data_KKE
#

_chem_comp.id                                   KKE
_chem_comp.name                                 "1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H14 B N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2019-06-03
_chem_comp.pdbx_modified_date                   2019-08-23
_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                       301.149
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KKE
_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       6RVL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
KKE  C5   C1   C  0  1  Y  N  N  -6.773   3.593  16.256  -2.074  -1.754  -0.885  C5   KKE   1  
KKE  C4   C2   C  0  1  Y  N  N  -6.122   4.585  15.546  -0.892  -1.062  -1.071  C4   KKE   2  
KKE  C3   C3   C  0  1  Y  N  N  -4.981   4.282  14.816  -0.814   0.284  -0.736  C3   KKE   3  
KKE  C2   C4   C  0  1  Y  N  N  -4.510   2.967  14.802  -1.926   0.933  -0.212  C2   KKE   4  
KKE  C1   C5   C  0  1  Y  N  N  -5.152   1.942  15.521  -3.099   0.238  -0.029  C1   KKE   5  
KKE  C6   C6   C  0  1  Y  N  N  -6.293   2.286  16.249  -3.176  -1.105  -0.371  C6   KKE   6  
KKE  C7   C7   C  0  1  N  N  N  -6.798   1.090  16.991  -4.585  -1.545  -0.049  C7   KKE   7  
KKE  O3   O1   O  0  1  N  N  N  -3.607   0.198  16.629  -5.219   1.290  -0.439  O3   KKE   8  
KKE  C11  C8   C  0  1  Y  N  N  -0.353   8.105  12.870   6.256   0.313  -0.283  C11  KKE   9  
KKE  C10  C9   C  0  1  Y  N  N  -1.530   7.568  12.374   5.080   0.824  -0.798  C10  KKE  10  
KKE  C12  C10  C  0  1  Y  N  N  -0.255   8.470  14.199   6.243  -0.389   0.908  C12  KKE  11  
KKE  C13  C11  C  0  1  Y  N  N  -1.334   8.295  15.042   5.055  -0.577   1.591  C13  KKE  12  
KKE  C14  C12  C  0  1  Y  N  N  -2.513   7.756  14.557   3.877  -0.064   1.084  C14  KKE  13  
KKE  C9   C13  C  0  1  Y  N  N  -2.621   7.397  13.217   3.885   0.632  -0.118  C9   KKE  14  
KKE  S1   S1   S  0  1  N  N  N  -6.264   5.892  12.454   1.588  -1.160   0.075  S1   KKE  15  
KKE  N1   N1   N  0  1  N  N  N  -4.298   5.330  14.149   0.382   0.984  -0.925  N1   KKE  16  
KKE  N2   N2   N  0  1  N  N  N  -3.881   7.024  12.697   2.693   1.148  -0.637  N2   KKE  17  
KKE  C8   C14  C  0  1  N  N  N  -4.732   6.067  13.109   1.552   0.437  -0.539  C8   KKE  18  
KKE  B1   B1   B  1  1  N  N  N  -4.800   0.383  15.796  -4.504   0.629   0.522  B1   KKE  19  
KKE  O1   O2   O  0  1  N  N  N  -6.007  -0.010  16.566  -5.126  -0.558   0.846  O1   KKE  20  
KKE  O2   O3   O  0  1  N  N  N  -4.733  -0.503  14.632  -4.373   1.410   1.636  O2   KKE  21  
KKE  H1   H1   H  0  1  N  N  N  -7.661   3.834  16.821  -2.135  -2.800  -1.145  H1   KKE  22  
KKE  H2   H2   H  0  1  N  N  N  -6.502   5.596  15.559  -0.029  -1.568  -1.478  H2   KKE  23  
KKE  H3   H3   H  0  1  N  N  N  -3.629   2.731  14.224  -1.869   1.979   0.050  H3   KKE  24  
KKE  H4   H4   H  0  1  N  N  N  -6.688   1.241  18.075  -5.180  -1.590  -0.961  H4   KKE  25  
KKE  H5   H5   H  0  1  N  N  N  -7.857   0.912  16.751  -4.570  -2.522   0.435  H5   KKE  26  
