data_H9O
#

_chem_comp.id                                   H9O
_chem_comp.name                                 "2-[(3R)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H9 B O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-08
_chem_comp.pdbx_modified_date                   2021-12-10
_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                       203.987
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H9O
_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       7DML
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
H9O  O01  O1   O  0  1  N  N  N  -7.003  14.454  70.481  -1.203   3.054   0.022  O01  H9O   1  
H9O  B02  B1   B  0  1  N  N  N  -7.948  14.012  71.359  -0.739   1.765  -0.353  B02  H9O   2  
H9O  O03  O2   O  0  1  N  N  N  -8.050  14.772  72.557   0.456   1.472  -1.064  O03  H9O   3  
H9O  C04  C1   C  0  1  N  N  R  -7.271  13.995  73.490   0.551   0.059  -1.238  C04  H9O   4  
H9O  C05  C2   C  0  1  N  N  N  -7.360  14.584  74.915   1.810  -0.445  -0.581  C05  H9O   5  
H9O  C06  C3   C  0  1  N  N  N  -6.499  15.812  75.209   2.081  -0.129   0.828  C06  H9O   6  
H9O  O07  O3   O  0  1  N  N  N  -5.818  16.339  74.276   3.096  -0.535   1.358  O07  H9O   7  
H9O  O08  O4   O  0  1  N  N  N  -6.481  16.311  76.367   1.203   0.612   1.533  O08  H9O   8  
H9O  C09  C4   C  0  1  N  N  N  -8.113  14.136  75.875   2.677  -1.177  -1.277  C09  H9O   9  
H9O  C10  C5   C  0  1  Y  N  N  -7.719  12.564  73.162  -0.645  -0.603  -0.608  C10  H9O  10  
H9O  C11  C6   C  0  1  Y  N  N  -7.696  11.340  73.831  -1.028  -1.924  -0.500  C11  H9O  11  
H9O  C12  C7   C  0  1  Y  N  N  -8.123  10.209  73.176  -2.205  -2.254   0.148  C12  H9O  12  
H9O  C13  C8   C  0  1  Y  N  N  -8.537  10.234  71.867  -3.006  -1.264   0.691  C13  H9O  13  
H9O  C14  C9   C  0  1  Y  N  N  -8.532  11.429  71.191  -2.632   0.061   0.589  C14  H9O  14  
H9O  C15  C10  C  0  1  Y  N  N  -8.129  12.574  71.884  -1.446   0.395  -0.056  C15  H9O  15  
H9O  H1   H1   H  0  1  N  N  N  -6.568  15.218  70.841  -0.623   3.777  -0.255  H1   H9O  16  
H9O  H2   H2   H  0  1  N  N  N  -6.216  14.070  73.187   0.577  -0.175  -2.303  H2   H9O  17  
H9O  H3   H3   H  0  1  N  N  N  -5.913  17.073  76.375   1.424   0.794   2.457  H3   H9O  18  
H9O  H4   H4   H  0  1  N  N  N  -8.114  14.629  76.836   3.579  -1.538  -0.806  H4   H9O  19  
H9O  H5   H5   H  0  1  N  N  N  -8.738  13.270  75.712   2.478  -1.410  -2.313  H5   H9O  20  
H9O  H6   H6   H  0  1  N  N  N  -7.347  11.282  74.851  -0.408  -2.702  -0.922  H6   H9O  21  
H9O  H7   H7   H  0  1  N  N  N  -8.133   9.270  73.709  -2.501  -3.289   0.230  H7   H9O  22  
H9O  H8   H8   H  0  1  N  N  N  -8.861   9.328  71.377  -3.924  -1.529   1.195  H8   H9O  23  
H9O  H9   H9   H  0  1  N  N  N  -8.831  11.483  70.154  -3.256   0.834   1.013  H9   H9O  24  
#   #
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
H9O  O01  B02  SING  N  N   1  
H9O  C14  C13  DOUB  Y  N   2  
H9O  C14  C15  SING  Y  N   3  
H9O  B02  C15  SING  N  N   4  
H9O  B02  O03  SING  N  N   5  
H9O  C13  C12  SING  Y  N   6  
H9O  C15  C10  DOUB  Y  N   7  
H9O  O03  C04  SING  N  N   8  
H9O  C10  C04  SING  N  N   9  
H9O  C10  C11  SING  Y  N  10  
H9O  C12  C11  DOUB  Y  N  11  
H9O  C04  C05  SING  N  N  12  
H9O  O07  C06  DOUB  N  N  13  
H9O  C05  C06  SING  N  N  14  
H9O  C05  C09  DOUB  N  N  15  
H9O  C06  O08  SING  N  N  16  
H9O  O01  H1   SING  N  N  17  
H9O  C04  H2   SING  N  N  18  
H9O  O08  H3   SING  N  N  19  
H9O  C09  H4   SING  N  N  20  
H9O  C09  H5   SING  N  N  21  
H9O  C11  H6   SING  N  N  22  
H9O  C12  H7   SING  N  N  23  
H9O  C13  H8   SING  N  N  24  
H9O  C14  H9   SING  N  N  25  
#   #
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
H9O  InChI             InChI                 1.03   "InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m0/s1"  
H9O  InChIKey          InChI                 1.03   BRBGRVSFRVLGNY-VIFPVBQESA-N  
H9O  SMILES_CANONICAL  CACTVS                3.385  "OB1O[C@@H](C(=C)C(O)=O)c2ccccc12"  
H9O  SMILES            CACTVS                3.385  "OB1O[CH](C(=C)C(O)=O)c2ccccc12"  
H9O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "B1(c2ccccc2[C@@H](O1)C(=C)C(=O)O)O"  
H9O  SMILES            "OpenEye OEToolkits"  2.0.7  "B1(c2ccccc2C(O1)C(=C)C(=O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          H9O
_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       "2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic 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
H9O  "Create component"  2020-12-08  PDBJ  
H9O  "Initial release"   2021-12-15  RCSB  
##
