data_HKJ # _chem_comp.id HKJ _chem_comp.name "N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 F N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-09 _chem_comp.pdbx_modified_date 2019-04-26 _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 456.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HKJ _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 6E0R _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 HKJ C5 C1 C 0 1 Y N N 20.016 -9.320 -6.387 -1.302 0.366 -0.175 C5 HKJ 1 HKJ C6 C2 C 0 1 Y N N 20.517 -8.194 -5.734 -0.770 1.631 0.076 C6 HKJ 2 HKJ C7 C3 C 0 1 Y N N 21.825 -7.834 -5.927 0.567 1.759 0.344 C7 HKJ 3 HKJ C8 C4 C 0 1 Y N N 22.623 -8.611 -6.780 1.354 0.603 0.356 C8 HKJ 4 HKJ C10 C5 C 0 1 Y N N 24.191 -9.605 -8.065 2.951 -0.987 0.470 C10 HKJ 5 HKJ C13 C6 C 0 1 Y N N 21.792 -12.355 -8.951 2.575 -3.950 0.050 C13 HKJ 6 HKJ C15 C7 C 0 1 N N N 21.141 -14.491 -10.184 2.705 -6.480 -0.237 C15 HKJ 7 HKJ C24 C8 C 0 1 N N N 24.471 -5.827 -6.496 4.118 2.559 -0.523 C24 HKJ 8 HKJ C28 C9 C 0 1 Y N N 17.929 -11.019 -8.080 -4.937 1.031 -0.167 C28 HKJ 9 HKJ C1 C10 C 0 1 N N N 17.024 -11.449 -5.802 -3.449 2.082 -1.849 C1 HKJ 10 HKJ C12 C11 C 0 1 Y N N 22.877 -11.463 -8.969 1.574 -2.968 -0.021 C12 HKJ 11 HKJ C14 C12 C 0 1 Y N N 22.039 -13.325 -9.860 2.001 -5.148 -0.205 C14 HKJ 12 HKJ C19 C13 C 0 1 Y N N 22.050 -9.736 -7.405 0.759 -0.645 0.095 C19 HKJ 13 HKJ C2 C14 C 0 1 N N S 18.257 -11.041 -6.610 -3.515 1.430 -0.467 C2 HKJ 14 HKJ C25 C15 C 0 1 N N N 24.471 -5.457 -5.002 5.240 3.613 -0.476 C25 HKJ 15 HKJ C27 C16 C 0 1 N N N 25.376 -4.596 -6.684 4.922 1.919 -1.671 C27 HKJ 16 HKJ C29 C17 C 0 1 Y N N 17.855 -12.204 -8.789 -5.807 1.959 0.371 C29 HKJ 17 HKJ C30 C18 C 0 1 Y N N 17.554 -12.156 -10.141 -7.114 1.583 0.643 C30 HKJ 18 HKJ C31 C19 C 0 1 Y N N 17.341 -10.915 -10.727 -7.498 0.279 0.361 C31 HKJ 19 HKJ C33 C20 C 0 1 Y N N 17.433 -9.774 -9.951 -6.569 -0.595 -0.179 C33 HKJ 20 HKJ C9 C21 C 0 1 Y N N 24.022 -8.564 -7.237 2.775 0.337 0.594 C9 HKJ 21 HKJ F32 F1 F 0 1 N N N 17.045 -10.819 -12.040 -8.761 -0.131 0.609 F32 HKJ 22 HKJ N11 N1 N 0 1 Y N N 23.029 -10.317 -8.176 1.754 -1.591 0.175 N11 HKJ 23 HKJ N16 N2 N 0 1 Y N N 23.231 -13.059 -10.435 0.686 -4.938 -0.423 N16 HKJ 24 HKJ N18 N3 N 0 1 Y N N 23.740 -11.890 -9.859 0.440 -3.565 -0.303 N18 HKJ 25 HKJ N20 N4 N 0 1 Y N N 20.779 -10.043 -7.183 -0.544 -0.716 -0.154 N20 HKJ 26 HKJ N34 N5 N 0 1 Y N N 17.721 -9.860 -8.669 -5.337 -0.199 -0.428 N34 HKJ 27 HKJ N4 N6 N 0 1 N N N 18.692 -9.703 -6.198 -2.659 0.241 -0.446 N4 HKJ 28 HKJ O22 O1 O 0 1 N N N 25.895 -7.928 -5.661 5.203 0.763 1.125 O22 HKJ 29 HKJ O23 O2 O 0 1 N N N 26.035 -7.303 -8.040 3.475 2.273 2.050 O23 HKJ 30 HKJ O26 O3 O 0 1 N N N 24.792 -4.126 -5.453 5.507 3.226 -1.839 O26 HKJ 31 HKJ S21 S1 S 0 1 N N N 25.292 -7.406 -6.837 4.017 1.530 0.967 S21 HKJ 32 HKJ H1 H1 H 0 1 N N N 19.881 -7.612 -5.083 -1.407 2.503 0.058 H1 HKJ 33 HKJ H2 H2 H 0 1 N N N 22.235 -6.967 -5.431 1.003 2.727 0.541 H2 HKJ 34 HKJ H3 H3 H 0 1 N N N 25.113 -9.847 -8.572 3.893 -1.502 0.585 H3 HKJ 35 HKJ H4 H4 H 0 1 N N N 20.917 -12.279 -8.323 3.620 -3.778 0.265 H4 HKJ 36 HKJ H5 H5 H 0 1 N N N 21.396 -15.342 -9.535 2.688 -6.924 0.758 H5 HKJ 37 HKJ H6 H6 H 0 1 N N N 20.092 -14.204 -10.017 2.199 -7.141 -0.939 H6 HKJ 38 HKJ H7 H7 H 0 1 N N N 21.279 -14.779 -11.237 3.739 -6.337 -0.553 H7 HKJ 39 HKJ H8 H8 H 0 1 N N N 23.492 -5.771 -6.994 3.152 2.958 -0.832 H8 HKJ 40 HKJ H9 H9 H 0 1 N N N 17.275 -11.462 -4.731 -3.793 1.374 -2.602 H9 HKJ 41 HKJ H10 H10 H 0 1 N N N 16.214 -10.727 -5.980 -4.085 2.967 -1.864 H10 HKJ 42 HKJ H11 H11 H 0 1 N N N 16.697 -12.452 -6.114 -2.420 2.371 -2.065 H11 HKJ 43 HKJ H12 H12 H 0 1 N N N 19.062 -11.768 -6.428 -3.171 2.139 0.287 H12 HKJ 44 HKJ H13 H13 H 0 1 N N N 23.499 -5.557 -4.496 4.880 4.637 -0.371 H13 HKJ 45 HKJ H14 H14 H 0 1 N N N 25.250 -5.947 -4.400 6.045 3.371 0.219 H14 HKJ 46 HKJ H15 H15 H 0 1 N N N 26.456 -4.799 -6.641 5.630 1.158 -1.343 H15 HKJ 47 HKJ H16 H16 H 0 1 N N N 25.153 -3.984 -7.570 4.309 1.599 -2.513 H16 HKJ 48 HKJ H17 H17 H 0 1 N N N 18.029 -13.150 -8.298 -5.474 2.965 0.579 H17 HKJ 49 HKJ H18 H18 H 0 1 N N N 17.487 -13.062 -10.725 -7.816 2.288 1.064 H18 HKJ 50 HKJ H19 H19 H 0 1 N N N 17.267 -8.806 -10.400 -6.859 -1.611 -0.402 H19 HKJ 51 HKJ H20 H20 H 0 1 N N N 23.673 -13.603 -11.148 0.027 -5.620 -0.630 H20 HKJ 52 HKJ H21 H21 H 0 1 N N N 18.126 -9.047 -6.698 -3.040 -0.633 -0.622 H21 HKJ 53 # # 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 HKJ F32 C31 SING N N 1 HKJ C31 C30 DOUB Y N 2 HKJ C31 C33 SING Y N 3 HKJ N16 C14 SING Y N 4 HKJ N16 N18 SING Y N 5 HKJ C15 C14 SING N N 6 HKJ C30 C29 SING Y N 7 HKJ C33 N34 DOUB Y N 8 HKJ C14 C13 DOUB Y N 9 HKJ N18 C12 DOUB Y N 10 HKJ C12 C13 SING Y N 11 HKJ C12 N11 SING N N 12 HKJ C29 C28 DOUB Y N 13 HKJ N34 C28 SING Y N 14 HKJ N11 C10 SING Y N 15 HKJ N11 C19 SING Y N 16 HKJ C28 C2 SING N N 17 HKJ C10 C9 DOUB Y N 18 HKJ O23 S21 DOUB N N 19 HKJ C19 N20 DOUB Y N 20 HKJ C19 C8 SING Y N 21 HKJ C9 S21 SING N N 22 HKJ C9 C8 SING Y N 23 HKJ N20 C5 SING Y N 24 HKJ S21 C24 SING N N 25 HKJ S21 O22 DOUB N N 26 HKJ C8 C7 DOUB Y N 27 HKJ C27 C24 SING N N 28 HKJ C27 O26 SING N N 29 HKJ C2 N4 SING N N 30 HKJ C2 C1 SING N N 31 HKJ C24 C25 SING N N 32 HKJ C5 N4 SING N N 33 HKJ C5 C6 DOUB Y N 34 HKJ C7 C6 SING Y N 35 HKJ O26 C25 SING N N 36 HKJ C6 H1 SING N N 37 HKJ C7 H2 SING N N 38 HKJ C10 H3 SING N N 39 HKJ C13 H4 SING N N 40 HKJ C15 H5 SING N N 41 HKJ C15 H6 SING N N 42 HKJ C15 H7 SING N N 43 HKJ C24 H8 SING N N 44 HKJ C1 H9 SING N N 45 HKJ C1 H10 SING N N 46 HKJ C1 H11 SING N N 47 HKJ C2 H12 SING N N 48 HKJ C25 H13 SING N N 49 HKJ C25 H14 SING N N 50 HKJ C27 H15 SING N N 51 HKJ C27 H16 SING N N 52 HKJ C29 H17 SING N N 53 HKJ C30 H18 SING N N 54 HKJ C33 H19 SING N N 55 HKJ N16 H20 SING N N 56 HKJ N4 H21 SING N N 57 # # 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 HKJ SMILES ACDLabs 12.01 "c2(NC(c1ccc(cn1)F)C)ccc3c(n2)n(cc3S(C4COC4)(=O)=O)c5cc(C)nn5" HKJ InChI InChI 1.03 "InChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1" HKJ InChIKey InChI 1.03 NNWRFTLSEJKLQI-ZDUSSCGKSA-N HKJ SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ccc2c(n1)n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5" HKJ SMILES CACTVS 3.385 "C[CH](Nc1ccc2c(n1)n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5" HKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c4ccc(cn4)F)S(=O)(=O)C5COC5" HKJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc(cn4)F)S(=O)(=O)C5COC5" # # 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 HKJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine" HKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S})-1-(5-fluoranylpyridin-2-yl)ethyl]-1-(5-methyl-1~{H}-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-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 HKJ "Create component" 2018-07-09 RCSB HKJ "Initial release" 2019-05-01 RCSB ##