data_XJJ
#

_chem_comp.id                                   XJJ
_chem_comp.name                                 piperazin-2-one
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H8 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-17
_chem_comp.pdbx_modified_date                   2021-06-18
_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                       100.119
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XJJ
_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       5S7O
_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
XJJ  O01   O1  O  0  1  N  N  N   6.496  37.594  -35.347  -2.220  -0.026   0.043  O01   XJJ   1  
XJJ  C02   C1  C  0  1  N  N  N   7.482  37.106  -35.793  -1.007  -0.008   0.022  C02   XJJ   2  
XJJ  C03   C2  C  0  1  N  N  N   8.946  37.279  -35.238  -0.266  -1.314   0.087  C03   XJJ   3  
XJJ  N04   N1  N  0  1  N  N  N   9.896  36.287  -35.579   1.122  -1.126  -0.356  N04   XJJ   4  
XJJ  C05   C3  C  0  1  N  N  N   9.481  35.234  -36.441   1.732   0.011   0.353  C05   XJJ   5  
XJJ  C06   C4  C  0  1  N  N  N   8.554  35.655  -37.521   1.067   1.303  -0.126  C06   XJJ   6  
XJJ  N07   N2  N  0  1  N  N  N   7.274  36.244  -37.001  -0.386   1.173  -0.063  N07   XJJ   7  
XJJ  H031  H1  H  0  0  N  N  N   9.327  38.242  -35.609  -0.272  -1.682   1.113  H031  XJJ   8  
XJJ  H032  H2  H  0  0  N  N  N   8.881  37.309  -34.140  -0.756  -2.040  -0.561  H032  XJJ   9  
XJJ  H041  H3  H  0  0  N  N  N  10.663  36.750  -36.023   1.661  -1.968  -0.222  H041  XJJ  10  
XJJ  H051  H5  H  0  0  N  N  N  10.377  34.798  -36.907   1.578  -0.103   1.426  H051  XJJ  11  
XJJ  H052  H6  H  0  0  N  N  N   8.975  34.470  -35.832   2.800   0.045   0.138  H052  XJJ  12  
XJJ  H061  H7  H  0  0  N  N  N   9.059  36.409  -38.142   1.387   2.130   0.507  H061  XJJ  13  
XJJ  H062  H8  H  0  0  N  N  N   8.311  34.776  -38.136   1.363   1.501  -1.157  H062  XJJ  14  
XJJ  H071  H9  H  0  0  N  N  N   6.379  36.079  -37.416  -0.924   1.980  -0.081  H071  XJJ  15  
#   #
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
XJJ  C02  O01   DOUB  N  N   1  
XJJ  C03  C02   SING  N  N   2  
XJJ  N04  C03   SING  N  N   3  
XJJ  C05  N04   SING  N  N   4  
XJJ  C06  C05   SING  N  N   5  
XJJ  N07  C06   SING  N  N   6  
XJJ  C02  N07   SING  N  N   7  
XJJ  C03  H031  SING  N  N   8  
XJJ  C03  H032  SING  N  N   9  
XJJ  N04  H041  SING  N  N  10  
XJJ  C05  H051  SING  N  N  11  
XJJ  C05  H052  SING  N  N  12  
XJJ  C06  H061  SING  N  N  13  
XJJ  C06  H062  SING  N  N  14  
XJJ  N07  H071  SING  N  N  15  
#   #
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
XJJ  SMILES            ACDLabs               12.01  O=C1NCCNC1  
XJJ  InChI             InChI                 1.03   "InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)"  
XJJ  InChIKey          InChI                 1.03   IWELDVXSEVIIGI-UHFFFAOYSA-N  
XJJ  SMILES_CANONICAL  CACTVS                3.385  O=C1CNCCN1  
XJJ  SMILES            CACTVS                3.385  O=C1CNCCN1  
XJJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CNC(=O)CN1"  
XJJ  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CNC(=O)CN1"  
#   #
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
XJJ  "SYSTEMATIC NAME"  ACDLabs               12.01  piperazin-2-one  
XJJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  piperazin-2-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
XJJ  "Create component"  2020-12-17  RCSB  
XJJ  "Initial release"   2021-06-23  RCSB  
##
