data_84S # _chem_comp.id 84S _chem_comp.name "N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 F2 N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-24 _chem_comp.pdbx_modified_date 2020-02-07 _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 449.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 84S _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 5UAF _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 84S C4 C1 C 0 1 Y N N 10.465 -9.744 18.461 -6.020 -0.823 0.314 C4 84S 1 84S C5 C2 C 0 1 Y N N 4.974 -13.719 17.590 5.257 0.521 -0.375 C5 84S 2 84S C6 C3 C 0 1 Y N N 4.208 -12.236 18.920 3.394 1.413 -1.038 C6 84S 3 84S C7 C4 C 0 1 Y N N 7.513 -7.269 20.158 -2.996 1.971 1.306 C7 84S 4 84S C8 C5 C 0 1 Y N N 6.598 -8.839 21.362 -1.410 1.008 0.158 C8 84S 5 84S C10 C6 C 0 1 Y N N 8.424 -6.719 19.236 -4.293 2.145 1.828 C10 84S 6 84S C13 C7 C 0 1 Y N N 8.561 -9.426 19.881 -3.704 0.007 0.170 C13 84S 7 84S C15 C8 C 0 1 Y N N 5.552 -10.913 20.898 0.793 0.541 -0.836 C15 84S 8 84S C17 C9 C 0 1 N N N 6.953 -15.975 13.677 8.941 -2.258 1.486 C17 84S 9 84S C20 C10 C 0 1 N N N 13.521 -10.452 16.701 -9.124 -1.899 -1.190 C20 84S 10 84S C21 C11 C 0 1 N N N 6.274 -10.150 21.977 -0.634 0.068 -0.729 C21 84S 11 84S C1 C12 C 0 1 Y N N 10.674 -11.144 18.584 -6.044 -2.184 0.673 C1 84S 12 84S C2 C13 C 0 1 Y N N 11.544 -9.313 17.718 -7.148 -0.568 -0.410 C2 84S 13 84S C3 C14 C 0 1 Y N N 6.030 -13.369 18.405 4.261 -0.336 -0.021 C3 84S 14 84S C9 C15 C 0 1 Y N N 3.499 -11.282 19.683 2.355 2.203 -1.562 C9 84S 15 84S C11 C16 C 0 1 Y N N 4.119 -10.610 20.663 1.069 1.764 -1.458 C11 84S 16 84S C12 C17 C 0 1 Y N N 9.342 -7.517 18.684 -5.265 1.251 1.511 C12 84S 17 84S C14 C18 C 0 1 Y N N 9.442 -8.921 19.002 -4.962 0.159 0.664 C14 84S 18 84S C16 C19 C 0 1 N N N 6.129 -15.182 16.030 7.050 -0.776 0.502 C16 84S 19 84S C18 C20 C 0 1 N N N 6.611 -17.200 14.470 9.230 -2.092 -0.007 C18 84S 20 84S C19 C21 C 0 1 N N N 5.906 -15.906 14.755 8.521 -0.977 0.764 C19 84S 21 84S N22 N1 N 0 1 Y N N 11.785 -11.557 17.965 -7.132 -2.715 0.181 N22 84S 22 84S N23 N2 N 0 1 Y N N 3.850 -13.009 17.920 4.709 1.574 -0.990 N23 84S 23 84S N24 N3 N 0 1 Y N N 6.534 -6.730 20.842 -1.868 2.651 1.432 N24 84S 24 84S N25 N4 N 0 1 Y N N 5.960 -7.714 21.595 -0.940 2.075 0.752 N25 84S 25 84S N26 N5 N 0 1 Y N N 6.220 -11.786 20.206 1.755 -0.197 -0.347 N26 84S 26 84S N27 N6 N 0 1 Y N N 5.525 -12.424 19.246 3.086 0.219 -0.435 N27 84S 27 84S N28 N7 N 0 1 Y N N 12.279 -10.425 17.447 -7.845 -1.720 -0.498 N28 84S 28 84S N29 N8 N 0 1 Y N N 7.595 -8.611 20.443 -2.726 0.903 0.486 N29 84S 29 84S N30 N9 N 0 1 N N N 4.976 -14.649 16.560 6.624 0.335 -0.132 N30 84S 30 84S O31 O1 O 0 1 N N N 7.239 -15.108 16.537 6.250 -1.614 0.860 O31 84S 31 84S F32 F1 F 0 1 N N N 7.411 -10.782 22.355 -0.659 -1.218 -0.179 F32 84S 32 84S F33 F2 F 0 1 N N N 5.527 -9.989 23.105 -1.214 0.042 -2.001 F33 84S 33 84S H1 H1 H 0 1 N N N 8.381 -5.671 18.980 -4.513 2.983 2.473 H1 84S 34 84S H2 H2 H 0 1 N N N 8.607 -10.471 20.150 -3.478 -0.829 -0.476 H2 84S 35 84S H3 H3 H 0 1 N N N 7.925 -15.480 13.821 8.154 -2.956 1.772 H3 84S 36 84S H4 H4 H 0 1 N N N 6.659 -15.905 12.619 9.786 -2.195 2.172 H4 84S 37 84S H5 H5 H 0 1 N N N 13.907 -11.482 16.667 -8.940 -2.180 -2.227 H5 84S 38 84S H6 H6 H 0 1 N N N 13.341 -10.094 15.677 -9.697 -2.684 -0.696 H6 84S 39 84S