data_5TF # _chem_comp.id 5TF _chem_comp.name "(S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-20 _chem_comp.pdbx_modified_date 2014-09-05 _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 321.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TF _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 3ZCL _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 5TF C1 C1 C 0 1 N N N 20.266 82.066 1.617 4.012 3.673 0.299 C1 5TF 1 5TF C2 C2 C 0 1 N N N 19.640 82.945 2.697 3.405 2.385 -0.259 C2 5TF 2 5TF C3 C3 C 0 1 N N N 18.739 83.999 2.073 3.748 2.260 -1.745 C3 5TF 3 5TF N4 N4 N 0 1 N N N 18.856 82.112 3.607 3.949 1.234 0.466 N4 5TF 4 5TF C5 C5 C 0 1 Y N N 18.613 82.417 4.934 3.224 0.049 0.534 C5 5TF 5 5TF C6 C6 C 0 1 Y N N 17.975 81.338 5.790 3.755 -1.052 1.234 C6 5TF 6 5TF C7 C7 C 0 1 Y N N 17.723 81.603 7.094 3.056 -2.216 1.307 C7 5TF 7 5TF C8 C8 C 0 1 Y N N 18.059 82.875 7.630 1.800 -2.301 0.676 C8 5TF 8 5TF N9 N9 N 0 1 Y N N 17.940 83.413 8.821 0.896 -3.261 0.563 N9 5TF 9 5TF N10 N10 N 0 1 Y N N 18.445 84.696 8.751 -0.100 -2.826 -0.128 N10 5TF 10 5TF C11 C11 C 0 1 Y N N 18.862 84.914 7.515 0.109 -1.584 -0.490 C11 5TF 11 5TF C12 C12 C 0 1 N N S 19.483 86.162 6.960 -0.822 -0.727 -1.308 C12 5TF 12 5TF C13 C13 C 0 1 N N N 18.894 87.415 7.614 -1.051 -1.382 -2.672 C13 5TF 13 5TF C14 C14 C 0 1 Y N N 20.993 86.106 7.116 -2.140 -0.590 -0.589 C14 5TF 14 5TF C15 C15 C 0 1 Y N N 21.746 86.220 8.287 -2.969 -1.586 -0.242 C15 5TF 15 5TF N16 N16 N 0 1 Y N N 23.078 86.112 7.981 -4.068 -1.077 0.397 N16 5TF 16 5TF C17 C17 C 0 1 Y N N 23.217 85.928 6.637 -3.972 0.291 0.480 C17 5TF 17 5TF N18 N18 N 0 1 Y N N 24.407 85.781 5.982 -4.760 1.227 0.994 N18 5TF 18 5TF C19 C19 C 0 1 Y N N 24.287 85.609 4.619 -4.438 2.503 0.947 C19 5TF 19 5TF C20 C20 C 0 1 Y N N 23.070 85.579 3.908 -3.260 2.933 0.357 C20 5TF 20 5TF C21 C21 C 0 1 Y N N 21.865 85.738 4.643 -2.398 2.004 -0.196 C21 5TF 21 5TF C22 C22 C 0 1 Y N N 21.933 85.919 6.061 -2.756 0.656 -0.130 C22 5TF 22 5TF N23 N23 N 0 1 Y N N 18.636 83.785 6.764 1.309 -1.210 0.003 N23 5TF 23 5TF N24 N24 N 0 1 Y N N 18.926 83.605 5.440 2.051 -0.028 -0.049 N24 5TF 24 5TF H11C H11C H 0 0 N N N 20.913 81.311 2.087 3.608 4.529 -0.241 H11C 5TF 25 5TF H12C H12C H 0 0 N N N 19.471 81.563 1.047 3.767 3.762 1.357 H12C 5TF 26 5TF H13C H13C H 0 0 N N N 20.865 82.690 0.938 5.095 3.646 0.177 H13C 5TF 27 5TF H2 H2 H 0 1 N N N 20.444 83.448 3.255 2.322 2.411 -0.138 H2 5TF 28 5TF H31C H31C H 0 0 N N N 18.298 84.621 2.866 3.343 3.116 -2.285 H31C 5TF 29 5TF H32C H32C H 0 0 N N N 19.331 84.633 1.396 4.831 2.233 -1.867 H32C 5TF 30 5TF H33C H33C H 0 0 N N N 17.936 83.506 1.505 3.315 1.342 -2.143 H33C 5TF 31 5TF H4 H4 H 0 1 N N N 17.955 82.024 3.182 4.814 1.298 0.898 H4 5TF 32 5TF H6 H6 H 0 1 N N N 17.726 80.376 5.367 4.720 -0.972 1.713 H6 5TF 33 5TF H7 H7 H 0 1 N N N 17.269 80.851 7.723 3.459 -3.063 1.841 H7 5TF 34 5TF H12 H12 H 0 1 