data_HCQ
#

_chem_comp.id                                   HCQ
_chem_comp.name                                 "[5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H11 B N 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                   2019-04-19
_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                       224.065
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HCQ
_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       6Q2Y
_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
HCQ  C14  C1   C   0  1  N  N  N   -9.147   0.720  -19.724   4.406   0.842   0.441  C14  HCQ   1  
HCQ  C13  C2   C   0  1  Y  N  N   -7.621   0.429  -17.693   2.984  -1.201   0.161  C13  HCQ   2  
HCQ  C12  C3   C   0  1  Y  N  N   -7.271   0.810  -16.377   1.761  -1.816   0.031  C12  HCQ   3  
HCQ  C11  C4   C   0  1  Y  N  N   -8.011   1.826  -15.646   0.588  -1.056   0.033  C11  HCQ   4  
HCQ  C01  C5   C   0  1  Y  N  N   -8.740   1.049  -18.307   3.060   0.178   0.299  C01  HCQ   5  
HCQ  C02  C6   C   0  1  Y  N  N   -9.535   1.990  -17.691   1.930   0.937   0.310  C02  HCQ   6  
HCQ  C03  C7   C   0  1  Y  N  N   -9.164   2.377  -16.363   0.662   0.334   0.167  C03  HCQ   7  
HCQ  C04  C8   C   0  1  Y  N  N   -9.980   3.362  -15.531  -0.655   0.949   0.150  C04  HCQ   8  
HCQ  C05  C9   C   0  1  Y  N  N   -9.155   3.460  -14.237  -1.659   0.108  -0.001  C05  HCQ   9  
HCQ  B06  B1   B  -1  1  N  N  N   -9.380   4.553  -13.089  -3.156   0.529  -0.050  B06  HCQ  10  
HCQ  O07  O1   O   0  1  N  N  N   -8.704   5.852  -13.406  -3.930  -0.483   0.444  O07  HCQ  11  
HCQ  O08  O2   O   0  1  N  N  N   -8.814   4.075  -11.804  -3.338   1.653   0.707  O08  HCQ  12  
HCQ  O09  O3   O   0  1  N  N  N  -10.770   4.899  -12.861  -3.515   0.787  -1.343  O09  HCQ  13  
HCQ  S10  S1   S   0  1  Y  N  N   -7.812   2.405  -14.111  -1.094  -1.548  -0.112  S10  HCQ  14  
HCQ  N15  N1   N   0  1  N  N  N   -9.167  -0.651  -20.064   4.922   1.191  -0.890  N15  HCQ  15  
HCQ  H1   H1   H   0  1  N  N  N   -8.442   1.224  -20.401   4.304   1.746   1.040  H1   HCQ  16  
HCQ  H2   H2   H   0  1  N  N  N  -10.159   1.120  -19.884   5.099   0.157   0.930  H2   HCQ  17  
HCQ  H3   H3   H   0  1  N  N  N   -7.048  -0.319  -18.220   3.888  -1.792   0.159  H3   HCQ  18  
HCQ  H4   H4   H   0  1  N  N  N   -6.428   0.332  -15.900   1.707  -2.890  -0.072  H4   HCQ  19  
HCQ  H5   H5   H   0  1  N  N  N  -10.396   2.415  -18.185   2.004   2.009   0.419  H5   HCQ  20  
HCQ  H6   H6   H   0  1  N  N  N  -10.902   3.863  -15.786  -0.800   2.014   0.254  H6   HCQ  21  
HCQ  H7   H7   H   0  1  N  N  N   -8.861   6.471  -12.703  -4.878  -0.289   0.444  H7   HCQ  22  
HCQ  H8   H8   H   0  1  N  N  N   -8.954   4.732  -11.132  -3.103   1.543   1.638  H8   HCQ  23  
HCQ  H9   H9   H   0  1  N  N  N  -10.826   5.549  -12.170  -3.411   0.032  -1.939  H9   HCQ  24  
HCQ  H10  H10  H   0  1  N  N  N   -9.448  -0.754  -21.018   5.824   1.638  -0.822  H10  HCQ  25  
HCQ  H11  H11  H   0  1  N  N  N   -8.253  -1.038  -19.942   4.964   0.379  -1.486  H11  HCQ  26  
#   #
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
HCQ  N15  C14  SING  N  N   1  
HCQ  C14  C01  SING  N  N   2  
HCQ  C01  C13  DOUB  Y  N   3  
HCQ  C01  C02  SING  Y  N   4  
HCQ  C13  C12  SING  Y  N   5  
HCQ  C02  C03  DOUB  Y  N   6  
HCQ  C12  C11  DOUB  Y  N   7  
HCQ  C03  C11  SING  Y  N   8  
HCQ  C03  C04  SING  Y  N   9  
HCQ  C11  S10  SING  Y  N  10  
HCQ  C04  C05  DOUB  Y  N  11  
HCQ  C05  S10  SING  Y  N  12  
HCQ  C05  B06  SING  N  N  13  
HCQ  O07  B06  SING  N  N  14  
HCQ  B06  O09  SING  N  N  15  
HCQ  B06  O08  SING  N  N  16  
HCQ  C14  H1   SING  N  N  17  
HCQ  C14  H2   SING  N  N  18  
HCQ  C13  H3   SING  N  N  19  
HCQ  C12  H4   SING  N  N  20  
HCQ  C02  H5   SING  N  N  21  
HCQ  C04  H6   SING  N  N  22  
HCQ  O07  H7   SING  N  N  23  
HCQ  O08  H8   SING  N  N  24  
HCQ  O09  H9   SING  N  N  25  
HCQ  N15  H10  SING  N  N  26  
HCQ  N15  H11  SING  N  N  27  
#   #
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
HCQ  InChI             InChI                 1.03   "InChI=1S/C9H11BNO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5,11H2/q-1"  
HCQ  InChIKey          InChI                 1.03   MOEIXULQWWCKOY-UHFFFAOYSA-N  
HCQ  SMILES_CANONICAL  CACTVS                3.385  "NCc1ccc2sc(cc2c1)[B-](O)(O)O"  
HCQ  SMILES            CACTVS                3.385  "NCc1ccc2sc(cc2c1)[B-](O)(O)O"  
HCQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "[B-](c1cc2cc(ccc2s1)CN)(O)(O)O"  
HCQ  SMILES            "OpenEye OEToolkits"  2.0.6  "[B-](c1cc2cc(ccc2s1)CN)(O)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          HCQ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "[5-(aminomethyl)-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
HCQ  "Create component"  2018-12-03  EBI   
HCQ  "Initial release"   2019-04-24  RCSB  
##