H7 H7 H 0 1 N N N 14.258 -9.800 17.193 -9.687 -0.966 -1.161 H7 84S 40 84S H8 H8 H 0 1 N N N 10.007 -11.804 19.120 -5.293 -2.700 1.253 H8 84S 41 84S H9 H9 H 0 1 N N N 11.761 -8.300 17.414 -7.432 0.384 -0.835 H9 84S 42 84S H10 H10 H 0 1 N N N 7.037 -13.759 18.382 4.380 -1.279 0.492 H10 84S 43 84S H11 H11 H 0 1 N N N 2.456 -11.094 19.476 2.573 3.146 -2.040 H11 84S 44 84S H12 H12 H 0 1 N N N 3.596 -9.876 21.258 0.262 2.360 -1.856 H12 84S 45 84S H13 H13 H 0 1 N N N 10.036 -7.095 17.972 -6.263 1.372 1.904 H13 84S 46 84S H14 H14 H 0 1 N N N 6.067 -18.029 13.994 10.264 -1.920 -0.303 H14 84S 47 84S H15 H15 H 0 1 N N N 7.332 -17.604 15.195 8.633 -2.681 -0.703 H15 84S 48 84S H16 H16 H 0 1 N N N 4.873 -15.862 14.378 9.089 -0.071 0.974 H16 84S 49 84S H17 H17 H 0 1 N N N 4.098 -14.946 16.185 7.264 1.005 -0.419 H17 84S 50 # # 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 84S C17 C18 SING N N 1 84S C17 C19 SING N N 2 84S C18 C19 SING N N 3 84S C19 C16 SING N N 4 84S C16 O31 DOUB N N 5 84S C16 N30 SING N N 6 84S N30 C5 SING N N 7 84S C20 N28 SING N N 8 84S N28 C2 SING Y N 9 84S N28 N22 SING Y N 10 84S C5 N23 SING Y N 11 84S C5 C3 DOUB Y N 12 84S C2 C4 DOUB Y N 13 84S N23 C6 DOUB Y N 14 84S N22 C1 DOUB Y N 15 84S C3 N27 SING Y N 16 84S C4 C1 SING Y N 17 84S C4 C14 SING N N 18 84S C12 C14 SING Y N 19 84S C12 C10 DOUB Y N 20 84S C6 N27 SING Y N 21 84S C6 C9 SING Y N 22 84S C14 C13 DOUB Y N 23 84S C10 C7 SING Y N 24 84S N27 N26 SING Y N 25 84S C9 C11 DOUB Y N 26 84S C13 N29 SING Y N 27 84S C7 N29 SING Y N 28 84S C7 N24 DOUB Y N 29 84S N26 C15 DOUB Y N 30 84S N29 C8 SING Y N 31 84S C11 C15 SING Y N 32 84S N24 N25 SING Y N 33 84S C15 C21 SING N N 34 84S C8 N25 DOUB Y N 35 84S C8 C21 SING N N 36 84S C21 F32 SING N N 37 84S C21 F33 SING N N 38 84S C10 H1 SING N N 39 84S C13 H2 SING N N 40 84S C17 H3 SING N N 41 84S C17 H4 SING N N 42 84S C20 H5 SING N N 43 84S C20 H6 SING N N 44 84S C20 H7 SING N N 45 84S C1 H8 SING N N 46 84S C2 H9 SING N N 47 84S C3 H10 SING N N 48 84S C9 H11 SING N N 49 84S C11 H12 SING N N 50 84S C12 H13 SING N N 51 84S C18 H14 SING N N 52 84S C18 H15 SING N N 53 84S C19 H16 SING N N 54 84S N30 H17 SING N N 55 # # 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 84S SMILES ACDLabs 12.01 "c1(cnn(C)c1)c6cn5c(nnc5C(c4ccc2n(cc(n2)NC(=O)C3CC3)n4)(F)F)cc6" 84S InChI InChI 1.03 "InChI=1S/C21H17F2N9O/c1-30-9-14(8-24-30)13-4-6-18-27-28-20(31(18)10-13)21(22,23)15-5-7-17-25-16(11-32(17)29-15)26-19(33)12-2-3-12/h4-12H,2-3H2,1H3,(H,26,33)" 84S InChIKey InChI 1.03 RLLSEIXUTRQGNA-UHFFFAOYSA-N 84S SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc3nnc(n3c2)C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4" 84S SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc3nnc(n3c2)C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4" 84S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3nnc(n3c2)C(c4ccc5nc(cn5n4)NC(=O)C6CC6)(F)F" 84S SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3nnc(n3c2)C(c4ccc5nc(cn5n4)NC(=O)C6CC6)(F)F" # # 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 84S "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide" 84S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[6-[bis(fluoranyl)-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 84S "Create component" 2016-12-24 RCSB 84S "Initial release" 2020-02-12 RCSB ##