data_4DK # _chem_comp.id 4DK _chem_comp.name "3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N7 O2" _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 2015-09-25 _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 441.485 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4DK _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 4YJQ _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 4DK C01 C1 C 0 1 N N N 40.808 38.115 31.214 7.411 -1.025 0.964 C01 4DK 1 4DK C05 C2 C 0 1 Y N N 39.449 38.085 30.586 6.750 0.309 0.732 C05 4DK 2 4DK N06 N1 N 0 1 Y N N 39.243 37.395 29.403 7.233 1.507 1.094 N06 4DK 3 4DK C07 C3 C 0 1 Y N N 37.992 37.563 29.164 6.392 2.431 0.724 C07 4DK 4 4DK O09 O1 O 0 1 Y N N 37.328 38.297 30.091 5.347 1.853 0.115 O09 4DK 5 4DK C10 C4 C 0 1 Y N N 38.290 38.628 30.997 5.560 0.518 0.114 C10 4DK 6 4DK C11 C5 C 0 1 Y N N 37.853 39.414 32.150 4.670 -0.515 -0.458 C11 4DK 7 4DK C12 C6 C 0 1 Y N N 38.744 40.266 32.787 5.191 -1.502 -1.297 C12 4DK 8 4DK C14 C7 C 0 1 Y N N 38.353 40.980 33.900 4.359 -2.465 -1.829 C14 4DK 9 4DK C16 C8 C 0 1 Y N N 37.063 40.856 34.396 3.008 -2.457 -1.535 C16 4DK 10 4DK C18 C9 C 0 1 Y N N 36.161 39.989 33.783 2.480 -1.479 -0.700 C18 4DK 11 4DK N19 N2 N 0 1 N N N 34.879 39.895 34.375 1.113 -1.475 -0.405 N19 4DK 12 4DK C21 C10 C 0 1 Y N N 33.705 39.379 33.910 0.446 -0.275 -0.225 C21 4DK 13 4DK N22 N3 N 0 1 Y N N 32.680 39.486 34.775 1.091 0.862 -0.445 N22 4DK 14 4DK C23 C11 C 0 1 Y N N 31.511 38.973 34.356 0.487 2.030 -0.283 C23 4DK 15 4DK C25 C12 C 0 1 Y N N 31.336 38.378 33.133 -0.833 2.058 0.122 C25 4DK 16 4DK C27 C13 C 0 1 Y N N 32.451 38.367 32.302 -1.487 0.844 0.347 C27 4DK 17 4DK N28 N4 N 0 1 Y N N 33.644 38.832 32.694 -0.822 -0.291 0.160 N28 4DK 18 4DK N29 N5 N 0 1 N N N 32.370 37.848 31.007 -2.813 0.824 0.749 N29 4DK 19 4DK C30 C14 C 0 1 N N N 33.561 37.822 30.133 -3.568 2.076 0.847 C30 4DK 20 4DK C33 C15 C 0 1 N N N 34.199 36.446 30.022 -4.246 2.368 -0.494 C33 4DK 21 4DK C36 C16 C 0 1 N N N 34.897 36.008 31.271 -5.034 3.676 -0.392 C36 4DK 22 4DK O39 O2 O 0 1 N N N 35.539 34.652 31.203 -5.667 3.949 -1.644 O39 4DK 23 4DK C41 C17 C 0 1 Y N N 31.173 37.323 30.447 -3.429 -0.388 1.061 C41 4DK 24 4DK C42 C18 C 0 1 Y N N 30.434 38.034 29.509 -3.398 -0.872 2.355 C42 4DK 25 4DK C44 C19 C 0 1 Y N N 29.328 37.462 28.903 -4.014 -2.075 2.671 C44 4DK 26 4DK C46 C20 C 0 1 Y N N 28.886 36.203 29.255 -4.666 -2.806 1.705 C46 4DK 27 4DK C48 C21 C 0 1 Y N N 29.600 35.509 30.222 -4.712 -2.342 0.392 C48 4DK 28 4DK N49 N6 N 0 1 Y N N 29.406 34.282 30.771 -5.266 -2.826 -0.765 N49 4DK 29 4DK N51 N7 N 0 1 Y N N 30.347 33.997 31.714 -4.989 -1.917 -1.794 N51 4DK 30 4DK C52 C22 C 0 1 Y N N 31.137 35.050 31.765 -4.302 -0.917 -1.323 C52 4DK 31 4DK C54 C23 C 0 1 Y N N 30.741 36.037 30.838 -4.091 -1.124 0.061 C54 4DK 32 4DK C55 C24 C 0 1 Y N N 36.562 39.267 32.665 3.309 -0.510 -0.156 C55 4DK 33 4DK H02 H1 H 0 1 N N N 41.511 37.537 30.596 7.982 -1.307 0.079 H02 4DK 34 4DK H04 H2 H 0 1 N N N 41.155 39.156 31.287 8.082 -0.955 1.821 H04 4DK 35 4DK H03 H3 H 0 1 N N N 40.756 37.674 32.221 6.649 -1.779 1.160 H03 4DK 36 4DK H08 H4 H 0 1 N N N 37.506 37.151 28.292 6.516 3.492 0.883 H08 4DK 37 4DK H13 H5 H 0 1 N N N 39.750 40.371 32.409 6.246 -1.511 -1.529 H13 4DK 38 4DK H15 H6 H 0 1 N N N 39.055 41.640 34.389 4.764 -3.227 -2.478 H15 4DK 39 4DK H17 H7 H 0 1 N N N 36.758 41.432 35.257 2.361 -3.213 -1.955 H17 4DK 40 4DK H20 H8 H 0 1 N N N 34.824 40.274 35.299 0.631 -2.314 -0.327 H20 4DK 41 4DK H24 H9 H 0 1 N N N 30.661 39.033 35.020 1.022 2.950 -0.465 H24 4DK 42 4DK H26 H10 H 0 1 N N N 30.393 37.946 32.834 -1.348 2.997 0.262 H26 4DK 43 4DK H32 H11 H 0 1 N N N 34.307 38.520 30.540 -4.327 1.983 1.624 H32 4DK 44 4DK