data_ZV5
# 
_chem_comp.id                                    ZV5 
_chem_comp.name                                  "(5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-05 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        169.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZV5 
_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        7G9X 
_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 
ZV5 N1  N1  N 0 1 N N N -25.458 7.110 -49.210 -2.142 -0.433 -0.006 N1  ZV5 1  
ZV5 N3  N2  N 0 1 N N N -24.301 5.540 -50.214 -0.503 1.082  0.013  N3  ZV5 2  
ZV5 C4  C1  C 0 1 N N N -24.106 6.841 -52.327 0.970  -0.439 1.267  C4  ZV5 3  
ZV5 C5  C2  C 0 1 N N N -23.218 5.914 -53.157 2.155  0.532  1.236  C5  ZV5 4  
ZV5 C6  C3  C 0 1 N N N -21.798 5.839 -52.627 2.961  0.302  -0.044 C6  ZV5 5  
ZV5 C7  C4  C 0 1 N N N -22.326 6.910 -50.504 0.984  -0.426 -1.240 C7  ZV5 6  
ZV5 O1  O1  O 0 1 N N N -25.739 4.918 -48.522 -2.660 1.760  0.008  O1  ZV5 7  
ZV5 C1  C5  C 0 1 N N N -25.204 5.744 -49.249 -1.833 0.869  0.005  C1  ZV5 8  
ZV5 C2  C6  C 0 1 N N N -24.676 7.802 -50.081 -1.036 -1.207 -0.001 C2  ZV5 9  
ZV5 O2  O2  O 0 1 N N N -24.686 9.009 -50.232 -0.987 -2.418 -0.005 O2  ZV5 10 
ZV5 C3  C7  C 0 1 N N R -23.819 6.779 -50.821 0.129  -0.244 0.009  C3  ZV5 11 
ZV5 N2  N3  N 0 1 N N N -21.455 6.921 -51.690 2.103  0.526  -1.214 N2  ZV5 12 
ZV5 H1  H1  H 0 1 N N N -26.137 7.535 -48.611 -3.048 -0.779 -0.012 H1  ZV5 13 
ZV5 H2  H2  H 0 1 N N N -23.987 4.632 -50.492 -0.052 1.940  0.022  H2  ZV5 14 
ZV5 H3  H3  H 0 1 N N N -23.946 7.874 -52.669 1.339  -1.464 1.302  H3  ZV5 15 
ZV5 H4  H4  H 0 1 N N N -25.156 6.558 -52.493 0.359  -0.242 2.148  H4  ZV5 16 
ZV5 H5  H5  H 0 1 N N N -23.189 6.287 -54.191 1.786  1.557  1.255  H5  ZV5 17 
ZV5 H6  H6  H 0 1 N N N -23.653 4.904 -53.143 2.791  0.357  2.104  H6  ZV5 18 
ZV5 H7  H7  H 0 1 N N N -21.672 4.878 -52.107 3.802  0.995  -0.072 H7  ZV5 19 
ZV5 H8  H8  H 0 1 N N N -21.106 5.888 -53.481 3.335  -0.722 -0.058 H8  ZV5 20 
ZV5 H9  H9  H 0 1 N N N -22.033 6.061 -49.869 1.373  -1.444 -1.269 H9  ZV5 21 
ZV5 H10 H10 H 0 1 N N N -22.172 7.850 -49.954 0.375  -0.245 -2.126 H10 ZV5 22 
ZV5 H11 H11 H 0 1 N N N -20.506 6.807 -51.396 1.769  1.477  -1.241 H11 ZV5 23 
# 
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 
ZV5 C5 C6  SING N N 1  
ZV5 C5 C4  SING N N 2  
ZV5 C6 N2  SING N N 3  
ZV5 C4 C3  SING N N 4  
ZV5 N2 C7  SING N N 5  
ZV5 C3 C7  SING N N 6  
ZV5 C3 N3  SING N N 7  
ZV5 C3 C2  SING N N 8  
ZV5 O2 C2  DOUB N N 9  
ZV5 N3 C1  SING N N 10 
ZV5 C2 N1  SING N N 11 
ZV5 C1 N1  SING N N 12 
ZV5 C1 O1  DOUB N N 13 
ZV5 N1 H1  SING N N 14 
ZV5 N3 H2  SING N N 15 
ZV5 C4 H3  SING N N 16 
ZV5 C4 H4  SING N N 17 
ZV5 C5 H5  SING N N 18 
ZV5 C5 H6  SING N N 19 
ZV5 C6 H7  SING N N 20 
ZV5 C6 H8  SING N N 21 
ZV5 C7 H9  SING N N 22 
ZV5 C7 H10 SING N N 23 
ZV5 N2 H11 SING N N 24 
# 
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 
ZV5 SMILES           ACDLabs              12.01 "O=C1NC(=O)NC21CCCNC2"                                                                   
ZV5 InChI            InChI                1.06  "InChI=1S/C7H11N3O2/c11-5-7(10-6(12)9-5)2-1-3-8-4-7/h8H,1-4H2,(H2,9,10,11,12)/t7-/m1/s1" 
ZV5 InChIKey         InChI                1.06  PLFDWSDBRBNQLQ-SSDOTTSWSA-N                                                              
ZV5 SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=O)[C@]2(CCCNC2)N1"                                                              
ZV5 SMILES           CACTVS               3.385 "O=C1NC(=O)[C]2(CCCNC2)N1"                                                               
ZV5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@@]2(CNC1)C(=O)NC(=O)N2"                                                           
ZV5 SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC2(CNC1)C(=O)NC(=O)N2"                                                               
# 
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 
ZV5 "SYSTEMATIC NAME" ACDLabs              12.01 "(5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione"    
ZV5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{R})-1,3,9-triazaspiro[4.5]decane-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZV5 "Create component" 2023-07-05 RCSB 
ZV5 "Initial release"  2023-07-26 RCSB 
# 
