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 ##