data_4DT # _chem_comp.id 4DT _chem_comp.name "3-[6-({4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl}amino)-2,4-dihydro-1H-indazol-1-yl]propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 F N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-04 _chem_comp.pdbx_modified_date 2015-10-09 _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 448.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4DT _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 4YJV _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 4DT F1 F1 F 0 1 N N N 30.913 37.787 33.402 -2.790 0.358 1.862 F1 4DT 1 4DT C23 C1 C 0 1 Y N N 32.091 38.373 33.656 -1.758 0.747 1.082 C23 4DT 2 4DT C10 C2 C 0 1 Y N N 33.206 38.239 32.767 -1.962 1.078 -0.262 C10 4DT 3 4DT N1 N1 N 0 1 N N N 33.180 37.564 31.563 -3.231 1.015 -0.817 N1 4DT 4 4DT C3 C3 C 0 1 Y N N 31.976 37.271 30.872 -4.297 0.514 -0.068 C3 4DT 5 4DT C9 C4 C 0 1 Y N N 31.525 35.957 30.773 -4.601 -0.859 -0.100 C9 4DT 6 4DT C8 C5 C 0 1 Y N N 32.027 34.727 31.257 -4.035 -1.967 -0.772 C8 4DT 7 4DT N3 N2 N 0 1 Y N N 31.231 33.745 30.884 -4.705 -3.036 -0.451 N3 4DT 8 4DT N2 N3 N 0 1 Y N N 30.213 34.316 30.193 -5.734 -2.699 0.437 N2 4DT 9 4DT C7 C6 C 0 1 Y N N 30.343 35.666 30.074 -5.678 -1.347 0.661 C7 4DT 10 4DT C6 C7 C 0 1 Y N N 29.613 36.638 29.456 -6.430 -0.469 1.438 C6 4DT 11 4DT C5 C8 C 0 1 Y N N 30.073 37.950 29.543 -6.120 0.872 1.458 C5 4DT 12 4DT C4 C9 C 0 1 Y N N 31.219 38.277 30.279 -5.056 1.363 0.713 C4 4DT 13 4DT C2 C10 C 0 1 N N N 34.441 37.152 30.874 -3.453 1.473 -2.191 C2 4DT 14 4DT C1 C11 C 0 1 N N N 35.270 36.137 31.681 -3.360 0.282 -3.147 C1 4DT 15 4DT C22 C12 C 0 1 Y N N 32.240 39.121 34.800 -0.476 0.831 1.593 C22 4DT 16 4DT N8 N4 N 0 1 Y N N 33.411 39.679 35.108 0.514 1.215 0.800 N8 4DT 17 4DT C11 C13 C 0 1 Y N N 34.431 39.526 34.247 0.292 1.518 -0.469 C11 4DT 18 4DT N4 N5 N 0 1 Y N N 34.358 38.858 33.098 -0.921 1.456 -0.997 N4 4DT 19 4DT N5 N6 N 0 1 N N N 35.614 40.072 34.674 1.355 1.916 -1.265 N5 4DT 20 4DT C12 C14 C 0 1 N N N 36.907 40.026 34.169 2.657 1.890 -0.756 C12 4DT 21 4DT C21 C15 C 0 1 N N N 37.369 39.109 33.190 3.188 0.631 -0.247 C21 4DT 22 4DT C20 C16 C 0 1 N N N 38.662 39.179 32.729 4.438 0.523 0.261 C20 4DT 23 4DT C15 C17 C 0 1 N N N 39.580 40.131 33.278 5.316 1.699 0.316 C15 4DT 24 4DT C14 C18 C 0 1 N N N 39.141 41.044 34.256 4.784 3.011 -0.206 C14 4DT 25 4DT C13 C19 C 0 1 N N N 37.805 41.001 34.686 3.375 3.023 -0.759 C13 4DT 26 4DT N7 N7 N 0 1 N N N 39.380 38.423 31.826 5.168 -0.531 0.798 N7 4DT 27 4DT N6 