data_60E # _chem_comp.id 60E _chem_comp.name "2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H33 N9 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-07 _chem_comp.pdbx_modified_date 2016-09-02 _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 551.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 60E _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 5HCZ _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 60E C4 C1 C 0 1 N N N -49.306 -1.147 -21.212 6.460 2.078 1.207 C4 60E 1 60E C6 C2 C 0 1 Y N N -52.640 0.202 -20.783 3.158 1.675 -0.022 C6 60E 2 60E C11 C3 C 0 1 Y N N -53.036 0.921 -19.614 2.539 0.436 -0.297 C11 60E 3 60E C7 C4 C 0 1 Y N N -53.369 0.417 -21.964 2.346 2.766 0.281 C7 60E 4 60E C8 C5 C 0 1 Y N N -54.436 1.318 -21.965 0.974 2.589 0.305 C8 60E 5 60E C10 C6 C 0 1 Y N N -54.125 1.805 -19.698 1.148 0.347 -0.252 C10 60E 6 60E C12 C7 C 0 1 Y N N -52.137 0.490 -18.534 3.621 -0.507 -0.580 C12 60E 7 60E C3 C8 C 0 1 N N S -50.795 -1.471 -21.313 5.531 2.505 0.069 C3 60E 8 60E C1 C9 C 0 1 N N N -52.246 -3.480 -21.563 7.332 3.831 -1.045 C1 60E 9 60E C2 C10 C 0 1 N N N -50.985 -2.932 -20.906 6.344 2.675 -1.216 C2 60E 10 60E N5 N1 N 0 1 Y N N -51.562 -0.571 -20.430 4.505 1.479 -0.134 N5 60E 11 60E N9 N2 N 0 1 Y N N -54.775 1.960 -20.838 0.426 1.406 0.048 N9 60E 12 60E N13 N3 N 0 1 Y N N -51.273 -0.331 -19.078 4.750 0.144 -0.475 N13 60E 13 60E N14 N4 N 0 1 N N N -51.979 1.100 -17.281 3.476 -1.857 -0.905 N14 60E 14 60E C15 C11 C 0 1 N N N -51.427 0.313 -16.171 3.342 -2.681 0.310 C15 60E 15 60E C16 C12 C 0 1 N N N -51.943 1.519 -15.358 4.264 -3.713 -0.356 C16 60E 16 60E C17 C13 C 0 1 N N N -53.102 1.373 -16.376 4.788 -2.493 -1.125 C17 60E 17 60E C18 C14 C 0 1 N N N -52.254 1.288 -13.870 5.286 -4.343 0.592 C18 60E 18 60E C19 C15 C 0 1 N N N -50.959 0.939 -13.123 4.555 -5.062 1.728 C19 60E 19 60E C20 C16 C 0 1 N N N -52.798 2.590 -13.264 6.143 -5.349 -0.179 C20 60E 20 60E O21 O1 O 0 1 N N N -53.207 0.217 -13.710 6.124 -3.322 1.136 O21 60E 21 60E N22 N5 N 0 1 N N N -55.173 1.633 -23.122 0.151 3.672 0.606 N22 60E 22 60E C23 C17 C 0 1 Y N N -55.340 0.872 -24.271 -1.227 3.539 0.527 C23 60E 23 60E C24 C18 C 0 1 Y N N -56.545 0.990 -24.986 -2.058 4.645 0.720 C24 60E 24 60E C25 C19 C 0 1 Y N N -56.699 0.223 -26.133 -3.426 4.466 0.632 C25 60E 25 60E N26 N6 N 0 1 Y N N -55.728 -0.613 -26.507 -3.906 3.260 0.370 N26 60E 26 60E C27 C20 C 0 1 Y N N -54.584 -0.699 -25.821 -3.094 2.227 0.191 C27 60E 27 60E N28 N7 N 0 1 Y N N -54.392 0.039 -24.724 -1.776 2.358 0.262 N28 60E 28 60E C29 C21 C 0 1 Y N N -53.531 -1.656 -26.255 -3.673 0.894 -0.100 C29 60E 29 60E C30 C22 C 0 1 Y N N -53.401 -2.259 -27.522 -2.953 -0.300 -0.308 C30 60E 30 60E N31 N8 N 0 1 Y N N -52.382 -3.070 -27.480 -3.813 -1.256 -0.536 N31 60E 31 60E N32 N9 N 0 1 Y N N -51.824 -3.041 -26.191 -5.104 -0.717 -0.482 N32 60E 32 60E C33 C23 C 0 1 Y N N -52.554 -2.179 -25.457 -5.002 0.597 -0.210 C33 60E 33 60E S34 S1 S 0 1 N N N -50.519 -3.943 -25.645 -6.515 -1.554 -0.709 S34 60E 34 60E O35 O2 O 0 1 N N N -49.854 -3.107 -24.701 -7.434 -0.573 -1.170 O35 60E 35 60E O36 O3 O 0 1 N N N -49.871 -4.353 -26.847 -6.143 -2.652 -1.530 O36 60E 36 60E C37 C24 C 0 1 N N N -51.271 -5.373 -24.790 -6.973 -2.126 0.950 C37 60E 37 60E C38 C25 C 0 1 N N N -50.637 -6.756 -24.976 -8.215 -1.504 1.594 C38 60E 38 60E C39 C26 C 0 1 N N N -50.481 -6.022 -23.648 -8.258 -2.946 1.085 C39 60E 39 60E H1 H1 H 0 1 N N N -49.138 -0.099 -21.500 6.937 1.132 0.951 H1 60E 40 60E H2 H2 H 0 1 N N N -48.967 -1.302 -20.177 7.223 2.841 1.359 H2 60E 41 60E H3 H3 H 0 1 N N N -48.741 -1.807 -21.886 5.881 1.957 2.123 H3 60E 42 60E H4 H4 H 0 1 N N N -53.105 -0.112 -22.868 2.780 3.732 0.492 H4 60E 43 60E H5 H5 H 0 1 N N N -54.433 2.361 -18.825 0.662 -0.594 -0.461 H5 60E 44 60E H6 H6 H 0 1 N N N -51.123 -1.341 -22.355 5.053 3.451 0.325 H6 60E 45 60E H7 H7 H 0 1 N N N -52.385 -4.532 -21.271 7.911 3.952 -1.961 H7 60E 46 60E H8 H8 H 0 1 N N N -53.115 -2.891 -21.236 6.784 4.750 -0.838 H8 60E 47 60E H9 H9 H 0 1 N N N -52.148 -3.413 -22.657 8.005 3.614 -0.216 H9 60E 48 60E H10 H10 H 0 1 N N N -51.082 -2.999 -19.812 6.891 1.756 -1.424 H10 60E 49 60E H11 H11 H 0 1 N N N -50.115 -3.520 -21.233 5.670 2.892 -2.046 H11 60E 50 60E H12 H12 H 0 1 N N N -51.922 -0.649 -15.971 3.776 -2.220 1.198 H12 60E 51 60E H13 H13 H 0 1 N N N -50.336 0.170 -16.179 2.329 -3.048 0.478 H13 60E 52 60E H14 H14 H 0 1 N N N -51.347 2.428 -15.529 3.742 -4.444 -0.974 H14 60E 53 60E H15 H15 H 0 1 N N N -53.677 2.287 -16.585 5.001 -2.699 -2.174 H15 60E 54 60E H16 H16 H 0 1 N N N -53.794 0.536 -16.201 5.608 -1.981 -0.621 H16 60E 55 60E H17 H17 H 0 1 N N N -51.182 0.774 -12.059 3.915 -5.841 1.312 H17 60E 56 60E H18 H18 H 0 1 N N N -50.523 0.025 -13.552 5.283 -5.511 2.403 H18 60E 57 60E H19 H19 H 0 1 N N N -50.243 1.768 -13.223 3.944 -4.345 2.277 H19 60E 58 60E H20 H20 H 0 1 N N N -53.023 2.433 -12.199 6.665 -4.838 -0.988 H20 60E 59 60E H21 H21 H 0 1 N N N -52.044 3.385 -13.366 6.872 -5.798 0.496 H21 60E 60 60E H22 H22 H 0 1 N N N -53.716 2.885 -13.793 5.504 -6.128 -0.594 H22 60E 61 60E H23 H23 H 0 1 N N N -53.387 0.088 -12.786 6.620 -2.824 0.472 H23 60E 62 60E H24 H24 H 0 1 N N N -55.636 2.519 -23.116 0.542 4.519 0.870 H24 60E 63 60E H25 H25 H 0 1 N N N -57.327 1.657 -24.653 -1.641 5.618 0.933 H25 60E 64 60E H26 H26 H 0 1 N N N -57.602 0.303 -26.721 -4.096 5.301 0.776 H26 60E 65 60E H27 H27 H 0 1 N N N -54.035 -2.080 -28.378 -1.878 -0.406 -0.284 H27 60E 66 60E H28 H28 H 0 1 N N N -52.394 -1.942 -24.416 -5.821 1.291 -0.101 H28 60E 67 60E H29 H29 H 0 1 N N N -52.365 -5.305 -24.699 -6.141 -2.382 1.606 H29 60E 68 60E H30 H30 H 0 1 N N N -51.276 -7.649 -25.038 -8.199 -1.351 2.673 H30 60E 69 60E H31 H31 H 0 1 N N N -49.770 -6.878 -25.642 -8.755 -0.751 1.020 H31 60E 70 60E H32 H32 H 0 1 N N N -51.007 -6.387 -22.753 -8.827 -3.142 0.176 H32 60E 71 60E H33 H33 H 0 1 N N N -49.501 -5.615 -23.357 -8.271 -3.742 1.829 H33 60E 72 # 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 