data_BKJ # _chem_comp.id BKJ _chem_comp.name "1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-09 _chem_comp.pdbx_modified_date 2018-10-12 _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 456.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BKJ _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 6ALB _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 BKJ C14 C1 C 0 1 N N N 30.114 18.635 12.240 2.374 4.866 -0.926 C14 BKJ 1 BKJ C5 C2 C 0 1 N N N 26.691 13.587 13.697 5.048 -1.327 -0.401 C5 BKJ 2 BKJ C6 C3 C 0 1 N N N 27.669 14.459 12.913 4.494 0.085 -0.627 C6 BKJ 3 BKJ C7 C4 C 0 1 Y N N 29.060 14.269 13.458 3.116 0.170 -0.020 C7 BKJ 4 BKJ C8 C5 C 0 1 Y N N 29.450 13.314 14.329 2.351 -0.901 0.299 C8 BKJ 5 BKJ C9 C6 C 0 1 Y N N 30.830 13.514 14.541 1.141 -0.431 0.830 C9 BKJ 6 BKJ C12 C7 C 0 1 N N N 30.176 16.161 12.250 2.886 2.660 0.123 C12 BKJ 7 BKJ C13 C8 C 0 1 N N N 30.083 17.402 13.141 1.929 3.406 -0.811 C13 BKJ 8 BKJ C1 C9 C 0 1 N N N 27.295 9.850 14.173 5.419 -3.134 -2.580 C1 BKJ 9 BKJ C16 C10 C 0 1 N N N 31.594 17.498 10.694 3.320 4.831 1.277 C16 BKJ 10 BKJ C17 C11 C 0 1 N N N 31.496 16.170 11.468 2.913 3.369 1.481 C17 BKJ 11 BKJ C18 C12 C 0 1 Y N N 31.766 12.783 15.399 0.012 -1.265 1.305 C18 BKJ 12 BKJ C19 C13 C 0 1 Y N N 31.452 12.568 16.730 0.241 -2.335 2.153 C19 BKJ 13 BKJ C2 C14 C 0 1 N N N 26.700 11.169 13.754 4.162 -3.173 -1.750 C2 BKJ 14 BKJ C20 C15 C 0 1 Y N N 32.356 11.886 17.537 -0.812 -3.123 2.605 C20 BKJ 15 BKJ C21 C16 C 0 1 Y N N 33.539 11.431 17.025 -2.097 -2.867 2.227 C21 BKJ 16 BKJ C22 C17 C 0 1 Y N N 33.883 11.643 15.676 -2.373 -1.792 1.369 C22 BKJ 17 BKJ C23 C18 C 0 1 Y N N 32.984 12.335 14.835 -1.311 -0.973 0.903 C23 BKJ 18 BKJ C24 C19 C 0 1 Y N N 33.349 12.535 13.474 -1.607 0.100 0.051 C24 BKJ 19 BKJ C26 C20 C 0 1 Y N N 35.386 11.431 13.777 -3.869 -0.412 0.105 C26 BKJ 20 BKJ C27 C21 C 0 1 Y N N 35.099 11.189 15.115 -3.680 -1.489 0.952 C27 BKJ 21 BKJ C28 C22 C 0 1 Y N N 36.676 10.929 13.203 -5.242 -0.077 -0.347 C28 BKJ 22 BKJ C29 C23 C 0 1 Y N N 37.770 10.403 13.929 -6.434 -0.695 0.081 C29 BKJ 23 BKJ C32 C24 C 0 1 Y N N 37.031 10.882 11.877 -5.582 0.891 -1.247 C32 BKJ 24 BKJ C33 C25 C 0 1 N N N 39.043 10.121 10.554 -7.712 1.750 -2.248 C33 BKJ 25 BKJ C34 C26 C 0 1 N N N 28.521 12.282 14.923 2.783 -2.334 0.100 C34 BKJ 26 BKJ N10 N1 N 0 1 Y N N 31.226 14.539 13.839 1.188 0.888 0.829 N10 BKJ 27 BKJ N11 N2 N 0 1 Y N N 30.131 15.015 13.147 2.425 1.281 0.299 N11 BKJ 28 BKJ N25 N3 N 0 1 Y N N 34.506 12.089 13.002 -2.846 0.341 -0.302 N25 BKJ 29 BKJ N30 N4 N 0 1 Y N N 38.718 