data_JB8
#

_chem_comp.id                                   JB8
_chem_comp.name                                 "1~{H}-indol-6-ylboronic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H8 B N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-13
_chem_comp.pdbx_modified_date                   2020-02-21
_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                       160.966
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JB8
_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       6QOU
_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
JB8  C10  C1  C  0  1  Y  N  N  100.125  101.742  10.858  -3.466   0.578  -0.000  C10  JB8   1  
JB8  O01  O1  O  0  1  N  N  N   94.411   98.881  12.778   3.032   1.560   0.000  O01  JB8   2  
JB8  B02  B1  B  0  1  N  N  N   95.568   98.031  12.882   2.600   0.207  -0.000  B02  JB8   3  
JB8  C03  C2  C  0  1  Y  N  N   97.039   98.614  12.354   1.066  -0.128   0.000  C03  JB8   4  
JB8  C04  C3  C  0  1  Y  N  N   97.194   99.977  12.054   0.133   0.904   0.000  C04  JB8   5  
JB8  C05  C4  C  0  1  Y  N  N   98.441  100.468  11.592  -1.221   0.606  -0.000  C05  JB8   6  
JB8  C06  C5  C  0  1  Y  N  N   99.513   99.607  11.434  -1.634  -0.742   0.000  C06  JB8   7  
JB8  C07  C6  C  0  1  Y  N  N   99.361   98.226  11.739  -0.682  -1.768   0.000  C07  JB8   8  
JB8  C08  C7  C  0  1  Y  N  N   98.125   97.743  12.197   0.645  -1.464   0.000  C08  JB8   9  
JB8  C09  C8  C  0  1  Y  N  N  100.595  100.431  10.962  -3.095  -0.715   0.000  C09  JB8  10  
JB8  N11  N1  N  0  1  Y  N  N   98.835  101.740  11.240  -2.361   1.380  -0.000  N11  JB8  11  
JB8  O12  O2  O  0  1  N  N  N   95.324   96.622  12.775   3.556  -0.843  -0.000  O12  JB8  12  
JB8  H1   H1  H  0  1  N  N  N  100.693  102.600  10.531  -4.487   0.930  -0.004  H1   JB8  13  
JB8  H2   H2  H  0  1  N  N  N   93.650   98.423  13.113   3.993   1.666   0.000  H2   JB8  14  
JB8  H3   H3  H  0  1  N  N  N   96.361  100.653  12.176   0.462   1.933   0.001  H3   JB8  15  
JB8  H4   H4  H  0  1  N  N  N  100.195   97.550  11.618  -1.000  -2.800   0.001  H4   JB8  16  
JB8  H5   H5  H  0  1  N  N  N   98.011   96.695  12.430   1.378  -2.257  -0.000  H5   JB8  17  
JB8  H6   H6  H  0  1  N  N  N  101.594  100.094  10.729  -3.753  -1.572   0.000  H6   JB8  18  
JB8  H7   H7  H  0  1  N  N  N   98.246  102.548  11.265  -2.377   2.350  -0.001  H7   JB8  19  
JB8  H8   H8  H  0  1  N  N  N   94.457   96.424  13.108   4.474  -0.539  -0.000  H8   JB8  20  
#   #
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
JB8  C10  C09  DOUB  Y  N   1  
JB8  C10  N11  SING  Y  N   2  
JB8  C09  C06  SING  Y  N   3  
JB8  N11  C05  SING  Y  N   4  
JB8  C06  C05  DOUB  Y  N   5  
JB8  C06  C07  SING  Y  N   6  
JB8  C05  C04  SING  Y  N   7  
JB8  C07  C08  DOUB  Y  N   8  
JB8  C04  C03  DOUB  Y  N   9  
JB8  C08  C03  SING  Y  N  10  
JB8  C03  B02  SING  N  N  11  
JB8  O12  B02  SING  N  N  12  
JB8  O01  B02  SING  N  N  13  
JB8  C10  H1   SING  N  N  14  
JB8  O01  H2   SING  N  N  15  
JB8  C04  H3   SING  N  N  16  
JB8  C07  H4   SING  N  N  17  
JB8  C08  H5   SING  N  N  18  
JB8  C09  H6   SING  N  N  19  
JB8  N11  H7   SING  N  N  20  
JB8  O12  H8   SING  N  N  21  
#   #
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
JB8  InChI             InChI                 1.03   "InChI=1S/C8H8BNO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10-12H"  
JB8  InChIKey          InChI                 1.03   ZVMHOIWRCCZGPZ-UHFFFAOYSA-N  
JB8  SMILES_CANONICAL  CACTVS                3.385  "OB(O)c1ccc2cc[nH]c2c1"  
JB8  SMILES            CACTVS                3.385  "OB(O)c1ccc2cc[nH]c2c1"  
JB8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "B(c1ccc2cc[nH]c2c1)(O)O"  
JB8  SMILES            "OpenEye OEToolkits"  2.0.7  "B(c1ccc2cc[nH]c2c1)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          JB8
_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       "1~{H}-indol-6-ylboronic 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
JB8  "Create component"  2019-02-13  RCSB  
JB8  "Initial release"   2020-02-26  RCSB  
##
