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 
# 
