data_XJY
#

_chem_comp.id                                   XJY
_chem_comp.name                                 "cyclobutylboronic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H9 B O2"
_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                       99.924
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XJY
_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       5S83
_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
XJY  O01   O1  O  0  1  N  N  N  -22.326  20.554  11.599  -1.891  -1.172  -0.044  O01   XJY   1  
XJY  B02   B1  B  0  1  N  N  N  -21.547  20.877  10.619  -1.123   0.012   0.106  B02   XJY   2  
XJY  O03   O2  O  0  1  N  N  N  -20.481  21.687  10.872  -1.706   1.277  -0.171  O03   XJY   3  
XJY  C04   C1  C  0  1  N  N  N  -22.346  21.650   9.604   0.371  -0.076   0.581  C04   XJY   4  
XJY  C05   C2  C  0  1  N  N  N  -22.689  22.844  10.459   1.225  -1.046  -0.253  C05   XJY   5  
XJY  C06   C3  C  0  1  N  N  N  -21.320  23.375  10.091   2.356  -0.007  -0.157  C06   XJY   6  
XJY  C07   C4  C  0  1  N  N  N  -21.282  22.427   8.922   1.259   1.054   0.033  C07   XJY   7  
XJY  H011  H1  H  0  0  N  N  N  -23.021  19.990  11.279  -1.409  -1.983   0.168  H011  XJY   8  
XJY  H031  H2  H  0  0  N  N  N  -20.001  21.840  10.067  -2.629   1.230  -0.457  H031  XJY   9  
XJY  H041  H3  H  0  0  N  N  N  -23.132  21.147   9.021   0.466  -0.223   1.656  H041  XJY  10  
XJY  H051  H4  H  0  0  N  N  N  -23.534  23.448  10.095   1.448  -1.982   0.258  H051  XJY  11  
XJY  H052  H5  H  0  0  N  N  N  -22.829  22.624  11.528   0.853  -1.195  -1.267  H052  XJY  12  
XJY  H061  H6  H  0  0  N  N  N  -21.309  24.438   9.810   2.994  -0.137   0.717  H061  XJY  13  
XJY  H062  H7  H  0  0  N  N  N  -20.545  23.188  10.849   2.922   0.108  -1.082  H062  XJY  14  
XJY  H071  H8  H  0  0  N  N  N  -21.582  22.871   7.961   0.896   1.479  -0.903  H071  XJY  15  
XJY  H072  H9  H  0  0  N  N  N  -20.330  21.890   8.797   1.509   1.812   0.775  H072  XJY  16  
#   #
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
XJY  B02  O01   SING  N  N   1  
XJY  O03  B02   SING  N  N   2  
XJY  C04  B02   SING  N  N   3  
XJY  C05  C04   SING  N  N   4  
XJY  C06  C05   SING  N  N   5  
XJY  C07  C06   SING  N  N   6  
XJY  C04  C07   SING  N  N   7  
XJY  O01  H011  SING  N  N   8  
XJY  O03  H031  SING  N  N   9  
XJY  C04  H041  SING  N  N  10  
XJY  C05  H051  SING  N  N  11  
XJY  C05  H052  SING  N  N  12  
XJY  C06  H061  SING  N  N  13  
XJY  C06  H062  SING  N  N  14  
XJY  C07  H071  SING  N  N  15  
XJY  C07  H072  SING  N  N  16  
#   #
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
XJY  SMILES            ACDLabs               12.01  "OB(O)C1CCC1"  
XJY  InChI             InChI                 1.03   "InChI=1S/C4H9BO2/c6-5(7)4-2-1-3-4/h4,6-7H,1-3H2"  
XJY  InChIKey          InChI                 1.03   MIUALDDWOKMYDA-UHFFFAOYSA-N  
XJY  SMILES_CANONICAL  CACTVS                3.385  "OB(O)C1CCC1"  
XJY  SMILES            CACTVS                3.385  "OB(O)C1CCC1"  
XJY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "B(C1CCC1)(O)O"  
XJY  SMILES            "OpenEye OEToolkits"  2.0.7  "B(C1CCC1)(O)O"  
#   #
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
XJY  "SYSTEMATIC NAME"  ACDLabs               12.01  "cyclobutylboronic acid"  
XJY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "cyclobutylboronic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XJY  "Create component"  2020-12-17  RCSB  
XJY  "Initial release"   2021-06-23  RCSB  
##
