data_HYZ # _chem_comp.id HYZ _chem_comp.name "N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 F N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-04 _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 446.523 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HYZ _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 2RGP _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 HYZ C1 C1 C 0 1 Y N N 14.718 40.116 97.099 -6.846 -1.517 2.043 C1 HYZ 1 HYZ C2 C2 C 0 1 Y N N 16.031 40.222 97.632 -7.403 -0.481 1.317 C2 HYZ 2 HYZ C3 C3 C 0 1 Y N N 16.878 39.076 97.686 -6.865 -0.126 0.094 C3 HYZ 3 HYZ N6 N6 N 0 1 N N N 13.967 33.258 86.949 5.053 2.928 1.245 N6 HYZ 4 HYZ C7 C7 C 0 1 N N N 17.323 36.558 97.260 -5.185 -0.418 -1.738 C7 HYZ 5 HYZ C8 C8 C 0 1 Y N N 15.585 33.760 95.994 -3.245 2.613 -1.336 C8 HYZ 6 HYZ C9 C9 C 0 1 Y N N 16.075 34.221 94.756 -2.194 1.611 -1.189 C9 HYZ 7 HYZ C10 C10 C 0 1 Y N N 16.840 35.358 95.070 -2.819 0.357 -1.326 C10 HYZ 8 HYZ C11 C11 C 0 1 Y N N 17.514 36.129 94.076 -2.059 -0.806 -1.232 C11 HYZ 9 HYZ C12 C12 C 0 1 Y N N 17.390 35.712 92.735 -0.715 -0.729 -1.008 C12 HYZ 10 HYZ C13 C13 C 0 1 Y N N 16.625 34.574 92.382 -0.084 0.508 -0.871 C13 HYZ 11 HYZ C14 C14 C 0 1 Y N N 15.965 33.817 93.403 -0.815 1.677 -0.960 C14 HYZ 12 HYZ C15 C15 C 0 1 Y N N 14.124 33.645 88.264 3.689 2.752 1.073 C15 HYZ 13 HYZ C16 C16 C 0 1 Y N N 15.391 33.719 88.896 3.206 1.716 0.279 C16 HYZ 14 HYZ C19 C19 C 0 1 N N N 16.644 33.395 88.186 4.150 0.765 -0.410 C19 HYZ 15 HYZ C20 C20 C 0 1 N N N 19.509 31.997 84.858 5.637 -3.562 -1.097 C20 HYZ 16 HYZ C21 C21 C 0 1 N N N 18.127 31.934 85.537 4.711 -2.641 -0.299 C21 HYZ 17 HYZ C22 C22 C 0 1 N N N 19.167 31.524 87.740 6.601 -1.403 0.576 C22 HYZ 18 HYZ C24 C24 C 0 1 N N N 20.554 31.190 85.635 6.978 -3.683 -0.370 C24 HYZ 19 HYZ C4 C4 C 0 1 Y N N 16.419 37.808 97.209 -5.770 -0.806 -0.404 C4 HYZ 20 HYZ C5 C5 C 0 1 Y N N 15.083 37.730 96.675 -5.210 -1.842 0.320 C5 HYZ 21 HYZ C6 C6 C 0 1 Y N N 14.256 38.869 96.625 -5.744 -2.195 1.548 C6 HYZ 22 HYZ F1 F1 F 0 1 N N N 13.011 38.756 96.118 -5.198 -3.207 2.257 F1 HYZ 23 HYZ N1 N1 N 0 1 Y N N 16.731 35.493 96.434 -4.153 0.603 -1.539 N1 HYZ 24 HYZ N2 N2 N 0 1 Y N N 15.971 34.519 97.019 -4.368 1.985 -1.538 N2 HYZ 25 HYZ N3 N3 N 0 1 N N N 16.525 34.248 91.037 1.296 0.565 -0.641 N3 HYZ 26 HYZ N4 N4 N 0 1 Y N N 12.954 33.963 88.911 2.822 3.568 1.669 N4 HYZ 27 HYZ C17 C17 C 0 1 Y N N 15.391 34.120 90.231 1.828 1.582 0.139 C17 HYZ 28 HYZ N5 N5 N 0 1 Y N N 14.212 34.444 