60E C30 N31 DOUB Y N 1 60E C30 C29 SING Y N 2 60E N31 N32 SING Y N 3 60E O36 S34 DOUB N N 4 60E N26 C25 DOUB Y N 5 60E N26 C27 SING Y N 6 60E C29 C27 SING N N 7 60E C29 C33 DOUB Y N 8 60E N32 S34 SING N N 9 60E N32 C33 SING Y N 10 60E C25 C24 SING Y N 11 60E C27 N28 DOUB Y N 12 60E S34 C37 SING N N 13 60E S34 O35 DOUB N N 14 60E C24 C23 DOUB Y N 15 60E C38 C37 SING N N 16 60E C38 C39 SING N N 17 60E C37 C39 SING N N 18 60E N28 C23 SING Y N 19 60E C23 N22 SING N N 20 60E N22 C8 SING N N 21 60E C8 C7 DOUB Y N 22 60E C8 N9 SING Y N 23 60E C7 C6 SING Y N 24 60E C1 C2 SING N N 25 60E C3 C4 SING N N 26 60E C3 C2 SING N N 27 60E C3 N5 SING N N 28 60E N9 C10 DOUB Y N 29 60E C6 N5 SING Y N 30 60E C6 C11 DOUB Y N 31 60E N5 N13 SING Y N 32 60E C10 C11 SING Y N 33 60E C11 C12 SING Y N 34 60E N13 C12 DOUB Y N 35 60E C12 N14 SING N N 36 60E N14 C17 SING N N 37 60E N14 C15 SING N N 38 60E C17 C16 SING N N 39 60E C15 C16 SING N N 40 60E C16 C18 SING N N 41 60E C18 O21 SING N N 42 60E C18 C20 SING N N 43 60E C18 C19 SING N N 44 60E C4 H1 SING N N 45 60E C4 H2 SING N N 46 60E C4 H3 SING N N 47 60E C7 H4 SING N N 48 60E C10 H5 SING N N 49 60E C3 H6 SING N N 50 60E C1 H7 SING N N 51 60E C1 H8 SING N N 52 60E C1 H9 SING N N 53 60E C2 H10 SING N N 54 60E C2 H11 SING N N 55 60E C15 H12 SING N N 56 60E C15 H13 SING N N 57 60E C16 H14 SING N N 58 60E C17 H15 SING N N 59 60E C17 H16 SING N N 60 60E C19 H17 SING N N 61 60E C19 H18 SING N N 62 60E C19 H19 SING N N 63 60E C20 H20 SING N N 64 60E C20 H21 SING N N 65 60E C20 H22 SING N N 66 60E O21 H23 SING N N 67 60E N22 H24 SING N N 68 60E C24 H25 SING N N 69 60E C25 H26 SING N N 70 60E C30 H27 SING N N 71 60E C33 H28 SING N N 72 60E C37 H29 SING N N 73 60E C38 H30 SING N N 74 60E C38 H31 SING N N 75 60E C39 H32 SING N N 76 60E C39 H33 SING N N 77 # 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 60E InChI InChI 1.03 "InChI=1S/C26H33N9O3S/c1-5-16(2)35-21-10-23(28-12-20(21)25(32-35)33-14-18(15-33)26(3,4)36)30-22-8-9-27-24(31-22)17-11-29-34(13-17)39(37,38)19-6-7-19/h8-13,16,18-19,36H,5-7,14-15H2,1-4H3,(H,27,28,30,31)/t16-/m0/s1" 60E InChIKey InChI 1.03 RDWYRIOEHIKPRE-INIZCTEOSA-N 60E SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)n1nc(N2CC(C2)C(C)(C)O)c3cnc(Nc4ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13" 60E SMILES CACTVS 3.385 "CC[CH](C)n1nc(N2CC(C2)C(C)(C)O)c3cnc(Nc4ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13" 60E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC[C@H](C)n1c2cc(ncc2c(n1)N3CC(C3)C(C)(C)O)Nc4ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6" 60E SMILES "OpenEye OEToolkits" 2.0.4 "CCC(C)n1c2cc(ncc2c(n1)N3CC(C3)C(C)(C)O)Nc4ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6" # 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 60E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-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 60E "Create component" 2016-01-07 RCSB 60E "Initial release" 2016-09-07 RCSB #