data_KPW # _chem_comp.id KPW _chem_comp.name "4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms I39LT379 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-13 _chem_comp.pdbx_modified_date 2021-03-01 _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 474.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KPW _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 6S03 _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 KPW N1 N1 N 0 1 N N N -1.155 1.007 86.243 -7.442 -2.085 -0.726 N1 KPW 1 KPW C6 C1 C 0 1 Y N N 0.129 3.893 85.921 -4.596 0.034 -0.668 C6 KPW 2 KPW C7 C2 C 0 1 Y N N 0.674 5.013 85.310 -3.262 0.157 -0.334 C7 KPW 3 KPW C8 C3 C 0 1 Y N N -0.152 6.096 84.965 -2.838 -0.157 0.951 C8 KPW 4 KPW N11 N2 N 0 1 N N N 0.536 7.148 84.406 -1.488 -0.034 1.293 N11 KPW 5 KPW C9 C4 C 0 1 Y N N -1.521 5.992 85.254 -3.758 -0.593 1.896 C9 KPW 6 KPW C10 C5 C 0 1 Y N N -2.071 4.850 85.836 -5.091 -0.713 1.555 C10 KPW 7 KPW C12 C6 C 0 1 Y N N 0.159 8.465 84.314 -0.503 -0.368 0.369 C12 KPW 8 KPW C14 C7 C 0 1 Y N N -1.453 10.182 84.405 0.049 -1.252 -1.695 C14 KPW 9 KPW C15 C8 C 0 1 Y N N -0.494 11.136 84.053 1.393 -1.041 -1.476 C15 KPW 10 KPW O3 O1 O 0 1 N N N -3.339 2.362 86.841 -7.942 -0.459 1.062 O3 KPW 11 KPW C16 C9 C 0 1 Y N N 0.844 10.808 83.808 1.806 -0.469 -0.267 C16 KPW 12 KPW C17 C10 C 0 1 Y N N 1.146 9.437 83.947 0.831 -0.128 0.670 C17 KPW 13 KPW C18 C11 C 0 1 Y N N 1.769 11.783 83.461 3.243 -0.231 0.011 C18 KPW 14 KPW C33 C12 C 0 1 N N N -2.050 11.558 79.862 0.182 3.749 -1.462 C33 KPW 15 KPW C32 C13 C 0 1 Y N N -1.306 12.593 80.454 1.451 3.645 -0.657 C32 KPW 16 KPW N34 N3 N 0 1 Y N N -0.224 12.322 81.241 2.077 2.488 -0.576 N34 KPW 17 KPW C31 C14 C 0 1 Y N N -1.668 13.923 80.234 1.947 4.766 -0.018 C31 KPW 18 KPW C30 C15 C 0 1 Y N N -0.900 14.924 80.849 3.116 4.667 0.723 C30 KPW 19 KPW C29 C16 C 0 1 Y N N 0.205 14.610 81.669 3.750 3.438 0.795 C29 KPW 20 KPW C28 C17 C 0 1 Y N N 0.534 13.253 81.864 3.197 2.351 0.121 C28 KPW 21 KPW C27 C18 C 0 1 Y N N 1.592 12.855 82.619 3.867 1.030 0.184 C27 KPW 22 KPW N26 N4 N 0 1 Y N N 2.724 13.535 82.573 5.143 0.819 0.412 N26 KPW 23 KPW N25 N5 N 0 1 Y N N 3.617 12.960 83.363 5.378 -0.567 0.394 N25 KPW 24 KPW C24 C19 C 0 1 N N N 5.004 13.167 83.732 6.468 -1.543 0.558 C24 KPW 25 KPW C21 C20 C 0 1 N N N 5.250 12.202 84.904 5.939 -2.860 -0.048 C21 KPW 26 KPW C22 C21 C 0 1 N N N 5.220 12.948 86.263 6.439 -4.068 0.747 C22 KPW 27 KPW C23 C22 C 0 1 N N N 6.626 11.477 84.724 6.329 -2.980 -1.523 C23 KPW 28 KPW C20 C23 C 0 