90.892 1.027 2.443 0.765 N5 HYZ 29 HYZ C18 C18 C 0 1 Y N N 13.041 34.352 90.201 1.524 3.407 1.512 C18 HYZ 30 HYZ N7 N7 N 0 1 N N N 16.900 32.290 87.559 4.424 -0.377 0.472 N7 HYZ 31 HYZ N8 N8 N 0 1 N N N 18.146 32.344 86.984 5.334 -1.318 -0.161 N8 HYZ 32 HYZ C23 C23 C 0 1 N N N 20.573 31.596 87.112 7.583 -2.287 -0.196 C23 HYZ 33 HYZ H1 H1 H 0 1 N N N 14.077 40.984 97.057 -7.266 -1.794 2.999 H1 HYZ 34 HYZ H2 H2 H 0 1 N N N 16.389 41.173 97.997 -8.259 0.050 1.706 H2 HYZ 35 HYZ H3 H3 H 0 1 N N N 17.875 39.166 98.091 -7.301 0.683 -0.473 H3 HYZ 36 HYZ HN6 HN6 H 0 1 N N N 13.929 34.069 86.365 5.679 2.327 0.810 HN6 HYZ 37 HYZ HN6A HN6A H 0 0 N N N 14.740 32.686 86.675 5.383 3.652 1.799 HN6A HYZ 38 HYZ H7 H7 H 0 1 N N N 17.411 36.210 98.300 -4.742 -1.295 -2.210 H7 HYZ 39 HYZ H7A H7A H 0 1 N N N 18.322 36.811 96.874 -5.972 -0.019 -2.378 H7A HYZ 40 HYZ H8 H8 H 0 1 N N N 14.962 32.884 96.101 -3.115 3.683 -1.281 H8 HYZ 41 HYZ H11 H11 H 0 1 N N N 18.097 36.999 94.341 -2.534 -1.770 -1.336 H11 HYZ 42 HYZ H12 H12 H 0 1 N N N 17.890 36.273 91.959 -0.132 -1.635 -0.937 H12 HYZ 43 HYZ H14 H14 H 0 1 N N N 15.387 32.943 93.143 -0.326 2.634 -0.854 H14 HYZ 44 HYZ H19 H19 H 0 1 N N N 16.726 34.172 87.412 3.696 0.408 -1.335 H19 HYZ 45 HYZ H19A H19A H 0 0 N N N 17.337 33.307 89.036 5.083 1.280 -0.638 H19A HYZ 46 HYZ H20 H20 H 0 1 N N N 19.424 31.582 83.843 5.181 -4.548 -1.186 H20 HYZ 47 HYZ H20A H20A H 0 0 N N N 19.833 33.048 84.831 5.798 -3.144 -2.091 H20A HYZ 48 HYZ H21 H21 H 0 1 N N N 17.450 32.614 84.998 3.759 -2.541 -0.822 H21 HYZ 49 HYZ H21A H21A H 0 0 N N N 17.796 30.886 85.501 4.539 -3.066 0.689 H21A HYZ 50 HYZ H22 H22 H 0 1 N N N 19.227 31.907 88.769 7.023 -0.404 0.689 H22 HYZ 51 HYZ H22A H22A H 0 0 N N N 18.841 30.474 87.708 6.420 -1.834 1.560 H22A HYZ 52 HYZ H24 H24 H 0 1 N N N 20.307 30.121 85.561 6.823 -4.136 0.609 H24 HYZ 53 HYZ H24A H24A H 0 0 N N N 21.545 31.390 85.203 7.656 -4.303 -0.956 H24A HYZ 54 HYZ H5 H5 H 0 1 N N N 14.711 36.785 96.308 -4.355 -2.373 -0.069 H5 HYZ 55 HYZ HN3 HN3 H 0 1 N N N 17.396 34.079 90.575 1.880 -0.106 -1.028 HN3 HYZ 56 HYZ H18 H18 H 0 1 N N N 12.127 34.606 90.717 0.847 4.086 2.009 H18 HYZ 57 HYZ HN7 HN7 H 0 1 N N N 16.871 31.530 88.208 4.786 -0.068 1.362 HN7 HYZ 58 HYZ H23 H23 H 0 1 N N N 20.943 32.629 87.190 7.775 -1.849 -1.175 H23 HYZ 59 HYZ H23A H23A H 0 0 N N N 21.228 30.897 87.653 8.519 -2.362 0.359 H23A HYZ 60 # 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 HYZ C1 C2 DOUB Y N 1 HYZ C6 C1 SING Y N 2 HYZ C1 H1 SING N N 3 