data_LX9 # _chem_comp.id LX9 _chem_comp.name "6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 419.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LX9 _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 3KGA _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 LX9 N1 N1 N 0 1 Y N N 37.302 5.211 13.638 0.058 -0.326 -0.137 N1 LX9 1 LX9 N2 N2 N 0 1 Y N N 38.393 5.661 12.988 -0.110 1.023 -0.472 N2 LX9 2 LX9 C3 C3 C 0 1 Y N N 39.239 6.180 13.792 -1.394 1.279 -0.538 C3 LX9 3 LX9 C4 C4 C 0 1 Y N N 38.635 6.030 15.124 -2.093 0.083 -0.242 C4 LX9 4 LX9 C5 C5 C 0 1 Y N N 37.442 5.462 14.913 -1.162 -0.886 -0.000 C5 LX9 5 LX9 C7 C7 C 0 1 Y N N 39.109 6.493 16.485 -3.564 -0.085 -0.202 C7 LX9 6 LX9 C8 C8 C 0 1 Y N N 38.835 5.775 17.637 -4.348 0.812 0.526 C8 LX9 7 LX9 C10 C10 C 0 1 Y N N 39.243 6.255 18.874 -5.703 0.659 0.564 C10 LX9 8 LX9 C11 C11 C 0 1 Y N N 39.926 7.480 18.969 -6.309 -0.397 -0.127 C11 LX9 9 LX9 C12 C12 C 0 1 Y N N 40.184 8.214 17.820 -5.531 -1.297 -0.855 C12 LX9 10 LX9 C14 C14 C 0 1 Y N N 39.770 7.720 16.586 -4.164 -1.137 -0.897 C14 LX9 11 LX9 C16 C16 C 0 1 N N N 40.339 8.011 20.330 -7.778 -0.535 -0.067 C16 LX9 12 LX9 N17 N17 N 0 1 N N N 39.798 7.432 21.430 -8.521 0.519 0.326 N17 LX9 13 LX9 C19 C19 C 0 1 N N N 38.860 6.311 21.399 -7.904 1.806 0.635 C19 LX9 14 LX9 C22 C22 C 0 1 N N N 38.949 5.427 20.134 -6.566 1.615 1.345 C22 LX9 15 LX9 O25 O25 O 0 1 N N N 41.082 8.989 20.418 -8.310 -1.586 -0.369 O25 LX9 16 LX9 N26 N26 N 0 1 N N N 40.386 6.703 13.451 -1.971 2.513 -0.845 N26 LX9 17 LX9 C29 C29 C 0 1 Y N N 36.214 4.648 13.098 1.285 -0.984 0.023 C29 LX9 18 LX9 C30 C30 C 0 1 Y N N 35.796 5.116 11.848 2.470 -0.266 -0.039 C30 LX9 19 LX9 C32 C32 C 0 1 Y N N 34.645 4.598 11.245 3.687 -0.924 0.121 C32 LX9 20 LX9 C33 C33 C 0 1 Y N N 33.903 3.624 11.916 3.707 -2.301 0.343 C33 LX9 21 LX9 C35 C35 C 0 1 Y N N 34.316 3.155 13.167 2.522 -3.008 0.402 C35 LX9 22 LX9 C37 C37 C 0 1 Y N N 35.463 3.674 13.768 1.314 -2.355 0.249 C37 LX9 23 LX9 C39 C39 C 0 1 Y N N 34.192 5.106 9.919 4.958 -0.163 0.056 C39 LX9 24 LX9 C40 C40 C 0 1 Y N N 34.523 6.417 9.542 6.168 -0.826 0.217 C40 LX9 25 LX9 C42 C42 C 0 1 Y N N 34.057 6.862 8.305 7.357 -0.111 0.155 C42 LX9 26 LX9 N43 N43 N 0 1 Y N N 34.251 8.057 7.713 8.683 -0.467 0.271 N43 LX9 27 LX9 C45 C45 C 0 1 Y N N 33.666 8.100 6.542 9.475 0.639 0.129 C45 LX9 28 LX9 C47 C47 C 0 1 Y N N 33.038 6.934 6.274 8.713 1.725 -0.080 C47 LX9 29 LX9 C49 C49 C 0 1 Y N N 33.293 6.050 7.470 7.319 1.278 -0.071 C49 LX9 30 LX9 C50 C50 C 0 1 Y N N 32.938 4.746 7.820 6.093 1.929 -0.230 C50 LX9 31 LX9 C52 C52 C 0 1 Y N N 33.398 4.298 9.071 4.931 1.217 -0.172 C52 LX9 32 LX9 H5 H5 H 0 1 N N N 36.710 5.245 15.677 -1.365 -1.916 0.255 H5 LX9 33 LX9 H8 H8 H 0 1 N N N 38.302 4.838 17.573 -3.882 1.628 1.059 H8 LX9 34 LX9 H12 H12 H 0 1 N N N 40.701 9.160 17.882 -5.999 -2.112 -1.388 H12 LX9 35 LX9 H14 H14 H 0 1 N N N 39.963 8.295 15.692 -3.556 -1.828 -1.462 H14 LX9 36 LX9 HN17 HN17 H 0 0 N N N 40.058 7.797 22.324 -9.483 0.420 0.404 HN17 LX9 37 LX9 H19 H19 H 0 1 N N N 39.072 5.673 22.270 -7.743 2.357 -0.291 H19 LX9 38 LX9 H19A H19A H 0 0 N N N 37.842 6.724 21.448 -8.573 2.377 1.280 H19A LX9 39 LX9 H22 H22 H 0 1 N N N 37.988 4.909 19.998 -6.739 1.214 2.343 H22 LX9 40 LX9 H22A H22A H 0 0 N N N 39.760 4.696 20.272 -6.059 2.577 1.426 H22A LX9 