N8 N 0 1 N N N 40.678 38.861 31.773 6.424 -0.024 1.160 N6 4DT 28 4DT C16 C20 C 0 1 N N N 40.812 39.896 32.610 6.477 1.317 0.857 C16 4DT 29 4DT C17 C21 C 0 1 N N N 38.933 37.266 31.015 4.711 -1.914 0.956 C17 4DT 30 4DT C18 C22 C 0 1 N N N 38.541 37.683 29.590 5.058 -2.713 -0.302 C18 4DT 31 4DT C19 C23 C 0 1 N N N 37.898 36.551 28.775 4.581 -4.157 -0.137 C19 4DT 32 4DT O1 O1 O 0 1 N N N 38.873 35.705 28.183 4.905 -4.903 -1.312 O1 4DT 33 4DT H10 H1 H 0 1 N N N 32.926 34.610 31.843 -3.188 -1.933 -1.441 H10 4DT 34 4DT H9 H2 H 0 1 N N N 29.447 33.799 29.811 -6.376 -3.315 0.825 H9 4DT 35 4DT H8 H3 H 0 1 N N N 28.708 36.399 28.917 -7.261 -0.839 2.021 H8 4DT 36 4DT H7 H4 H 0 1 N N N 29.534 38.733 29.031 -6.707 1.548 2.061 H7 4DT 37 4DT H6 H5 H 0 1 N N N 31.515 39.310 30.386 -4.825 2.418 0.740 H6 4DT 38 4DT H__4 H6 H 0 0 N N N 34.179 36.699 29.907 -4.442 1.924 -2.268 H__4 4DT 39 4DT H__5 H7 H 0 0 N N N 35.055 38.049 30.704 -2.696 2.211 -2.455 H__5 4DT 40 4DT H__1 H8 H 0 0 N N N 36.180 35.877 31.120 -2.371 -0.169 -3.070 H__1 4DT 41 4DT H__2 H9 H 0 0 N N N 35.550 36.579 32.649 -4.118 -0.456 -2.884 H__2 4DT 42 4DT H__3 H10 H 0 0 N N N 34.673 35.229 31.851 -3.525 0.623 -4.169 H__3 4DT 43 4DT H24 H11 H 0 1 N N N 31.396 39.259 35.459 -0.285 0.587 2.628 H24 4DT 44 4DT H11 H12 H 0 1 N N N 35.529 40.609 35.514 1.196 2.213 -2.175 H11 4DT 45 4DT H23 H13 H 0 1 N N N 36.701 38.352 32.805 2.561 -0.248 -0.276 H23 4DT 46 4DT H13 H14 H 0 1 N N N 39.769 40.888 35.145 4.834 3.739 0.604 H13 4DT 47 4DT H1 H15 H 0 1 N N N 39.317 42.053 33.855 5.452 3.352 -0.997 H1 4DT 48 4DT H12 H16 H 0 1 N N N 37.455 41.715 35.417 2.950 3.936 -1.148 H12 4DT 49 4DT H15 H17 H 0 1 N N N 41.294 38.123 32.048 7.142 -0.538 1.562 H15 4DT 50 4DT H14 H18 H 0 1 N N N 41.718 40.466 32.756 7.327 1.962 1.028 H14 4DT 51 4DT H1_7 H19 H 0 0 N N N 38.062 36.805 31.503 5.203 -2.363 1.819 H1_7 4DT 52 4DT H1_6 H20 H 0 0 N N N 39.752 36.534 30.959 3.632 -1.925 1.107 H1_6 4DT 53 4DT H1_8 H21 H 0 0 N N N 39.447 38.019 29.064 4.566 -2.264 -1.165 H1_8 4DT 54 4DT H1_9 H22 H 0 0 N N N 37.825 38.515 29.655 6.138 -2.702 -0.453 H1_9 4DT 55 4DT H2_0 H23 H 0 0 N N N 37.280 36.992 27.979 5.073 -4.606 0.726 H2_0 4DT 56 4DT H2_1 H24 H 0 0 N N N 37.263 35.949 29.442 3.501 -4.168 0.014 H2_1 4DT 57 4DT H22 H25 H 0 1 N N N 38.440 35.019 27.689 4.631 -5.830 -1.277 H22 4DT 58 # 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 4DT O1 C19 SING N N 1 4DT C19 C18 SING N N 2 4DT C6 C5 DOUB Y N 3 4DT C6 C7 SING Y N 4 4DT C5 C4 SING Y N 5 4DT C18 C17 SING N N 6 4DT