data_A1H97
# 
_chem_comp.id                                    A1H97 
_chem_comp.name                                  "(5~{R})-7-pyrazin-2-yl-2-oxa-7-azaspiro[4.4]nonane" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-03 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        205.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H97 
_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        9F4M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1H97 C10  C1  C 0 1 N N N N N N -19.578 -7.635  7.517  0.021  -1.513 -0.651 C10  A1H97 1  
A1H97 C13  C2  C 0 1 Y N N N N N -17.089 -6.288  8.852  2.760  -1.066 0.340  C13  A1H97 2  
A1H97 C15  C3  C 0 1 Y N N N N N -16.119 -4.890  10.506 4.298  0.580  -0.064 C15  A1H97 3  
A1H97 C05  C4  C 0 1 N N R N N N -21.692 -8.145  8.437  -1.855 -0.046 -0.137 C05  A1H97 4  
A1H97 C06  C5  C 0 1 N N N N N N -21.097 -7.562  7.196  -1.461 -1.254 -0.993 C06  A1H97 5  
A1H97 C07  C6  C 0 1 N N N N N N -20.830 -7.661  9.589  -0.514 0.627  0.218  C07  A1H97 6  
A1H97 C08  C7  C 0 1 N N N N N N -21.884 -9.640  8.438  -2.625 -0.466 1.119  C08  A1H97 7  
A1H97 C09  C8  C 0 1 N N N N N N -23.099 -7.722  8.774  -2.787 0.907  -0.889 C09  A1H97 8  
A1H97 C11  C9  C 0 1 N N N N N N -23.179 -9.834  7.663  -3.964 0.302  0.996  C11  A1H97 9  
A1H97 C12  C10 C 0 1 Y N N N N N -18.334 -6.452  9.598  1.734  -0.132 0.224  C12  A1H97 10 
A1H97 C14  C11 C 0 1 Y N N N N N -17.307 -5.034  11.263 3.283  1.509  -0.186 C14  A1H97 11 
A1H97 N02  N1  N 0 1 N N N N N N -19.440 -7.252  9.000  0.410  -0.527 0.382  N02  A1H97 12 
A1H97 N03  N2  N 0 1 Y N N N N N -18.361 -5.794  10.804 2.022  1.136  -0.037 N03  A1H97 13 
A1H97 N04  N3  N 0 1 Y N N N N N -16.039 -5.537  9.303  4.015  -0.686 0.196  N04  A1H97 14 
A1H97 O01  O1  O 0 1 N N N N N N -23.984 -8.667  8.052  -4.112 0.565  -0.417 O01  A1H97 15 
A1H97 H102 H1  H 0 0 N N N N N N -19.019 -6.928  6.886  0.141  -2.525 -0.263 H102 A1H97 16 
A1H97 H101 H2  H 0 0 N N N N N N -19.200 -8.654  7.349  0.636  -1.381 -1.541 H101 A1H97 17 
A1H97 H131 H3  H 0 0 N N N N N N -16.993 -6.784  7.898  2.530  -2.100 0.553  H131 A1H97 18 
A1H97 H151 H4  H 0 0 N N N N N N -15.300 -4.287  10.868 5.326  0.888  -0.187 H151 A1H97 19 
A1H97 H061 H5  H 0 0 N N N N N N -21.350 -8.162  6.309  -1.571 -1.020 -2.052 H061 A1H97 20 
A1H97 H062 H6  H 0 0 N N N N N N -21.426 -6.524  7.042  -2.069 -2.120 -0.730 H062 A1H97 21 
A1H97 H072 H7  H 0 0 N N N N N N -20.702 -8.467  10.327 -0.181 1.273  -0.595 H072 A1H97 22 
A1H97 H071 H8  H 0 0 N N N N N N -21.303 -6.793  10.072 -0.600 1.192  1.146  H071 A1H97 23 
A1H97 H082 H9  H 0 0 N N N N N N -21.046 -10.144 7.935  -2.798 -1.542 1.121  H082 A1H97 24 
A1H97 H081 H10 H 0 0 N N N N N N -21.979 -10.023 9.465  -2.089 -0.161 2.018  H081 A1H97 25 
A1H97 H092 H11 H 0 0 N N N N N N -23.281 -6.691  8.436  -2.551 1.943  -0.643 H092 A1H97 26 
A1H97 H091 H12 H 0 0 N N N N N N -23.270 -7.788  9.859  -2.710 0.746  -1.964 H091 A1H97 27 
A1H97 H112 H13 H 0 0 N N N N N N -23.676 -10.771 7.955  -4.788 -0.314 1.356  H112 A1H97 28 
A1H97 H111 H14 H 0 0 N N N N N N -22.992 -9.840  6.579  -3.918 1.237  1.555  H111 A1H97 29 
A1H97 H141 H15 H 0 0 N N N N N N -17.389 -4.538  12.219 3.518  2.540  -0.402 H141 A1H97 30 
# 
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 
A1H97 O01 C09  SING N N 1  
A1H97 O01 C11  SING N N 2  
A1H97 N02 C07  SING N N 3  
A1H97 N02 C10  SING N N 4  
A1H97 N02 C12  SING N N 5  
A1H97 N03 C12  DOUB Y N 6  
A1H97 N03 C14  SING Y N 7  
A1H97 N04 C13  DOUB Y N 8  
A1H97 N04 C15  SING Y N 9  
A1H97 C05 C06  SING N N 10 
A1H97 C05 C07  SING N N 11 
A1H97 C05 C08  SING N N 12 
A1H97 C05 C09  SING N N 13 
A1H97 C06 C10  SING N N 14 
A1H97 C08 C11  SING N N 15 
A1H97 C12 C13  SING Y N 16 
A1H97 C14 C15  DOUB Y N 17 
A1H97 C10 H102 SING N N 18 
A1H97 C10 H101 SING N N 19 
A1H97 C13 H131 SING N N 20 
A1H97 C15 H151 SING N N 21 
A1H97 C06 H061 SING N N 22 
A1H97 C06 H062 SING N N 23 
A1H97 C07 H072 SING N N 24 
A1H97 C07 H071 SING N N 25 
A1H97 C08 H082 SING N N 26 
A1H97 C08 H081 SING N N 27 
A1H97 C09 H092 SING N N 28 
A1H97 C09 H091 SING N N 29 
A1H97 C11 H112 SING N N 30 
A1H97 C11 H111 SING N N 31 
A1H97 C14 H141 SING N N 32 
# 
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 
A1H97 InChI            InChI                1.06  "InChI=1S/C11H15N3O/c1-5-14(10-7-12-3-4-13-10)8-11(1)2-6-15-9-11/h3-4,7H,1-2,5-6,8-9H2/t11-/m1/s1" 
A1H97 InChIKey         InChI                1.06  ITTBXBSSJHVWJS-LLVKDONJSA-N                                                                        
A1H97 SMILES_CANONICAL CACTVS               3.385 "C1C[C@@]2(CCN(C2)c3cnccn3)CO1"                                                                    
A1H97 SMILES           CACTVS               3.385 "C1C[C]2(CCN(C2)c3cnccn3)CO1"                                                                      
A1H97 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(cn1)N2CC[C@]3(C2)CCOC3"                                                                     
A1H97 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc(cn1)N2CCC3(C2)CCOC3"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H97 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(5~{R})-7-pyrazin-2-yl-2-oxa-7-azaspiro[4.4]nonane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H97 "Create component" 2024-05-03 PDBE 
A1H97 "Initial release"  2024-05-15 RCSB 
# 