10.066 13.087 -7.432 -0.125 -0.540 N30 BKJ 30 BKJ N31 N5 N 0 1 Y N N 38.277 10.353 11.788 -6.923 0.873 -1.379 N31 BKJ 31 BKJ N4 N6 N 0 1 N N N 27.294 12.311 14.110 4.005 -2.312 -0.725 N4 BKJ 32 BKJ O15 O1 O 0 1 N N N 31.392 18.607 11.594 2.406 5.457 0.375 O15 BKJ 33 BKJ O3 O2 O 0 1 N N N 25.703 11.210 13.059 3.292 -3.979 -2.004 O3 BKJ 34 BKJ H1 H1 H 0 1 N N N 30.006 19.551 12.839 3.368 4.909 -1.370 H1 BKJ 35 BKJ H2 H2 H 0 1 N N N 29.306 18.587 11.495 1.671 5.412 -1.556 H2 BKJ 36 BKJ H3 H3 H 0 1 N N N 26.370 14.134 14.595 5.912 -1.487 -1.045 H3 BKJ 37 BKJ H4 H4 H 0 1 N N N 25.817 13.377 13.063 5.344 -1.441 0.642 H4 BKJ 38 BKJ H5 H5 H 0 1 N N N 27.378 15.515 13.011 5.149 0.815 -0.150 H5 BKJ 39 BKJ H6 H6 H 0 1 N N N 27.648 14.170 11.852 4.436 0.288 -1.696 H6 BKJ 40 BKJ H7 H7 H 0 1 N N N 29.329 16.142 11.548 3.888 2.658 -0.308 H7 BKJ 41 BKJ H8 H8 H 0 1 N N N 30.935 17.427 13.836 0.918 3.364 -0.405 H8 BKJ 42 BKJ H9 H9 H 0 1 N N N 29.143 17.381 13.713 1.946 2.941 -1.797 H9 BKJ 43 BKJ H10 H10 H 0 1 N N N 26.694 9.028 13.757 6.282 -3.323 -1.942 H10 BKJ 44 BKJ H11 H11 H 0 1 N N N 28.326 9.777 13.797 5.366 -3.897 -3.356 H11 BKJ 45 BKJ H12 H12 H 0 1 N N N 27.299 9.782 15.271 5.518 -2.152 -3.043 H12 BKJ 46 BKJ H13 H13 H 0 1 N N N 32.590 17.579 10.233 3.299 5.351 2.235 H13 BKJ 47 BKJ H14 H14 H 0 1 N N N 30.824 17.520 9.909 4.327 4.873 0.862 H14 BKJ 48 BKJ H15 H15 H 0 1 N N N 31.515 15.326 10.762 1.922 3.326 1.933 H15 BKJ 49 BKJ H16 H16 H 0 1 N N N 32.342 16.084 12.166 3.634 2.878 2.134 H16 BKJ 50 BKJ H17 H17 H 0 1 N N N 30.517 12.925 17.136 1.249 -2.560 2.468 H17 BKJ 51 BKJ H18 H18 H 0 1 N N N 32.121 11.714 18.577 -0.608 -3.952 3.266 H18 BKJ 52 BKJ H19 H19 H 0 1 N N N 34.224 10.898 17.668 -2.901 -3.492 2.588 H19 BKJ 53 BKJ H20 H20 H 0 1 N N N 32.673 13.059 12.814 -0.810 0.730 -0.316 H20 BKJ 54 BKJ H21 H21 H 0 1 N N N 35.807 10.652 15.729 -4.516 -2.092 1.274 H21 BKJ 55 BKJ H22 H22 H 0 1 N N N 37.817 10.296 15.003 -6.509 -1.500 0.798 H22 BKJ 56 BKJ H23 H23 H 0 1 N N N 36.422 11.210 11.047 -4.899 1.553 -1.760 H23 BKJ 57 BKJ H24 H24 H 0 1 N N N 40.021 9.685 10.805 -7.823 1.285 -3.228 H24 BKJ 58 BKJ H25 H25 H 0 1 N N N 38.489 9.428 9.904 -8.696 1.908 -1.807 H25 BKJ 59 BKJ H26 H26 H 0 1 N N N 39.191 11.076 10.030 -7.204 2.708 -2.356 H26 BKJ 60 BKJ H27 H27 H 0 1 N N N 28.291 12.534 15.969 2.995 -2.796 1.064 H27 BKJ 61 BKJ H28 H28 H 0 1 N N N 28.983 11.285 14.880 1.998 -2.891 -0.413 H28 BKJ 62 # 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 BKJ C33 N31 SING N N 1 BKJ C16 C17 SING N N 2 BKJ C16 O15 SING N N 3 BKJ C17 C12 SING