C7 N2 SING Y N 7 4DT C7 C9 DOUB Y N 8 4DT N2 N3 SING Y N 9 4DT C4 C3 DOUB Y N 10 4DT C9 C3 SING Y N 11 4DT C9 C8 SING Y N 12 4DT C3 N1 SING N N 13 4DT C2 N1 SING N N 14 4DT C2 C1 SING N N 15 4DT N3 C8 DOUB Y N 16 4DT C17 N7 SING N N 17 4DT N1 C10 SING N N 18 4DT N6 N7 SING N N 19 4DT N6 C16 SING N N 20 4DT N7 C20 SING N N 21 4DT C16 C15 DOUB N N 22 4DT C20 C21 DOUB N N 23 4DT C20 C15 SING N N 24 4DT C10 N4 DOUB Y N 25 4DT C10 C23 SING Y N 26 4DT N4 C11 SING Y N 27 4DT C21 C12 SING N N 28 4DT C15 C14 SING N N 29 4DT F1 C23 SING N N 30 4DT C23 C22 DOUB Y N 31 4DT C12 N5 SING N N 32 4DT C12 C13 DOUB N N 33 4DT C11 N5 SING N N 34 4DT C11 N8 DOUB Y N 35 4DT C14 C13 SING N N 36 4DT C22 N8 SING Y N 37 4DT C8 H10 SING N N 38 4DT N2 H9 SING N N 39 4DT C6 H8 SING N N 40 4DT C5 H7 SING N N 41 4DT C4 H6 SING N N 42 4DT C2 H__4 SING N N 43 4DT C2 H__5 SING N N 44 4DT C1 H__1 SING N N 45 4DT C1 H__2 SING N N 46 4DT C1 H__3 SING N N 47 4DT C22 H24 SING N N 48 4DT N5 H11 SING N N 49 4DT C21 H23 SING N N 50 4DT C14 H13 SING N N 51 4DT C14 H1 SING N N 52 4DT C13 H12 SING N N 53 4DT N6 H15 SING N N 54 4DT C16 H14 SING N N 55 4DT C17 H1_7 SING N N 56 4DT C17 H1_6 SING N N 57 4DT C18 H1_8 SING N N 58 4DT C18 H1_9 SING N N 59 4DT C19 H2_0 SING N N 60 4DT C19 H2_1 SING N N 61 4DT O1 H22 SING N N 62 # 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 4DT SMILES ACDLabs 12.01 "Fc3cnc(NC1=CCC=2C(=C1)N(NC=2)CCCO)nc3N(c5c4cnnc4ccc5)CC" 4DT InChI InChI 1.03 "InChI=1S/C23H25FN8O/c1-2-31(20-6-3-5-19-17(20)13-26-30-19)22-18(24)14-25-23(29-22)28-16-8-7-15-12-27-32(9-4-10-33)21(15)11-16/h3,5-6,8,11-14,27,33H,2,4,7,9-10H2,1H3,(H,26,30)(H,25,28,29)" 4DT InChIKey InChI 1.03 WTARZSVAAGFJEN-UHFFFAOYSA-N 4DT SMILES_CANONICAL CACTVS 3.385 "CCN(c1cccc2[nH]ncc12)c3nc(NC4=CCC5=CNN(CCCO)C5=C4)ncc3F" 4DT SMILES CACTVS 3.385 "CCN(c1cccc2[nH]ncc12)c3nc(NC4=CCC5=CNN(CCCO)C5=C4)ncc3F" 4DT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)NC4=CCC5=CNN(C5=C4)CCCO)F" 4DT SMILES "OpenEye OEToolkits" 1.9.2 "CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)NC4=CCC5=CNN(C5=C4)CCCO)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 4DT "SYSTEMATIC NAME" ACDLabs 12.01 "3-[6-({4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl}amino)-2,4-dihydro-1H-indazol-1-yl]propan-1-ol" 4DT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoranyl-pyrimidin-2-yl]amino]-2,4-dihydroindazol-1-yl]propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4DT "Create component" 2015-03-04 EBI 4DT "Initial release" 2015-10-14 RCSB #