data_OKO # _chem_comp.id OKO _chem_comp.name "N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-26 _chem_comp.pdbx_modified_date 2015-09-11 _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 512.581 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OKO _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 5AE9 _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 OKO O2 O2 O 0 1 N N N -12.860 -32.862 18.832 6.114 -1.107 0.790 O2 OKO 1 OKO S S S 0 1 N N N -12.081 -32.691 20.017 6.833 -0.010 0.245 S OKO 2 OKO O1 O1 O 0 1 N N N -10.663 -32.838 19.940 8.160 0.278 0.664 O1 OKO 3 OKO C6 C6 C 0 1 N N N -12.686 -33.782 21.244 6.725 -0.014 -1.566 C6 OKO 4 OKO N1 N1 N 0 1 N N N -12.381 -31.183 20.532 5.961 1.320 0.708 N1 OKO 5 OKO C5 C5 C 0 1 Y N N -12.012 -30.583 21.766 4.604 1.416 0.380 C5 OKO 6 OKO C1 C1 C 0 1 Y N N -12.912 -29.814 22.527 4.039 2.652 0.059 C1 OKO 7 OKO O O O 0 1 N N N -14.138 -29.706 21.976 4.815 3.766 0.066 O OKO 8 OKO C C C 0 1 N N N -14.932 -28.585 22.350 4.180 5.001 -0.271 C OKO 9 OKO C4 C4 C 0 1 Y N N -10.729 -30.736 22.273 3.803 0.284 0.365 C4 OKO 10 OKO C3 C3 C 0 1 Y N N -10.387 -30.140 23.486 2.452 0.431 0.031 C3 OKO 11 OKO C2 C2 C 0 1 Y N N -11.373 -29.404 24.139 1.964 1.698 -0.272 C2 OKO 12 OKO N N N 0 1 Y N N -12.618 -29.236 23.679 2.758 2.751 -0.251 N OKO 13 OKO C7 C7 C 0 1 Y N N -9.019 -30.298 24.033 1.553 -0.749 -0.001 C7 OKO 14 OKO C23 C23 C 0 1 Y N N -8.415 -29.220 24.682 2.056 -2.008 0.303 C23 OKO 15 OKO C22 C22 C 0 1 Y N N -7.137 -29.358 25.195 1.220 -3.118 0.275 C22 OKO 16 OKO N5 N5 N 0 1 Y N N -6.344 -28.485 25.855 1.415 -4.455 0.520 N5 OKO 17 OKO N4 N4 N 0 1 Y N N -5.143 -29.046 26.184 0.192 -5.112 0.335 N4 OKO 18 OKO C21 C21 C 0 1 Y N N -5.180 -30.283 25.727 -0.723 -4.249 -0.004 C21 OKO 19 OKO C20 C20 C 0 1 Y N N -6.412 -30.555 25.088 -0.138 -2.966 -0.061 C20 OKO 20 OKO C9 C9 C 0 1 Y N N -7.012 -31.652 24.433 -0.643 -1.681 -0.369 C9 OKO 21 OKO C8 C8 C 0 1 Y N N -8.310 -31.505 23.914 0.206 -0.585 -0.331 C8 OKO 22 OKO C10 C10 C 0 1 Y N N -6.321 -32.938 24.279 -2.064 -1.507 -0.723 C10 OKO 23 OKO O4 O4 O 0 1 Y N N -4.995 -33.003 24.593 -2.659 -0.343 -1.035 O4 OKO 24 OKO C12 C12 C 0 1 Y N N -4.633 -34.310 24.351 -3.956 -0.602 -1.296 C12 OKO 25 OKO C11 C11 C 0 1 Y N N -5.737 -34.941 23.916 -4.138 -1.926 -1.140 C11 OKO 26 OKO N2 N2 N 0 1 Y N N -6.808 -34.071 23.870 -2.960 -2.465 -0.793 N2 OKO 27 OKO C13 C13 C 0 1 N N N -3.211 -34.642 24.622 -5.007 0.404 -1.689 C13 OKO 28 OKO N3 N3 N 0 1 N N N -2.406 -34.944 23.443 -5.657 0.931 -0.481 N3 OKO 29 OKO C19 C19 C 0 1 N N N -2.350 -33.835 22.477 -6.516 2.080 -0.803 C19 OKO 30 OKO C17 C17 C 0 1 N N R -1.596 -34.263 21.168 -7.124 2.633 0.488 C17 OKO 31 OKO C18 C18 C 0 1 N N N -1.525 -33.196 20.111 -8.082 3.778 0.152 C18 OKO 32 OKO O3 O3 O 0 1 N N N -0.244 -34.527 21.588 -7.841 1.591 1.156 O3 OKO 33 OKO C15 C15 C 0 1 N N S -0.138 -35.592 22.560 -7.035 0.457 1.485 C15 OKO 34 OKO C16 C16 C 0 1 N N N 1.255 -35.533 23.142 -7.902 -0.607 2.161 C16 OKO 35 OKO C14 C14 C 0 1 N N N -1.079 -35.431 23.822 -6.425 -0.118 0.204 C14 OKO 36 OKO H61C H61C H 0 0 N N N -12.096 -33.663 22.165 5.680 -0.087 -1.867 H61C OKO 37 OKO H62C H62C H 0 0 N N N -13.741 -33.551 21.452 7.152 0.909 -1.958 H62C OKO 38 OKO H63C H63C H 0 0 N N N -12.602 -34.819 20.886 7.277 -0.866 -1.961 H63C OKO 39 OKO H1 H1 H 0 1 N N N -11.974 -30.593 19.834 6.392 2.033 1.206 H1 OKO 40 OKO H4 H4 H 0 1 N N N -9.998 -31.315 21.729 4.212 -0.687 0.604 H4 OKO 41 OKO HC1 HC1 H 0 1 N N N -15.898 -28.628 21.826 3.770 4.936 -1.279 HC1 OKO 42 OKO HC2 HC2 H 0 1 N N N -15.103 -28.603 23.437 3.375 5.200 0.437 HC2 OKO 43 OKO HC3 HC3 H 0 1 N N N -14.408 -27.657 22.076 4.910 5.809 -0.227 HC3 OKO 44 OKO H2 H2 H 0 1 N N N -11.115 -28.938 25.079 0.923 1.820 -0.531 H2 OKO 45 OKO H23 H23 H 0 1 N N N -8.942 -28.283 24.783 3.099 -2.124 0.561 H23 OKO 46 OKO H8 H8 H 0 1 N N N -8.774 -32.341 23.411 -0.175 0.399 -0.561 H8 OKO 47 OKO H5 H5 H 0 1 N N N -6.604 -27.545 26.075 2.253 -4.871 0.775 H5 OKO 48 OKO H21 H21 H 0 1 N N N -4.374 -30.995 25.828 -1.759 -4.479 -0.209 H21 OKO 49 OKO H11 H11 H 0 1 N N N -5.780 -35.984 23.641 -5.067 -2.461 -1.275 H11 OKO 50 OKO H131 H131 H 0 0 N N N -2.753 -33.783 25.135 -4.540 1.223 -2.236 H131 OKO 51 OKO H132 H132 H 0 0 N N N -3.187 -35.520 25.284 -5.753 -0.078 -2.322 H132 OKO 52 OKO H191 H191 H 0 0 N N N -3.375 -33.532 22.218 -5.921 2.855 -1.287 H191 OKO 53 OKO H192 H192 H 0 0 N N N -1.821 -32.986 22.935 -7.313 1.761 -1.474 H192 OKO 54 OKO H141 H141 H 0 0 N N N -0.621 -34.715 24.520 -7.222 -0.472 -0.451 H141 OKO 55 OKO H142 H142 H 0 0 N N N -1.185 -36.408 24.316 -5.765 -0.948 0.456 H142 OKO 56 OKO H17 H17 H 0 1 N N N -2.066 -35.169 20.759 -6.329 3.002 1.136 H17 OKO 57 OKO H181 H181 H 0 0 N N N -0.983 -33.582 19.235 -8.877 3.408 -0.495 H181 OKO 58 OKO H182 H182 H 0 0 N N N -2.544 -32.907 19.813 -8.515 4.172 1.071 H182 OKO 59 OKO H183 H183 H 0 0 N N N -0.997 -32.318 20.511 -7.535 4.570 -0.361 H183 OKO 60 OKO H15 H15 H 0 1 N N N -0.316 -36.573 22.096 -6.238 0.762 2.163 H15 OKO 61 OKO H161 H161 H 0 0 N N N 1.375 -36.331 23.889 -8.698 -0.912 1.482 H161 OKO 62 OKO H162 H162 H 0 0 N N N 1.994 -35.669 22.339 -7.286 -1.471 2.412 H162 OKO 63 OKO H163 H163 H 