H31 H12 H 0 1 N N N 33.262 38.150 29.126 -2.889 2.891 1.097 H31 4DK 45 4DK H34 H13 H 0 1 N N N 33.411 35.715 29.789 -3.487 2.461 -1.271 H34 4DK 46 4DK H35 H14 H 0 1 N N N 34.933 36.468 29.203 -4.924 1.553 -0.744 H35 4DK 47 4DK H38 H15 H 0 1 N N N 35.681 36.745 31.499 -5.792 3.583 0.386 H38 4DK 48 4DK H37 H16 H 0 1 N N N 34.159 35.994 32.086 -4.355 4.491 -0.142 H37 4DK 49 4DK H40 H17 H 0 1 N N N 35.956 34.457 32.034 -6.185 4.765 -1.652 H40 4DK 50 4DK H43 H18 H 0 1 N N N 30.725 39.041 29.250 -2.891 -0.310 3.125 H43 4DK 51 4DK H45 H19 H 0 1 N N N 28.800 38.013 28.139 -3.982 -2.440 3.687 H45 4DK 52 4DK H47 H20 H 0 1 N N N 28.011 35.771 28.792 -5.141 -3.740 1.964 H47 4DK 53 4DK H50 H21 H 0 1 N N N 28.663 33.663 30.514 -5.764 -3.654 -0.855 H50 4DK 54 4DK H53 H22 H 0 1 N N N 31.981 35.146 32.432 -3.951 -0.070 -1.894 H53 4DK 55 4DK H56 H23 H 0 1 N N N 35.870 38.587 32.190 2.901 0.248 0.496 H56 4DK 56 # 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 4DK C44 C46 DOUB Y N 1 4DK C44 C42 SING Y N 2 4DK C07 N06 DOUB Y N 3 4DK C07 O09 SING Y N 4 4DK C46 C48 SING Y N 5 4DK N06 C05 SING Y N 6 4DK C42 C41 DOUB Y N 7 4DK C33 C30 SING N N 8 4DK C33 C36 SING N N 9 4DK O09 C10 SING Y N 10 4DK C30 N29 SING N N 11 4DK C48 N49 SING Y N 12 4DK C48 C54 DOUB Y N 13 4DK C41 C54 SING Y N 14 4DK C41 N29 SING N N 15 4DK C05 C10 DOUB Y N 16 4DK C05 C01 SING N N 17 4DK N49 N51 SING Y N 18 4DK C54 C52 SING Y N 19 4DK C10 C11 SING N N 20 4DK N29 C27 SING N N 21 4DK O39 C36 SING N N 22 4DK N51 C52 DOUB Y N 23 4DK C11 C55 DOUB Y N 24 4DK C11 C12 SING Y N 25 4DK C27 N28 DOUB Y N 26 4DK C27 C25 SING Y N 27 4DK C55 C18 SING Y N 28 4DK N28 C21 SING Y N 29 4DK C12 C14 DOUB Y N 30 4DK C25 C23 DOUB Y N 31 4DK C18 N19 SING N N 32 4DK C18 C16 DOUB Y N 33 4DK C14 C16 SING Y N 34 4DK C21 N19 SING N N 35 4DK C21 N22 DOUB Y N 36 4DK C23 N22 SING Y N 37 4DK C01 H02 SING N N 38 4DK C01 H04 SING N N 39 4DK C01 H03 SING N N 40 4DK C07 H08 SING N N 41 4DK C12 H13 SING N N 42 4DK C14 H15 SING N N 43 4DK C16 H17 SING N N 44 4DK N19 H20 SING N N 45 4DK C23 H24 SING N N 46 4DK C25 H26 SING N N 47 4DK C30 H32 SING N N 48 4DK C30 H31 SING N N 49 4DK C33 H34 SING N N 50 4DK C33 H35 SING N N 51 4DK C36 H38 SING N N 52 4DK C36 H37 SING N N 53 4DK O39 H40 SING N N 54 4DK C42 H43 SING N N 55 4DK C44 H45 SING N N 56 4DK C46 H47 SING N N 57 4DK N49 H50 SING N N 58 4DK C52 H53 SING N N 59 4DK C55 H56 SING N N 60 # 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 4DK SMILES ACDLabs 12.01 "Cc1c(ocn1)c2cc(ccc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5" 4DK InChI InChI 1.03 "InChI=1S/C24H23N7O2/c1-16-23(33-15-26-16)17-5-2-6-18(13-17)28-24-25-10-9-22(29-24)31(11-4-12-32)21-8-3-7-20-19(21)14-27-30-20/h2-3,5-10,13-15,32H,4,11-12H2,1H3,(H,27,30)(H,25,28,29)" 4DK InChIKey InChI 1.03 ONJMWLWJHWIOQJ-UHFFFAOYSA-N 4DK SMILES_CANONICAL CACTVS 3.385 "Cc1ncoc1c2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)c2" 4DK SMILES CACTVS 3.385 "Cc1ncoc1c2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)c2" 4DK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(ocn1)c2cccc(c2)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5" 4DK SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(ocn1)c2cccc(c2)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5" # 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 4DK "SYSTEMATIC NAME" ACDLabs 12.01 "3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol" 4DK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[1H-indazol-4-yl-[2-[[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino]pyrimidin-4-yl]amino]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 4DK "Create component" 2015-03-04 EBI 4DK "Initial release" 2015-09-30 RCSB #