N N 4 BKJ O15 C14 SING N N 5 BKJ N31 C32 SING Y N 6 BKJ N31 N30 SING Y N 7 BKJ C32 C28 DOUB Y N 8 BKJ C14 C13 SING N N 9 BKJ C12 C13 SING N N 10 BKJ C12 N11 SING N N 11 BKJ C6 C7 SING N N 12 BKJ C6 C5 SING N N 13 BKJ N25 C24 DOUB Y N 14 BKJ N25 C26 SING Y N 15 BKJ O3 C2 DOUB N N 16 BKJ N30 C29 DOUB Y N 17 BKJ N11 C7 SING Y N 18 BKJ N11 N10 SING Y N 19 BKJ C28 C26 SING N N 20 BKJ C28 C29 SING Y N 21 BKJ C7 C8 DOUB Y N 22 BKJ C24 C23 SING Y N 23 BKJ C5 N4 SING N N 24 BKJ C2 N4 SING N N 25 BKJ C2 C1 SING N N 26 BKJ C26 C27 DOUB Y N 27 BKJ N10 C9 DOUB Y N 28 BKJ N4 C34 SING N N 29 BKJ C8 C9 SING Y N 30 BKJ C8 C34 SING N N 31 BKJ C9 C18 SING N N 32 BKJ C23 C18 DOUB Y N 33 BKJ C23 C22 SING Y N 34 BKJ C27 C22 SING Y N 35 BKJ C18 C19 SING Y N 36 BKJ C22 C21 DOUB Y N 37 BKJ C19 C20 DOUB Y N 38 BKJ C21 C20 SING Y N 39 BKJ C14 H1 SING N N 40 BKJ C14 H2 SING N N 41 BKJ C5 H3 SING N N 42 BKJ C5 H4 SING N N 43 BKJ C6 H5 SING N N 44 BKJ C6 H6 SING N N 45 BKJ C12 H7 SING N N 46 BKJ C13 H8 SING N N 47 BKJ C13 H9 SING N N 48 BKJ C1 H10 SING N N 49 BKJ C1 H11 SING N N 50 BKJ C1 H12 SING N N 51 BKJ C16 H13 SING N N 52 BKJ C16 H14 SING N N 53 BKJ C17 H15 SING N N 54 BKJ C17 H16 SING N N 55 BKJ C19 H17 SING N N 56 BKJ C20 H18 SING N N 57 BKJ C21 H19 SING N N 58 BKJ C24 H20 SING N N 59 BKJ C27 H21 SING N N 60 BKJ C29 H22 SING N N 61 BKJ C32 H23 SING N N 62 BKJ C33 H24 SING N N 63 BKJ C33 H25 SING N N 64 BKJ C33 H26 SING N N 65 BKJ C34 H27 SING N N 66 BKJ C34 H28 SING N N 67 # 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 BKJ SMILES ACDLabs 12.01 "C6CC(n5c1CCN(C(C)=O)Cc1c(c2cccc3c2cnc(c3)c4cnn(c4)C)n5)CCO6" BKJ InChI InChI 1.03 "InChI=1S/C26H28N6O2/c1-17(33)31-9-6-25-23(16-31)26(29-32(25)20-7-10-34-11-8-20)21-5-3-4-18-12-24(27-14-22(18)21)19-13-28-30(2)15-19/h3-5,12-15,20H,6-11,16H2,1-2H3" BKJ InChIKey InChI 1.03 RPDQYBNAJDAGIK-UHFFFAOYSA-N BKJ SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2cc3cccc(c3cn2)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O" BKJ SMILES CACTVS 3.385 "Cn1cc(cn1)c2cc3cccc(c3cn2)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O" BKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCc2c(c(nn2C3CCOCC3)c4cccc5c4cnc(c5)c6cnn(c6)C)C1" BKJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCc2c(c(nn2C3CCOCC3)c4cccc5c4cnc(c5)c6cnn(c6)C)C1" # 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 BKJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one" BKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BKJ "Create component" 2017-08-09 RCSB BKJ "Initial release" 2018-10-17 RCSB #