 KSE 47 KSE H36 H36 H 0 1 N N N 32.459 36.393 9.590 -5.134 -1.816 -0.173 H36 KSE 48 KSE H38 H38 H 0 1 N N N 28.567 35.889 7.864 -1.214 -0.333 -0.998 H38 KSE 49 KSE HN44 HN44 H 0 0 N N N 22.608 39.258 10.162 0.615 4.260 -2.123 HN44 KSE 50 KSE HN4A HN4A H 0 0 N N N 22.464 37.902 9.093 0.489 5.749 -1.357 HN4A KSE 51 KSE H50 H50 H 0 1 N N N 32.650 34.362 6.555 -4.116 -3.643 -0.194 H50 KSE 52 KSE H50A H50A H 0 0 N N N 32.509 36.150 6.645 -4.665 -3.064 -1.785 H50A KSE 53 KSE H50B H50B H 0 0 N N N 33.171 35.231 8.038 -3.408 -4.320 -1.680 H50B KSE 54 KSE H54 H54 H 0 1 N N N 33.269 37.859 12.760 -7.051 -0.980 -0.202 H54 KSE 55 KSE H54A H54A H 0 0 N N N 32.215 36.422 12.533 -6.501 -1.561 1.388 H54A KSE 56 KSE H54B H54B H 0 0 N N N 33.379 36.895 11.248 -7.868 -0.426 1.279 H54B KSE 57 # 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 KSE C1 N2 DOUB Y N 1 KSE C1 C5 SING Y N 2 KSE C1 N32 SING N N 3 KSE N2 N3 SING Y N 4 KSE N3 C4 SING Y N 5 KSE N3 C6 SING Y N 6 KSE C4 C5 DOUB Y N 7 KSE C4 N9 SING Y N 8 KSE C5 C42 SING N N 9 KSE C6 C7 DOUB Y N 10 KSE C6 N15 SING N N 11 KSE C7 C8 SING Y N 12 KSE C8 N9 DOUB Y N 13 KSE C8 C11 SING N N 14 KSE N15 C16 SING N N 15 KSE C16 C17 SING N N 16 KSE C17 N20 SING N N 17 KSE C17 C21 SING N N 18 KSE C17 C25 SING N N 19 KSE N32 C33 SING N N 20 KSE C33 C34 DOUB Y N 21 KSE C33 C38 SING Y N 22 KSE C34 C35 SING Y N 23 KSE C35 C36 DOUB Y N 24 KSE C35 O48 SING N N 25 KSE C36 C37 SING Y N 26 KSE C37 C38 DOUB Y N 27 KSE C37 O49 SING N N 28 KSE C42 O43 DOUB N N 29 KSE C42 N44 SING N N 30 KSE O48 C54 SING N N 31 KSE O49 C50 SING N N 32 KSE C7 H7 SING N N 33 KSE C11 H11 SING N N 34 KSE C11 H11A SING N N 35 KSE C11 H11B SING N N 36 KSE N15 HN15 SING N N 37 KSE C16 H16 SING N N 38 KSE C16 H16A SING N N 39 KSE N20 HN20 SING N N 40 KSE N20 HN2A SING N N 41 KSE C21 H21 SING N N 42 KSE C21 H21A SING N N 43 KSE C21 H21B SING N N 44 KSE C25 H25 SING N N 45 KSE C25 H25A SING N N 46 KSE C25 H25B SING N N 47 KSE N32 HN32 SING N N 48 KSE C34 H34 SING N N 49 KSE C36 H36 SING N N 50 KSE C38 H38 SING N N 51 KSE N44 HN44 SING N N 52 KSE N44 HN4A SING N N 53 KSE C50 H50 SING N N 54 KSE C50 H50A SING N N 55 KSE C50 H50B SING N N 56 KSE C54 H54 SING N N 57 KSE C54 H54A SING N N 58 KSE C54 H54B SING N N 59 # 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 KSE SMILES_CANONICAL CACTVS 3.352 "COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N)=O)cc(OC)c1" KSE SMILES CACTVS 3.352 "COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N)=O)cc(OC)c1" KSE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O)N)NCC(C)(C)N" KSE SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O)N)NCC(C)(C)N" KSE InChI InChI 1.03 "InChI=1S/C20H27N7O3/c1-11-6-15(23-10-20(2,3)22)27-19(24-11)16(17(21)28)18(26-27)25-12-7-13(29-4)9-14(8-12)30-5/h6-9,23H,10,22H2,1-5H3,(H2,21,28)(H,25,26)" KSE InChIKey InChI 1.03 BMQFLKKGNQVSNN-UHFFFAOYSA-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 KSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "7-[(2-azanyl-2-methyl-propyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KSE "Create component" 2010-01-12 PDBJ KSE "Modify aromatic_flag" 2011-06-04 RCSB KSE "Modify descriptor" 2011-06-04 RCSB #