0 0 N N N 1.411 -34.556 23.622 -8.338 -0.195 3.071 H163 OKO 64 # 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 OKO O2 S DOUB N N 1 OKO S O1 DOUB N N 2 OKO S C6 SING N N 3 OKO S N1 SING N N 4 OKO N1 C5 SING N N 5 OKO C5 C1 SING Y N 6 OKO C5 C4 DOUB Y N 7 OKO C1 O SING N N 8 OKO C1 N DOUB Y N 9 OKO O C SING N N 10 OKO C4 C3 SING Y N 11 OKO C3 C2 DOUB Y N 12 OKO C3 C7 SING N N 13 OKO C2 N SING Y N 14 OKO C7 C23 SING Y N 15 OKO C7 C8 DOUB Y N 16 OKO C23 C22 DOUB Y N 17 OKO C22 N5 SING Y N 18 OKO C22 C20 SING Y N 19 OKO N5 N4 SING Y N 20 OKO N4 C21 DOUB Y N 21 OKO C21 C20 SING Y N 22 OKO C20 C9 DOUB Y N 23 OKO C9 C8 SING Y N 24 OKO C9 C10 SING N N 25 OKO C10 O4 SING Y N 26 OKO C10 N2 DOUB Y N 27 OKO O4 C12 SING Y N 28 OKO C12 C11 DOUB Y N 29 OKO C12 C13 SING N N 30 OKO C11 N2 SING Y N 31 OKO C13 N3 SING N N 32 OKO N3 C19 SING N N 33 OKO N3 C14 SING N N 34 OKO C19 C17 SING N N 35 OKO C17 C18 SING N N 36 OKO C17 O3 SING N N 37 OKO O3 C15 SING N N 38 OKO C15 C16 SING N N 39 OKO C15 C14 SING N N 40 OKO C6 H61C SING N N 41 OKO C6 H62C SING N N 42 OKO C6 H63C SING N N 43 OKO N1 H1 SING N N 44 OKO C4 H4 SING N N 45 OKO C HC1 SING N N 46 OKO C HC2 SING N N 47 OKO C HC3 SING N N 48 OKO C2 H2 SING N N 49 OKO C23 H23 SING N N 50 OKO C8 H8 SING N N 51 OKO N5 H5 SING N N 52 OKO C21 H21 SING N N 53 OKO C11 H11 SING N N 54 OKO C13 H131 SING N N 55 OKO C13 H132 SING N N 56 OKO C19 H191 SING N N 57 OKO C19 H192 SING N N 58 OKO C14 H141 SING N N 59 OKO C14 H142 SING N N 60 OKO C17 H17 SING N N 61 OKO C18 H181 SING N N 62 OKO C18 H182 SING N N 63 OKO C18 H183 SING N N 64 OKO C15 H15 SING N N 65 OKO C16 H161 SING N N 66 OKO C16 H162 SING N N 67 OKO C16 H163 SING N N 68 # 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 OKO InChI InChI 1.03 "InChI=1S/C24H28N6O5S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28)/t14-,15+" OKO InChIKey InChI 1.03 NLUPPCTVKHDVIQ-GASCZTMLSA-N OKO SMILES_CANONICAL CACTVS 3.385 "COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[C@@H](C)O[C@@H](C)C5)cn4" OKO SMILES CACTVS 3.385 "COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[CH](C)O[CH](C)C5)cn4" OKO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1CN(C[C@@H](O1)C)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cc(c(nc5)OC)NS(=O)(=O)C" OKO SMILES "OpenEye OEToolkits" 1.7.6 "CC1CN(CC(O1)C)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cc(c(nc5)OC)NS(=O)(=O)C" # 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 OKO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OKO "Create component" 2015-08-26 EBI OKO "Initial release" 2015-09-16 RCSB #