KKE  H6   H6   H  0  1  N  N  N  -3.654   0.774  17.383  -6.103   1.559  -0.155  H6   KKE  27  
KKE  H7   H7   H  0  1  N  N  N   0.494   8.239  12.213   7.185   0.458  -0.814  H7   KKE  28  
KKE  H8   H8   H  0  1  N  N  N  -1.599   7.283  11.335   5.091   1.372  -1.729  H8   KKE  29  
KKE  H9   H9   H  0  1  N  N  N   0.664   8.892  14.578   7.163  -0.791   1.307  H9   KKE  30  
KKE  H10  H10  H  0  1  N  N  N  -1.258   8.579  16.081   5.048  -1.126   2.521  H10  KKE  31  
KKE  H11  H11  H  0  1  N  N  N  -3.353   7.613  15.221   2.949  -0.212   1.617  H11  KKE  32  
KKE  H12  H12  H  0  1  N  N  N  -3.384   5.548  14.492   0.369   1.864  -1.335  H12  KKE  33  
KKE  H13  H13  H  0  1  N  N  N  -4.186   7.551  11.903   2.687   2.018  -1.067  H13  KKE  34  
KKE  H14  H14  H  0  1  N  N  N  -4.521  -1.384  14.916  -5.214   1.685   2.025  H14  KKE  35  
#   #
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
KKE  C10  C11  DOUB  Y  N   1  
KKE  C10  C9   SING  Y  N   2  
KKE  S1   C8   DOUB  N  N   3  
KKE  N2   C8   SING  N  N   4  
KKE  N2   C9   SING  N  N   5  
KKE  C11  C12  SING  Y  N   6  
KKE  C8   N1   SING  N  N   7  
KKE  C9   C14  DOUB  Y  N   8  
KKE  N1   C3   SING  N  N   9  
KKE  C12  C13  DOUB  Y  N  10  
KKE  C14  C13  SING  Y  N  11  
KKE  O2   B1   SING  N  N  12  
KKE  C2   C3   DOUB  Y  N  13  
KKE  C2   C1   SING  Y  N  14  
KKE  C3   C4   SING  Y  N  15  
KKE  C1   B1   SING  N  N  16  
KKE  C1   C6   DOUB  Y  N  17  
KKE  C4   C5   DOUB  Y  N  18  
KKE  B1   O1   SING  N  N  19  
KKE  B1   O3   SING  N  N  20  
KKE  C6   C5   SING  Y  N  21  
KKE  C6   C7   SING  N  N  22  
KKE  O1   C7   SING  N  N  23  
KKE  C5   H1   SING  N  N  24  
KKE  C4   H2   SING  N  N  25  
KKE  C2   H3   SING  N  N  26  
KKE  C7   H4   SING  N  N  27  
KKE  C7   H5   SING  N  N  28  
KKE  O3   H6   SING  N  N  29  
KKE  C11  H7   SING  N  N  30  
KKE  C10  H8   SING  N  N  31  
KKE  C12  H9   SING  N  N  32  
KKE  C13  H10  SING  N  N  33  
KKE  C14  H11  SING  N  N  34  
KKE  N1   H12  SING  N  N  35  
KKE  N2   H13  SING  N  N  36  
KKE  O2   H14  SING  N  N  37  
#   #
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
KKE  InChI             InChI                 1.03   "InChI=1S/C14H14BN2O3S/c18-15(19)13-8-12(7-6-10(13)9-20-15)17-14(21)16-11-4-2-1-3-5-11/h1-8,18-19H,9H2,(H2,16,17,21)/q+1"  
KKE  InChIKey          InChI                 1.03   VRVPPCOJDHKCRT-UHFFFAOYSA-N  
KKE  SMILES_CANONICAL  CACTVS                3.385  "O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12"  
KKE  SMILES            CACTVS                3.385  "O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12"  
KKE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[B+]1(c2cc(ccc2CO1)NC(=S)Nc3ccccc3)(O)O"  
KKE  SMILES            "OpenEye OEToolkits"  2.0.7  "[B+]1(c2cc(ccc2CO1)NC(=S)Nc3ccccc3)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          KKE
_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-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KKE  "Create component"  2019-06-03  EBI   
KKE  "Initial release"   2019-08-28  RCSB  
##
