data_5XG # _chem_comp.id 5XG _chem_comp.name "8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 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 2015-12-21 _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 396.873 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5XG _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 5FGK _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 5XG C2 C1 C 0 1 Y N N -4.001 -21.319 140.401 -4.907 -1.923 -0.183 C2 5XG 1 5XG C5 C2 C 0 1 Y N N -5.315 -21.373 142.284 -4.016 0.038 0.601 C5 5XG 2 5XG C6 C3 C 0 1 Y N N -6.027 -22.024 143.325 -3.057 1.071 0.643 C6 5XG 3 5XG C7 C4 C 0 1 Y N N -6.056 -23.411 143.387 -1.977 1.025 -0.211 C7 5XG 4 5XG C8 C5 C 0 1 Y N N -5.356 -24.197 142.446 -1.809 -0.031 -1.125 C8 5XG 5 5XG C11 C6 C 0 1 Y N N -6.771 -24.105 144.495 -0.969 2.112 -0.165 C11 5XG 6 5XG C12 C7 C 0 1 Y N N -7.961 -24.785 144.238 -1.364 3.446 -0.206 C12 5XG 7 5XG N13 N1 N 0 1 Y N N -8.610 -25.418 145.204 -0.471 4.414 -0.165 N13 5XG 8 5XG C15 C8 C 0 1 Y N N -6.990 -24.791 146.803 1.304 2.875 -0.034 C15 5XG 9 5XG C17 C9 C 0 1 Y N N -6.251 -24.110 145.827 0.401 1.814 -0.074 C17 5XG 10 5XG C19 C10 C 0 1 N N N -3.796 -23.804 145.493 1.735 0.198 -1.153 C19 5XG 11 5XG C21 C11 C 0 1 N N N -2.580 -22.437 147.219 2.730 -1.665 0.172 C21 5XG 12 5XG C23 C12 C 0 1 N N N -1.375 -20.371 147.256 5.062 -2.034 -0.223 C23 5XG 13 5XG O26 O1 O 0 1 N N N -1.174 -23.464 148.883 2.260 -4.024 0.407 O26 5XG 14 5XG C27 C13 C 0 1 N N N -3.876 -22.247 147.997 1.826 -1.285 1.340 C27 5XG 15 5XG N1 N2 N 0 1 N N N -3.225 -21.656 139.299 -5.136 -3.100 -0.878 N1 5XG 16 5XG N3 N3 N 0 1 Y N N -4.303 -20.071 140.802 -5.684 -1.412 0.787 N3 5XG 17 5XG N4 N4 N 0 1 Y N N -5.106 -20.110 141.940 -5.133 -0.216 1.260 N4 5XG 18 5XG C9 C14 C 0 1 Y N N -4.662 -23.624 141.421 -2.701 -1.048 -1.204 C9 5XG 19 5XG C10 C15 C 0 1 Y N N -4.605 -22.210 141.292 -3.829 -1.061 -0.360 C10 5XG 20 5XG C14 C16 C 0 1 Y N N -8.157 -25.430 146.445 0.824 4.169 -0.085 C14 5XG 21 5XG CL1 CL1 CL 0 0 N N N -6.498 -24.871 148.465 3.010 2.574 0.079 CL16 5XG 22 5XG N18 N5 N 0 1 N N N -5.065 -23.434 146.151 0.844 0.497 -0.024 N18 5XG 23 5XG C20 C17 C 0 1 N N N -2.609 -23.751 146.442 2.073 -1.295 -1.154 C20 5XG 24 5XG C22 C18 C 0 1 N N N -2.260 -21.226 146.313 4.091 -0.952 0.304 C22 5XG 25 5XG N24 N6 N 0 1 N N N -0.781 -21.321 148.203 4.378 -3.315 -0.004 N24 5XG 26 5XG C25 C19 C 0 1 N N N -1.443 -22.496 148.198 3.062 -3.135 0.211 C25 5XG 27 5XG C28 C20 C 0 1 N N N -5.103 -22.284 147.078 1.495 0.208 1.260 C28 5XG 28 5XG H1 H1 H 0 1 N N N -6.547 -21.440 144.070 -3.170 1.890 1.337 H1 5XG 29 5XG H2 H2 H 0 1 N N N -5.370 -25.273 142.540 -0.949 -0.032 -1.778 H2 5XG 30 5XG H3 H3 H 0 1 N N N -8.360 -24.796 143.235 -2.414 3.690 -0.272 H3 5XG 31 5XG H4 H4 H 0 1 N N N -3.888 -24.827 145.100 1.237 0.459 -2.088 H4 5XG 32 5XG H5 H5 H 0 1 N N N -3.614 -23.107 144.662 2.652 0.779 -1.056 H5 5XG 33 5XG H6 H6 H 0 1 N N N -0.589 -19.856 146.684 5.252 -1.885 -1.286 H6 5XG 34 5XG H7 H7 H 0 1 N N N -1.987 -19.628 147.789 5.998 -2.007 0.335 H7 5XG 35 5XG H8 H8 H 0 1 N N N -3.844 -21.274 148.509 0.905 -1.865 1.290 H8 5XG 36 5XG H9 H9 H 0 1 N N N -3.965 -23.051 148.742 2.338 -1.494 