data_5Y8 # _chem_comp.id 5Y8 _chem_comp.name "8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 Cl N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-05 _chem_comp.pdbx_modified_date 2016-01-29 _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 410.900 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5Y8 _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 5HBJ _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 5Y8 C1 C1 C 0 1 N N N -3.328 13.966 -5.292 -5.670 2.814 0.835 C1 5Y8 1 5Y8 C4 C2 C 0 1 Y N N -1.913 12.352 -8.205 -5.428 -0.087 -1.317 C4 5Y8 2 5Y8 C5 C3 C 0 1 Y N N -3.331 12.111 -8.443 -4.167 -0.198 -0.589 C5 5Y8 3 5Y8 C6 C4 C 0 1 Y N N -4.056 11.461 -9.457 -3.106 -1.107 -0.623 C6 5Y8 4 5Y8 C7 C5 C 0 1 Y N N -5.446 11.411 -9.390 -2.024 -0.922 0.224 C7 5Y8 5 5Y8 C8 C6 C 0 1 Y N N -6.119 11.999 -8.308 -1.997 0.167 1.105 C8 5Y8 6 5Y8 C11 C7 C 0 1 Y N N -6.227 10.727 -10.451 -0.892 -1.879 0.197 C11 5Y8 7 5Y8 C12 C8 C 0 1 Y N N -7.005 9.630 -10.087 -1.123 -3.247 0.275 C12 5Y8 8 5Y8 N13 N1 N 0 1 Y N N -7.724 8.966 -10.974 -0.121 -4.104 0.252 N13 5Y8 9 5Y8 C16 C9 C 0 1 Y N N -7.000 10.401 -12.714 1.457 -2.356 0.060 C16 5Y8 10 5Y8 C18 C10 C 0 1 Y N N -6.220 11.137 -11.809 0.432 -1.417 0.086 C18 5Y8 11 5Y8 C21 C11 C 0 1 N N N -4.237 13.097 -14.217 1.631 1.926 1.099 C21 5Y8 12 5Y8 C23 C12 C 0 1 N N N -3.238 14.978 -12.830 2.431 3.853 -0.302 C23 5Y8 13 5Y8 C24 C13 C 0 1 N N N -2.359 15.664 -13.898 3.852 4.095 0.257 C24 5Y8 14 5Y8 N2 N2 N 0 1 Y N N -3.067 13.249 -6.542 -5.289 1.597 0.115 N2 5Y8 15 5Y8 N3 N3 N 0 1 Y N N -1.806 13.018 -7.093 -6.048 0.972 -0.880 N3 5Y8 16 5Y8 C9 C14 C 0 1 Y N N -5.419 12.629 -7.314 -3.028 1.058 1.143 C9 5Y8 17 5Y8 C10 C15 C 0 1 Y N N -4.018 12.700 -7.359 -4.127 0.893 0.301 C10 5Y8 18 5Y8 C14 C16 C 0 1 Y N N -7.741 9.315 -12.256 1.140 -3.706 0.153 C14 5Y8 19 5Y8 N15 N4 N 0 1 N N N -8.516 8.585 -13.148 2.158 -4.653 0.127 N15 5Y8 20 5Y8 CL CL1 CL 0 0 N N N -7.077 10.807 -14.398 3.112 -1.849 -0.069 CL 5Y8 21 5Y8 N19 N5 N 0 1 N N N -5.459 12.230 -12.219 0.708 -0.056 -0.005 N19 5Y8 22 5Y8 C20 C17 C 0 1 N N N -4.293 12.037 -13.101 1.483 0.403 1.155 C20 5Y8 23 5Y8 C22 C18 C 0 1 N N N -4.444 14.509 -13.677 2.316 2.319 -0.206 C22 5Y8 24 5Y8 N25 N6 N 0 1 N N N -3.302 16.133 -14.917 4.583 2.843 0.025 N25 5Y8 25 5Y8 C26 C19 C 0 1 N N N -4.486 15.496 -14.817 3.740 1.825 -0.228 C26 5Y8 26 5Y8 O27 O1 O 0 1 N N N -5.442 15.694 -15.540 4.077 0.680 -0.443 O27 5Y8 27 5Y8 C28 C20 C 0 1 N N N -5.752 14.592 -12.892 1.540 1.776 -1.402 C28 5Y8 28 5Y8 C29 C21 C 0 1 N N N -5.785 13.582 -11.733 1.395 0.258 -1.265 C29 5Y8 29 5Y8 H1 H1 H 0 1 N N N -2.375 14.296 -4.852 -6.233 2.547 1.729 H1 5Y8 30 5Y8 H2 H2 H 0 1 N N N -3.960 14.843 -5.497 -4.772 3.363 1.121 H2 5Y8 31 5Y8 H3 H3 H 0 1 N N N -3.845 13.298 -4.587 -6.287 3.440 0.190 H3 5Y8 32 5Y8 H4 H4 H 0 1 N N N -1.098 12.035 -8.838 -5.781 -0.759 -2.085 H4 5Y8 33 5Y8 H5 H5 H 0 1 N N N -3.537 11.002 -10.285 -3.128 -1.946 -1.302 H5 5Y8 34 5Y8 H6 H6 H 0 1 N N N -7.197 11.954 -8.259 -1.149 0.303 1.761 H6 5Y8 35 5Y8 H7 H7 H 0 1 N N N -7.021 9.315 -9.054 -2.136 -3.613 0.357 H7 5Y8 36 5Y8 H8 H8 H 0 1 N N N -5.025 12.879 -14.953 0.645 2.389 1.146 H8 5Y8 37 5Y8 H9 H9 H 0 1 N N N -3.253 13.045 -14.707 2.233 2.264 1.942 H9 5Y8 38 5Y8 H10 H10 H 0 1 N N N -2.717 14.127 -12.367 1.679 4.341 0.318 H10 5Y8 39 5Y8 H11 H11 H 0 1 N N N -3.548 15.687 -12.048 2.356 4.186 -1.337 H11 5Y8 40 5Y8 H12 H12 H 0 1 N N N -1.646 14.947 -14.331 4.332 4.917 -0.275 H12 5Y8 41 5Y8 H13 H13 H 0 1 N N N -1.809 16.510 -13.461 3.805 4.314 1.324 H13 5Y8 42 5Y8 H14 H14 H 0 1 N N N -5.950 13.076 -6.487 -2.994 1.892 1.827 H14 5Y8 43 5Y8 H15 H15 H 0 1 N N N -8.983 7.848 -12.659 3.082 -4.369 0.045 H15 5Y8 44 5Y8 H16 H16 H 0 1 N N N -9.194 9.187 -13.570 1.944 -5.596 0.192 H16 5Y8 45 5Y8 H17 H17 H 0 1 N N N -4.356 11.040 -13.560 2.470 -0.059 1.138 H17 5Y8 46 5Y8 H18 H18 H 0 1 N N N -3.375 12.106 -12.498 0.966 0.121 2.072 H18 5Y8 47 5Y8 H19 H19 H 0 1 N N N -3.094 16.835 -15.598 5.549 2.761 0.051 H19 5Y8 48 5Y8 H20 H20 H 0 1 N N N -5.858 15.608 -12.483 0.551 2.234 -1.432 H20 5Y8 49 5Y8 H21 H21 H 0 1 N N N -6.590 14.381 -13.573 2.078 2.009 -2.321 H21 5Y8 50 5Y8 H22 H22 H 0 1 N N N -5.049 13.880 -10.971 2.383 -0.203 -1.264 H22 5Y8 51 5Y8 H23 H23 H 0 1 N N N -6.791 13.574 -11.288 0.814 -0.129 -2.102 H23 5Y8 52 # 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 