N N N 19.256 86.207 5.885 -0.380 0.259 -1.448 H12 5TF 35 5TF H131 H131 H 0 0 N N N 19.369 88.310 7.186 -0.099 -1.482 -3.191 H131 5TF 36 5TF H132 H132 H 0 0 N N N 17.810 87.451 7.428 -1.494 -2.368 -2.532 H132 5TF 37 5TF H133 H133 H 0 0 N N N 19.079 87.384 8.698 -1.725 -0.762 -3.263 H133 5TF 38 5TF H15 H15 H 0 1 N N N 21.342 86.370 9.278 -2.796 -2.634 -0.438 H15 5TF 39 5TF H16 H16 H 0 1 N N N 23.829 86.160 8.639 -4.806 -1.605 0.740 H16 5TF 40 5TF H19 H19 H 0 1 N N N 25.198 85.488 4.051 -5.109 3.231 1.377 H19 5TF 41 5TF H20 H20 H 0 1 N N N 23.054 85.439 2.837 -3.017 3.985 0.330 H20 5TF 42 5TF H21 H21 H 0 1 N N N 20.910 85.723 4.138 -1.474 2.312 -0.662 H21 5TF 43 # 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 5TF C1 C2 SING N N 1 5TF C2 C3 SING N N 2 5TF C2 N4 SING N N 3 5TF N4 C5 SING N N 4 5TF C5 C6 SING Y N 5 5TF C5 N24 DOUB Y N 6 5TF C6 C7 DOUB Y N 7 5TF C7 C8 SING Y N 8 5TF C8 N9 DOUB Y N 9 5TF C8 N23 SING Y N 10 5TF N9 N10 SING Y N 11 5TF N10 C11 DOUB Y N 12 5TF C11 C12 SING N N 13 5TF C11 N23 SING Y N 14 5TF C12 C13 SING N N 15 5TF C12 C14 SING N N 16 5TF C14 C15 DOUB Y N 17 5TF C14 C22 SING Y N 18 5TF C15 N16 SING Y N 19 5TF N16 C17 SING Y N 20 5TF C17 N18 DOUB Y N 21 5TF C17 C22 SING Y N 22 5TF N18 C19 SING Y N 23 5TF C19 C20 DOUB Y N 24 5TF C20 C21 SING Y N 25 5TF C21 C22 DOUB Y N 26 5TF N23 N24 SING Y N 27 5TF C1 H11C SING N N 28 5TF C1 H12C SING N N 29 5TF C1 H13C SING N N 30 5TF C2 H2 SING N N 31 5TF C3 H31C SING N N 32 5TF C3 H32C SING N N 33 5TF C3 H33C SING N N 34 5TF N4 H4 SING N N 35 5TF C6 H6 SING N N 36 5TF C7 H7 SING N N 37 5TF C12 H12 SING N N 38 5TF C13 H131 SING N N 39 5TF C13 H132 SING N N 40 5TF C13 H133 SING N N 41 5TF C15 H15 SING N N 42 5TF N16 H16 SING N N 43 5TF C19 H19 SING N N 44 5TF C20 H20 SING N N 45 5TF C21 H21 SING N N 46 # 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 5TF SMILES ACDLabs 12.01 "n1nc4ccc(nn4c1C(c3c2cccnc2nc3)C)NC(C)C" 5TF InChI InChI 1.03 "InChI=1S/C17H19N7/c1-10(2)20-14-6-7-15-21-22-17(24(15)23-14)11(3)13-9-19-16-12(13)5-4-8-18-16/h4-11H,1-3H3,(H,18,19)(H,20,23)/t11-/m0/s1" 5TF InChIKey InChI 1.03 PUIUZHJXBDSQEZ-NSHDSACASA-N 5TF SMILES_CANONICAL CACTVS 3.385 "CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1" 5TF SMILES CACTVS 3.385 "CC(C)Nc1ccc2nnc([CH](C)c3c[nH]c4ncccc34)n2n1" 5TF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](c1c[nH]c2c1cccn2)c3nnc4n3nc(cc4)NC(C)C" 5TF SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)Nc1ccc2nnc(n2n1)C(C)c3c[nH]c4c3cccn4" # 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 5TF "SYSTEMATIC NAME" ACDLabs 12.01 "N-(propan-2-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine" 5TF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-propan-2-yl-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5TF "Create component" 2012-11-20 EBI 5TF "Initial release" 2013-11-27 RCSB 5TF "Modify descriptor" 2014-09-05 RCSB #