2.279 H9 5XG 37 5XG H10 H10 H 0 1 N N N -3.159 -22.651 139.229 -5.919 -3.637 -0.679 H10 5XG 38 5XG H11 H11 H 0 1 N N N -3.648 -21.291 138.470 -4.513 -3.387 -1.564 H11 5XG 39 5XG H12 H12 H 0 1 N N N -3.995 -19.235 140.348 -6.505 -1.813 1.112 H12 5XG 40 5XG H13 H13 H 0 1 N N N -4.152 -24.249 140.703 -2.549 -1.847 -1.915 H13 5XG 41 5XG H14 H14 H 0 1 N N N -8.719 -25.957 147.202 1.520 4.995 -0.054 H14 5XG 42 5XG H15 H15 H 0 1 N N N -2.681 -24.587 147.154 1.160 -1.876 -1.282 H15 5XG 43 5XG H16 H16 H 0 1 N N N -1.680 -23.844 145.860 2.760 -1.512 -1.973 H16 5XG 44 5XG H17 H17 H 0 1 N N N -1.710 -21.532 145.411 4.126 -0.059 -0.320 H17 5XG 45 5XG H18 H18 H 0 1 N N N -3.174 -20.688 146.021 4.305 -0.709 1.344 H18 5XG 46 5XG H19 H19 H 0 1 N N N 0.013 -21.123 148.778 4.818 -4.179 -0.014 H19 5XG 47 5XG H20 H20 H 0 1 N N N -5.135 -21.355 146.490 0.824 0.476 2.076 H20 5XG 48 5XG H21 H21 H 0 1 N N N -6.009 -22.357 147.698 2.414 0.789 1.340 H21 5XG 49 # 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 5XG N1 C2 SING N N 1 5XG C2 N3 SING Y N 2 5XG C2 C10 DOUB Y N 3 5XG N3 N4 SING Y N 4 5XG C10 C9 SING Y N 5 5XG C10 C5 SING Y N 6 5XG C9 C8 DOUB Y N 7 5XG N4 C5 DOUB Y N 8 5XG C5 C6 SING Y N 9 5XG C8 C7 SING Y N 10 5XG C6 C7 DOUB Y N 11 5XG C7 C11 SING N N 12 5XG C12 C11 DOUB Y N 13 5XG C12 N13 SING Y N 14 5XG C11 C17 SING Y N 15 5XG N13 C14 DOUB Y N 16 5XG C19 N18 SING N N 17 5XG C19 C20 SING N N 18 5XG C17 N18 SING N N 19 5XG C17 C15 DOUB Y N 20 5XG N18 C28 SING N N 21 5XG C22 C21 SING N N 22 5XG C22 C23 SING N N 23 5XG C20 C21 SING N N 24 5XG C14 C15 SING Y N 25 5XG C15 CL1 SING N N 26 5XG C28 C27 SING N N 27 5XG C21 C27 SING N N 28 5XG C21 C25 SING N N 29 5XG C23 N24 SING N N 30 5XG C25 N24 SING N N 31 5XG C25 O26 DOUB N N 32 5XG C6 H1 SING N N 33 5XG C8 H2 SING N N 34 5XG C12 H3 SING N N 35 5XG C19 H4 SING N N 36 5XG C19 H5 SING N N 37 5XG C23 H6 SING N N 38 5XG C23 H7 SING N N 39 5XG C27 H8 SING N N 40 5XG C27 H9 SING N N 41 5XG N1 H10 SING N N 42 5XG N1 H11 SING N N 43 5XG N3 H12 SING N N 44 5XG C9 H13 SING N N 45 5XG C14 H14 SING N N 46 5XG C20 H15 SING N N 47 5XG C20 H16 SING N N 48 5XG C22 H17 SING N N 49 5XG C22 H18 SING N N 50 5XG N24 H19 SING N N 51 5XG C28 H20 SING N N 52 5XG C28 H21 SING N N 53 # 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 5XG InChI InChI 1.03 "InChI=1S/C20H21ClN6O/c21-15-11-23-10-14(12-1-2-13-16(9-12)25-26-18(13)22)17(15)27-7-4-20(5-8-27)3-6-24-19(20)28/h1-2,9-11H,3-8H2,(H,24,28)(H3,22,25,26)" 5XG InChIKey InChI 1.03 ZVSGCPGPQNLKLU-UHFFFAOYSA-N 5XG SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc2cc(ccc12)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4" 5XG SMILES CACTVS 3.385 "Nc1[nH]nc2cc(ccc12)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4" 5XG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1c3cncc(c3N4CCC5(CCNC5=O)CC4)Cl)n[nH]c2N" 5XG SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1c3cncc(c3N4CCC5(CCNC5=O)CC4)Cl)n[nH]c2N" # 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 5XG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-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 5XG "Create component" 2015-12-21 EBI 5XG "Initial release" 2016-02-03 RCSB #