41 LX9 HN26 HN26 H 0 0 N N N 40.502 6.635 12.460 -1.407 3.279 -1.034 HN26 LX9 42 LX9 HN2A HN2A H 0 0 N N N 40.408 7.665 13.724 -2.937 2.604 -0.869 HN2A LX9 43 LX9 H30 H30 H 0 1 N N N 36.366 5.883 11.345 2.449 0.800 -0.211 H30 LX9 44 LX9 H33 H33 H 0 1 N N N 33.004 3.230 11.466 4.649 -2.814 0.467 H33 LX9 45 LX9 H35 H35 H 0 1 N N N 33.745 2.388 13.670 2.540 -4.074 0.573 H35 LX9 46 LX9 H37 H37 H 0 1 N N N 35.770 3.327 14.744 0.390 -2.912 0.301 H37 LX9 47 LX9 H40 H40 H 0 1 N N N 35.114 7.054 10.183 6.185 -1.892 0.389 H40 LX9 48 LX9 H45 H45 H 0 1 N N N 33.683 8.953 5.880 10.554 0.639 0.178 H45 LX9 49 LX9 H47 H47 H 0 1 N N N 32.472 6.686 5.388 9.063 2.736 -0.226 H47 LX9 50 LX9 H50 H50 H 0 1 N N N 32.346 4.119 7.169 6.065 2.995 -0.402 H50 LX9 51 LX9 H52 H52 H 0 1 N N N 33.136 3.302 9.396 3.985 1.722 -0.296 H52 LX9 52 LX9 HN43 HN43 H 0 0 N N N 34.772 8.810 8.114 9.006 -1.367 0.431 HN43 LX9 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 LX9 N2 N1 SING Y N 1 LX9 C29 N1 SING Y N 2 LX9 N1 C5 SING Y N 3 LX9 N2 C3 DOUB Y N 4 LX9 N26 C3 SING N N 5 LX9 C3 C4 SING Y N 6 LX9 C5 C4 DOUB Y N 7 LX9 C4 C7 SING Y N 8 LX9 C5 H5 SING N N 9 LX9 C7 C14 DOUB Y N 10 LX9 C7 C8 SING Y N 11 LX9 C8 C10 DOUB Y N 12 LX9 C8 H8 SING N N 13 LX9 C10 C11 SING Y N 14 LX9 C10 C22 SING N N 15 LX9 C12 C11 DOUB Y N 16 LX9 C11 C16 SING N N 17 LX9 C14 C12 SING Y N 18 LX9 C12 H12 SING N N 19 LX9 C14 H14 SING N N 20 LX9 C16 O25 DOUB N N 21 LX9 C16 N17 SING N N 22 LX9 C19 N17 SING N N 23 LX9 N17 HN17 SING N N 24 LX9 C22 C19 SING N N 25 LX9 C19 H19 SING N N 26 LX9 C19 H19A SING N N 27 LX9 C22 H22 SING N N 28 LX9 C22 H22A SING N N 29 LX9 N26 HN26 SING N N 30 LX9 N26 HN2A SING N N 31 LX9 C30 C29 DOUB Y N 32 LX9 C29 C37 SING Y N 33 LX9 C32 C30 SING Y N 34 LX9 C30 H30 SING N N 35 LX9 C39 C32 SING Y N 36 LX9 C32 C33 DOUB Y N 37 LX9 C33 C35 SING Y N 38 LX9 C33 H33 SING N N 39 LX9 C35 C37 DOUB Y N 40 LX9 C35 H35 SING N N 41 LX9 C37 H37 SING N N 42 LX9 C52 C39 DOUB Y N 43 LX9 C40 C39 SING Y N 44 LX9 C42 C40 DOUB Y N 45 LX9 C40 H40 SING N N 46 LX9 C49 C42 SING Y N 47 LX9 N43 C42 SING Y N 48 LX9 C45 N43 SING Y N 49 LX9 C47 C45 DOUB Y N 50 LX9 C45 H45 SING N N 51 LX9 C47 C49 SING Y N 52 LX9 C47 H47 SING N N 53 LX9 C49 C50 DOUB Y N 54 LX9 C50 C52 SING Y N 55 LX9 C50 H50 SING N N 56 LX9 C52 H52 SING N N 57 LX9 N43 HN43 SING N N 58 # 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 LX9 SMILES_CANONICAL CACTVS 3.352 "Nc1nn(cc1c2ccc3C(=O)NCCc3c2)c4cccc(c4)c5ccc6cc[nH]c6c5" LX9 SMILES CACTVS 3.352 "Nc1nn(cc1c2ccc3C(=O)NCCc3c2)c4cccc(c4)c5ccc6cc[nH]c6c5" LX9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)n2cc(c(n2)N)c3ccc4c(c3)CCNC4=O)c5ccc6cc[nH]c6c5" LX9 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)n2cc(c(n2)N)c3ccc4c(c3)CCNC4=O)c5ccc6cc[nH]c6c5" LX9 InChI InChI 1.03 "InChI=1S/C26H21N5O/c27-25-23(19-6-7-22-20(12-19)9-11-29-26(22)32)15-31(30-25)21-3-1-2-17(13-21)18-5-4-16-8-10-28-24(16)14-18/h1-8,10,12-15,28H,9,11H2,(H2,27,30)(H,29,32)" LX9 InChIKey InChI 1.03 ZTKOUSVWVUFWQC-UHFFFAOYSA-N # 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 LX9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-[3-azanyl-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LX9 "Create component" 2009-11-04 RCSB LX9 "Modify aromatic_flag" 2011-06-04 RCSB LX9 "Modify descriptor" 2011-06-04 RCSB #