5Y8 O27 C26 DOUB N N 1 5Y8 N25 C26 SING N N 2 5Y8 N25 C24 SING N N 3 5Y8 C26 C22 SING N N 4 5Y8 CL C16 SING N N 5 5Y8 C21 C22 SING N N 6 5Y8 C21 C20 SING N N 7 5Y8 C24 C23 SING N N 8 5Y8 C22 C28 SING N N 9 5Y8 C22 C23 SING N N 10 5Y8 N15 C14 SING N N 11 5Y8 C20 N19 SING N N 12 5Y8 C28 C29 SING N N 13 5Y8 C16 C14 DOUB Y N 14 5Y8 C16 C18 SING Y N 15 5Y8 C14 N13 SING Y N 16 5Y8 N19 C18 SING N N 17 5Y8 N19 C29 SING N N 18 5Y8 C18 C11 DOUB Y N 19 5Y8 N13 C12 DOUB Y N 20 5Y8 C11 C12 SING Y N 21 5Y8 C11 C7 SING N N 22 5Y8 C6 C7 DOUB Y N 23 5Y8 C6 C5 SING Y N 24 5Y8 C7 C8 SING Y N 25 5Y8 C5 C4 SING Y N 26 5Y8 C5 C10 DOUB Y N 27 5Y8 C8 C9 DOUB Y N 28 5Y8 C4 N3 DOUB Y N 29 5Y8 C10 C9 SING Y N 30 5Y8 C10 N2 SING Y N 31 5Y8 N3 N2 SING Y N 32 5Y8 N2 C1 SING N N 33 5Y8 C1 H1 SING N N 34 5Y8 C1 H2 SING N N 35 5Y8 C1 H3 SING N N 36 5Y8 C4 H4 SING N N 37 5Y8 C6 H5 SING N N 38 5Y8 C8 H6 SING N N 39 5Y8 C12 H7 SING N N 40 5Y8 C21 H8 SING N N 41 5Y8 C21 H9 SING N N 42 5Y8 C23 H10 SING N N 43 5Y8 C23 H11 SING N N 44 5Y8 C24 H12 SING N N 45 5Y8 C24 H13 SING N N 46 5Y8 C9 H14 SING N N 47 5Y8 N15 H15 SING N N 48 5Y8 N15 H16 SING N N 49 5Y8 C20 H17 SING N N 50 5Y8 C20 H18 SING N N 51 5Y8 N25 H19 SING N N 52 5Y8 C28 H20 SING N N 53 5Y8 C28 H21 SING N N 54 5Y8 C29 H22 SING N N 55 5Y8 C29 H23 SING N N 56 # 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 5Y8 InChI InChI 1.03 "InChI=1S/C21H23ClN6O/c1-27-16-3-2-13(10-14(16)11-26-27)15-12-25-19(23)17(22)18(15)28-8-5-21(6-9-28)4-7-24-20(21)29/h2-3,10-12H,4-9H2,1H3,(H2,23,25)(H,24,29)" 5Y8 InChIKey InChI 1.03 VPJXPDLMACOGIZ-UHFFFAOYSA-N 5Y8 SMILES_CANONICAL CACTVS 3.385 "Cn1ncc2cc(ccc12)c3cnc(N)c(Cl)c3N4CCC5(CCNC5=O)CC4" 5Y8 SMILES CACTVS 3.385 "Cn1ncc2cc(ccc12)c3cnc(N)c(Cl)c3N4CCC5(CCNC5=O)CC4" 5Y8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1c2ccc(cc2cn1)c3cnc(c(c3N4CCC5(CCNC5=O)CC4)Cl)N" 5Y8 SMILES "OpenEye OEToolkits" 2.0.4 "Cn1c2ccc(cc2cn1)c3cnc(c(c3N4CCC5(CCNC5=O)CC4)Cl)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 5Y8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-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 5Y8 "Create component" 2016-01-05 EBI 5Y8 "Initial release" 2016-02-03 RCSB #