data_H9E
#

_chem_comp.id                                   H9E
_chem_comp.name                                 "[5-(bromomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H9 B Br O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   -1
_chem_comp.pdbx_initial_date                    2018-12-03
_chem_comp.pdbx_modified_date                   2019-10-18
_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                       287.946
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H9E
_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       6IBV
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
H9E  C01  C1   C    0  1  Y  N  N   -7.517   0.171  -17.798   1.804   0.529   0.738  C01  H9E   1  
H9E  C02  C2   C    0  1  Y  N  N   -7.193   0.784  -16.446   0.779  -0.364   0.818  C02  H9E   2  
H9E  C03  C3   C    0  1  Y  N  N   -8.091   1.898  -15.859  -0.527   0.010   0.435  C03  H9E   3  
H9E  C04  C4   C    0  1  Y  N  N   -8.019   2.731  -14.485  -1.750  -0.777   0.441  C04  H9E   4  
H9E  O08  O1   O    0  1  N  N  N  -11.119   4.855  -13.002  -4.901  -0.567   1.117  O08  H9E   5  
H9E  O09  O2   O    0  1  N  N  N   -8.768   4.208  -11.796  -4.943  -0.182  -1.081  O09  H9E   6  
H9E  C11  C5   C    0  1  Y  N  N   -9.259   2.370  -16.602  -0.748   1.310  -0.026  C11  H9E   7  
H9E  C12  C6   C    0  1  Y  N  N   -9.596   1.750  -17.981   0.319   2.211  -0.099  C12  H9E   8  
H9E  C13  C7   C    0  1  Y  N  N   -8.722   0.656  -18.568   1.581   1.821   0.280  C13  H9E   9  
H9E  C14  C8   C    0  1  N  N  N   -6.628  -0.929  -18.375   3.190   0.114   1.158  C14  H9E  10  
H9E  C05  C9   C    0  1  Y  N  N   -9.133   3.672  -14.438  -2.823  -0.138   0.021  C05  H9E  11  
H9E  B06  B1   B   -1  1  N  N  N   -9.469   4.745  -13.208  -4.243  -0.768  -0.064  B06  H9E  12  
H9E  O07  O3   O    0  1  N  N  N   -8.856   6.245  -13.597  -4.132  -2.110  -0.301  O07  H9E  13  
H9E  S10  S1   S    0  1  Y  N  N   -9.950   3.486  -15.752  -2.447   1.514  -0.433  S10  H9E  14  
H9E  BR   BR1  BR   0  0  N  N  N   -6.215  -1.827  -17.311   4.148  -0.628  -0.391  BR   H9E  15  
H9E  H1   H1   H    0  1  N  N  N   -6.332   0.440  -15.892   0.968  -1.365   1.177  H1   H9E  16  
H9E  H2   H2   H    0  1  N  N  N   -7.266   2.613  -13.720  -1.777  -1.807   0.765  H2   H9E  17  
H9E  H3   H3   H    0  1  N  N  N  -11.311   5.467  -12.301  -4.461  -0.958   1.885  H3   H9E  18  
H9E  H4   H4   H    0  1  N  N  N   -8.959   4.819  -11.094  -4.533  -0.285  -1.951  H4   H9E  19  
H9E  H5   H5   H    0  1  N  N  N  -10.459   2.098  -18.529   0.151   3.217  -0.456  H5   H9E  20  
H9E  H6   H6   H    0  1  N  N  N   -8.961   0.227  -19.530   2.402   2.520   0.222  H6   H9E  21  
H9E  H7   H7   H    0  1  N  N  N   -7.190  -1.494  -19.134   3.730   0.981   1.537  H7   H9E  22  
H9E  H8   H8   H    0  1  N  N  N   -5.739  -0.476  -18.838   3.122  -0.642   1.939  H8   H9E  23  
H9E  H9   H9   H    0  1  N  N  N   -9.047   6.857  -12.896  -4.981  -2.569  -0.366  H9   H9E  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
H9E  C13  C12  DOUB  Y  N   1  
H9E  C13  C01  SING  Y  N   2  
H9E  C14  C01  SING  N  N   3  
H9E  C14  BR   SING  N  N   4  
H9E  C12  C11  SING  Y  N   5  
H9E  C01  C02  DOUB  Y  N   6  
H9E  C11  C03  DOUB  Y  N   7  
H9E  C11  S10  SING  Y  N   8  
H9E  C02  C03  SING  Y  N   9  
H9E  C03  C04  SING  Y  N  10  
H9E  S10  C05  SING  Y  N  11  
H9E  C04  C05  DOUB  Y  N  12  
H9E  C05  B06  SING  N  N  13  
H9E  O07  B06  SING  N  N  14  
H9E  B06  O08  SING  N  N  15  
H9E  B06  O09  SING  N  N  16  
H9E  C02  H1   SING  N  N  17  
H9E  C04  H2   SING  N  N  18  
H9E  O08  H3   SING  N  N  19  
H9E  O09  H4   SING  N  N  20  
H9E  C12  H5   SING  N  N  21  
H9E  C13  H6   SING  N  N  22  
H9E  C14  H7   SING  N  N  23  
H9E  C14  H8   SING  N  N  24  
H9E  O07  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
H9E  InChI             InChI                 1.03   "InChI=1S/C9H9BBrO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5H2/q-1"  
H9E  InChIKey          InChI                 1.03   YBCAXTUNRJBXIK-UHFFFAOYSA-N  
H9E  SMILES_CANONICAL  CACTVS                3.385  "O[B-](O)(O)c1sc2ccc(CBr)cc2c1"  
H9E  SMILES            CACTVS                3.385  "O[B-](O)(O)c1sc2ccc(CBr)cc2c1"  
H9E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[B-](c1cc2cc(ccc2s1)CBr)(O)(O)O"  
H9E  SMILES            "OpenEye OEToolkits"  2.0.7  "[B-](c1cc2cc(ccc2s1)CBr)(O)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          H9E
_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       "[5-(bromomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
H9E  "Create component"    2018-12-03  EBI   
H9E  "Modify charge"       2018-12-03  EBI   
H9E  "Other modification"  2019-05-06  EBI   
H9E  "Initial release"     2019-05-15  RCSB  
H9E  "Other modification"  2019-09-04  EBI   
H9E  "Other modification"  2019-10-18  PDBE  
##