1 N N N 4.013 11.227 84.770 4.411 -2.688 0.109 C20 KPW 29 KPW C19 C24 C 0 1 Y N N 3.045 11.862 83.924 4.208 -1.188 0.151 C19 KPW 30 KPW N13 N6 N 0 1 Y N N -1.108 8.843 84.525 -0.848 -0.918 -0.786 N13 KPW 31 KPW C5 C25 C 0 1 Y N N -1.234 3.777 86.167 -5.510 -0.400 0.275 C5 KPW 32 KPW S2 S1 S 0 1 N N N -1.829 2.304 86.997 -7.213 -0.548 -0.154 S2 KPW 33 KPW O4 O2 O 0 1 N N N -1.335 2.346 88.391 -7.427 0.326 -1.254 O4 KPW 34 KPW H1 H1 H 0 1 N N N -1.468 0.165 86.683 -7.336 -2.272 -1.672 H1 KPW 35 KPW H2 H2 H 0 1 N N N -1.429 1.001 85.281 -7.679 -2.800 -0.114 H2 KPW 36 KPW H3 H3 H 0 1 N N N 0.784 3.086 86.215 -4.927 0.282 -1.666 H3 KPW 37 KPW H4 H4 H 0 1 N N N 1.733 5.052 85.100 -2.549 0.496 -1.071 H4 KPW 38 KPW H5 H5 H 0 1 N N N 1.429 6.924 84.015 -1.238 0.285 2.175 H5 KPW 39 KPW H6 H6 H 0 1 N N N -2.170 6.823 85.018 -3.432 -0.838 2.896 H6 KPW 40 KPW H7 H7 H 0 1 N N N -3.132 4.794 86.030 -5.807 -1.052 2.289 H7 KPW 41 KPW H8 H8 H 0 1 N N N -2.472 10.490 84.585 -0.275 -1.698 -2.624 H8 KPW 42 KPW H9 H9 H 0 1 N N N -0.798 12.169 83.967 2.119 -1.319 -2.226 H9 KPW 43 KPW H10 H10 H 0 1 N N N 2.159 9.108 83.770 1.109 0.316 1.615 H10 KPW 44 KPW H11 H11 H 0 1 N N N -1.616 10.587 80.142 -0.674 3.535 -0.821 H11 KPW 45 KPW H12 H12 H 0 1 N N N -3.091 11.608 80.213 0.090 4.756 -1.867 H12 KPW 46 KPW H13 H13 H 0 1 N N N -2.026 11.669 78.768 0.211 3.029 -2.281 H13 KPW 47 KPW H14 H14 H 0 1 N N N -2.513 14.174 79.610 1.429 5.711 -0.095 H14 KPW 48 KPW H15 H15 H 0 1 N N N -1.161 15.960 80.691 3.523 5.529 1.230 H15 KPW 49 KPW H16 H16 H 0 1 N N N 0.785 15.392 82.137 4.661 3.325 1.363 H16 KPW 50 KPW H17 H17 H 0 1 N N N 5.669 12.929 82.888 7.355 -1.210 0.019 H17 KPW 51 KPW H18 H18 H 0 1 N N N 5.170 14.208 84.047 6.696 -1.679 1.615 H18 KPW 52 KPW H19 H19 H 0 1 N N N 5.399 12.232 87.079 6.114 -3.980 1.784 H19 KPW 53 KPW H20 H20 H 0 1 N N N 6.003 13.720 86.275 6.031 -4.982 0.315 H20 KPW 54 KPW H21 H21 H 0 1 N N N 4.237 13.421 86.400 7.527 -4.103 0.709 H21 KPW 55 KPW H22 H22 H 0 1 N N N 6.792 10.790 85.567 7.415 -2.990 -1.612 H22 KPW 56 KPW H23 H23 H 0 1 N N N 6.620 10.908 83.783 5.922 -3.905 -1.932 H23 KPW 57 KPW H24 H24 H 0 1 N N N 7.433 12.224 84.696 5.927 -2.131 -2.075 H24 KPW 58 KPW H25 H25 H 0 1 N N N 3.576 11.038 85.762 3.889 -3.122 -0.743 H25 KPW 59 KPW H26 H26 H 0 1 N N N 4.334 10.275 84.323 4.070 -3.144 1.038 H26 KPW 60 # # 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 KPW C33 C32 SING N N 1 KPW C31 C32 DOUB Y N 2 KPW C31 C30 SING Y N 3 KPW C32 N34 SING Y N 4 KPW C30 C29 DOUB Y