HYZ C2 C3 SING Y N 4 HYZ C2 H2 SING N N 5 HYZ C3 C4 DOUB Y N 6 HYZ C3 H3 SING N N 7 HYZ N6 C15 SING N N 8 HYZ N6 HN6 SING N N 9 HYZ N6 HN6A SING N N 10 HYZ N1 C7 SING N N 11 HYZ C4 C7 SING N N 12 HYZ C7 H7 SING N N 13 HYZ C7 H7A SING N N 14 HYZ C9 C8 SING Y N 15 HYZ C8 N2 DOUB Y N 16 HYZ C8 H8 SING N N 17 HYZ C14 C9 DOUB Y N 18 HYZ C9 C10 SING Y N 19 HYZ C11 C10 DOUB Y N 20 HYZ C10 N1 SING Y N 21 HYZ C12 C11 SING Y N 22 HYZ C11 H11 SING N N 23 HYZ C13 C12 DOUB Y N 24 HYZ C12 H12 SING N N 25 HYZ N3 C13 SING N N 26 HYZ C13 C14 SING Y N 27 HYZ C14 H14 SING N N 28 HYZ C15 C16 DOUB Y N 29 HYZ C15 N4 SING Y N 30 HYZ C19 C16 SING N N 31 HYZ C16 C17 SING Y N 32 HYZ N7 C19 SING N N 33 HYZ C19 H19 SING N N 34 HYZ C19 H19A SING N N 35 HYZ C20 C21 SING N N 36 HYZ C20 C24 SING N N 37 HYZ C20 H20 SING N N 38 HYZ C20 H20A SING N N 39 HYZ C21 N8 SING N N 40 HYZ C21 H21 SING N N 41 HYZ C21 H21A SING N N 42 HYZ N8 C22 SING N N 43 HYZ C23 C22 SING N N 44 HYZ C22 H22 SING N N 45 HYZ C22 H22A SING N N 46 HYZ C24 C23 SING N N 47 HYZ C24 H24 SING N N 48 HYZ C24 H24A SING N N 49 HYZ C4 C5 SING Y N 50 HYZ C5 C6 DOUB Y N 51 HYZ C5 H5 SING N N 52 HYZ F1 C6 SING N N 53 HYZ N1 N2 SING Y N 54 HYZ C17 N3 SING N N 55 HYZ N3 HN3 SING N N 56 HYZ N4 C18 DOUB Y N 57 HYZ C17 N5 DOUB Y N 58 HYZ C18 N5 SING Y N 59 HYZ C18 H18 SING N N 60 HYZ N8 N7 SING N N 61 HYZ N7 HN7 SING N N 62 HYZ C23 H23 SING N N 63 HYZ C23 H23A SING N N 64 # 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 HYZ SMILES ACDLabs 10.04 "Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(c4CNN5CCCCC5)N" HYZ SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1CNN5CCCCC5" HYZ SMILES CACTVS 3.341 "Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1CNN5CCCCC5" HYZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)F)Cn2c3ccc(cc3cn2)Nc4c(c(ncn4)N)CNN5CCCCC5" HYZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)F)Cn2c3ccc(cc3cn2)Nc4c(c(ncn4)N)CNN5CCCCC5" HYZ InChI InChI 1.03 "InChI=1S/C24H27FN8/c25-19-6-4-5-17(11-19)15-33-22-8-7-20(12-18(22)13-30-33)31-24-21(23(26)27-16-28-24)14-29-32-9-2-1-3-10-32/h4-8,11-13,16,29H,1-3,9-10,14-15H2,(H3,26,27,28,31)" HYZ InChIKey InChI 1.03 IMHOFYWDXRUQBM-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 HYZ "SYSTEMATIC NAME" ACDLabs 10.04 "N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine" HYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HYZ "Create component" 2007-12-04 RCSB HYZ "Modify aromatic_flag" 2011-06-04 RCSB HYZ "Modify descriptor" 2011-06-04 RCSB #