N 5 KPW N34 C28 DOUB Y N 6 KPW C29 C28 SING Y N 7 KPW C28 C27 SING N N 8 KPW N26 C27 DOUB Y N 9 KPW N26 N25 SING Y N 10 KPW C27 C18 SING Y N 11 KPW N25 C24 SING N N 12 KPW N25 C19 SING Y N 13 KPW C18 C16 SING N N 14 KPW C18 C19 DOUB Y N 15 KPW C24 C21 SING N N 16 KPW C16 C17 DOUB Y N 17 KPW C16 C15 SING Y N 18 KPW C19 C20 SING N N 19 KPW C17 C12 SING Y N 20 KPW C15 C14 DOUB Y N 21 KPW C12 N11 SING N N 22 KPW C12 N13 DOUB Y N 23 KPW C14 N13 SING Y N 24 KPW N11 C8 SING N N 25 KPW C23 C21 SING N N 26 KPW C20 C21 SING N N 27 KPW C21 C22 SING N N 28 KPW C8 C9 DOUB Y N 29 KPW C8 C7 SING Y N 30 KPW C9 C10 SING Y N 31 KPW C7 C6 DOUB Y N 32 KPW C10 C5 DOUB Y N 33 KPW C6 C5 SING Y N 34 KPW C5 S2 SING N N 35 KPW N1 S2 SING N N 36 KPW O3 S2 DOUB N N 37 KPW S2 O4 DOUB N N 38 KPW N1 H1 SING N N 39 KPW N1 H2 SING N N 40 KPW C6 H3 SING N N 41 KPW C7 H4 SING N N 42 KPW N11 H5 SING N N 43 KPW C9 H6 SING N N 44 KPW C10 H7 SING N N 45 KPW C14 H8 SING N N 46 KPW C15 H9 SING N N 47 KPW C17 H10 SING N N 48 KPW C33 H11 SING N N 49 KPW C33 H12 SING N N 50 KPW C33 H13 SING N N 51 KPW C31 H14 SING N N 52 KPW C30 H15 SING N N 53 KPW C29 H16 SING N N 54 KPW C24 H17 SING N N 55 KPW C24 H18 SING N N 56 KPW C22 H19 SING N N 57 KPW C22 H20 SING N N 58 KPW C22 H21 SING N N 59 KPW C23 H22 SING N N 60 KPW C23 H23 SING N N 61 KPW C23 H24 SING N N 62 KPW C20 H25 SING N N 63 KPW C20 H26 SING N N 64 # # 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 KPW InChI InChI 1.03 "InChI=1S/C25H26N6O2S/c1-16-5-4-6-20(28-16)24-23(21-14-25(2,3)15-31(21)30-24)17-11-12-27-22(13-17)29-18-7-9-19(10-8-18)34(26,32)33/h4-13H,14-15H2,1-3H3,(H,27,29)(H2,26,32,33)" KPW InChIKey InChI 1.03 MOQLTEFWRJQFEZ-UHFFFAOYSA-N KPW SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(n1)c2nn3CC(C)(C)Cc3c2c4ccnc(Nc5ccc(cc5)[S](N)(=O)=O)c4" KPW SMILES CACTVS 3.385 "Cc1cccc(n1)c2nn3CC(C)(C)Cc3c2c4ccnc(Nc5ccc(cc5)[S](N)(=O)=O)c4" KPW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)c2c(c3n(n2)CC(C3)(C)C)c4ccnc(c4)Nc5ccc(cc5)S(=O)(=O)N" KPW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)c2c(c3n(n2)CC(C3)(C)C)c4ccnc(c4)Nc5ccc(cc5)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id KPW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]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 KPW "Create component" 2019-06-13 EBI KPW "Initial release" 2020-06-03 RCSB KPW "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KPW _pdbx_chem_comp_synonyms.name I39LT379 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##