data_HB8 # _chem_comp.id HB8 _chem_comp.name "[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 B N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2018-12-04 _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 310.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HB8 _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 6IBS _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 HB8 C01 C1 C 0 1 Y N N -4.781 37.194 -11.733 0.103 -3.139 0.017 C01 HB8 1 HB8 C02 C2 C 0 1 Y N N -4.091 37.778 -12.911 0.995 -2.093 0.205 C02 HB8 2 HB8 C03 C3 C 0 1 Y N N -4.439 37.373 -14.270 0.533 -0.794 0.279 C03 HB8 3 HB8 N04 N1 N 0 1 N N N -3.864 37.881 -15.406 1.436 0.260 0.469 N04 HB8 4 HB8 C05 C4 C 0 1 N N N -3.099 37.098 -16.324 2.723 0.121 0.091 C05 HB8 5 HB8 O06 O1 O 0 1 N N N -3.164 35.898 -16.340 3.076 -0.877 -0.505 O06 HB8 6 HB8 O07 O2 O 0 1 N N N -2.246 37.908 -17.110 3.616 1.088 0.375 O07 HB8 7 HB8 C08 C5 C 0 1 N N N -1.374 37.494 -18.141 4.983 0.871 -0.062 C08 HB8 8 HB8 C09 C6 C 0 1 N N N -2.181 36.998 -19.343 5.532 -0.399 0.591 C09 HB8 9 HB8 C10 C7 C 0 1 N N N -0.372 36.422 -17.671 5.014 0.717 -1.584 C10 HB8 10 HB8 C11 C8 C 0 1 N N N -0.621 38.762 -18.539 5.845 2.068 0.347 C11 HB8 11 HB8 C12 C9 C 0 1 Y N N -5.513 36.355 -14.570 -0.840 -0.528 0.164 C12 HB8 12 HB8 S13 S1 S 0 1 Y N N -6.282 35.773 -15.907 -1.719 0.995 0.217 S13 HB8 13 HB8 C14 C10 C 0 1 Y N N -7.409 34.841 -15.153 -3.260 0.191 -0.015 C14 HB8 14 HB8 B15 B1 B -1 1 N N N -8.327 33.840 -15.901 -4.630 0.925 -0.086 B15 HB8 15 HB8 O16 O3 O 0 1 N N N -9.742 33.577 -15.335 -4.435 2.270 0.060 O16 HB8 16 HB8 O17 O4 O 0 1 N N N -8.696 34.304 -17.352 -5.217 0.678 -1.295 O17 HB8 17 HB8 O18 O5 O 0 1 N N N -7.731 32.404 -15.994 -5.442 0.471 0.916 O18 HB8 18 HB8 C19 C11 C 0 1 Y N N -7.310 34.906 -13.714 -3.109 -1.114 -0.121 C19 HB8 19 HB8 C20 C12 C 0 1 Y N N -6.156 35.839 -13.383 -1.736 -1.582 -0.025 C20 HB8 20 HB8 C21 C13 C 0 1 Y N N -5.830 36.230 -11.958 -1.232 -2.900 -0.102 C21 HB8 21 HB8 H1 H1 H 0 1 N N N -4.504 37.484 -10.730 0.472 -4.153 -0.040 H1 HB8 22 HB8 H2 H2 H 0 1 N N N -3.317 38.516 -12.760 2.052 -2.296 0.294 H2 HB8 23 HB8 H3 H3 H 0 1 N N N -3.987 38.854 -15.603 1.136 1.090 0.871 H3 HB8 24 HB8 H4 H4 H 0 1 N N N -2.728 36.084 -19.067 6.558 -0.562 0.263 H4 HB8 25 HB8 H5 H5 H 0 1 N N N -2.897 37.775 -19.649 5.510 -0.289 1.675 H5 HB8 26 HB8 H6 H6 H 0 1 N N N -1.499 36.779 -20.177 4.918 -1.251 0.299 H6 HB8 27 HB8 H7 H7 H 0 1 N N N 0.194 36.802 -16.808 4.623 1.622 -2.049 H7 HB8 28 HB8 H8 H8 H 0 1 N N N -0.918 35.513 -17.379 6.041 0.554 -1.912 H8 HB8 29 HB8 H9 H9 H 0 1 N N N 0.323 36.186 -18.490 4.400 -0.135 -1.875 H9 HB8 30 HB8 H10 H10 H 0 1 N N N -0.037 39.127 -17.681 5.454 2.973 -0.118 H10 HB8 31 HB8 H11 H11 H 0 1 N N N 0.057 38.538 -19.375 5.823 2.177 1.431 H11 HB8 32 HB8 H12 H12 H 0 1 N N N -1.341 39.534 -18.848 6.872 1.905 0.019 H12 HB8 33 HB8 H13 H13 H 0 1 N N N -9.674 33.281 -14.435 -3.866 2.661 -0.618 H13 HB8 34 HB8 H14 H14 H 0 1 N N N -9.063 35.180 -17.321 -6.077 1.105 -1.410 H14 HB8 35 HB8 H15 H15 H 0 1 N N N -7.499 32.100 -15.124 -5.624 -0.477 0.876 H15 HB8 36 HB8 H16 H16 H 0 1 N N N -7.939 34.388 -13.005 -3.943 -1.785 -0.268 H16 HB8 37 HB8 H17 H17 H 0 1 N N N -6.370 35.797 -11.129 -1.913 -3.725 -0.248 H17 HB8 38 # # 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 HB8 C09 C08 SING N N 1 HB8 C11 C08 SING N N 2 HB8 C08 C10 SING N N 3 HB8 C08 O07 SING N N 4 HB8 O17 B15 SING N N 5 HB8 O07 C05 SING N N 6 HB8 O06 C05 DOUB N N 7 HB8 C05 N04 SING N N 8 HB8 O18 B15 SING N N 9 HB8 S13 C14 SING Y N 10 HB8 S13 C12 SING Y N 11 HB8 B15 O16 SING N N 12 HB8 B15 C14 SING N N 13 HB8 N04 C03 SING N N 14 HB8 C14 C19 DOUB Y N 15 HB8 C12 C03 DOUB Y N 16 HB8 C12 C20 SING Y N 17 HB8 C03 C02 SING Y N 18 HB8 C19 C20 SING Y N 19 HB8 C20 C21 DOUB Y N 20 HB8 C02 C01 DOUB Y N 21 HB8 C21 C01 SING Y N 22 HB8 C01 H1 SING N N 23 HB8 C02 H2 SING N N 24 HB8 N04 H3 SING N N 25 HB8 C09 H4 SING N N 26 HB8 C09 H5 SING N N 27 HB8 C09 H6 SING N N 28 HB8 C10 H7 SING N N 29 HB8 C10 H8 SING N N 30 HB8 C10 H9 SING N N 31 HB8 C11 H10 SING N N 32 HB8 C11 H11 SING N N 33 HB8 C11 H12 SING N N 34 HB8 O16 H13 SING N N 35 HB8 O17 H14 SING N N 36 HB8 O18 H15 SING N N 37 HB8 C19 H16 SING N N 38 HB8 C21 H17 SING N N 39 # # 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 HB8 InChI InChI 1.03 "InChI=1S/C13H17BNO5S/c1-13(2,3)20-12(16)15-9-6-4-5-8-7-10(14(17,18)19)21-11(8)9/h4-7,17-19H,1-3H3,(H,15,16)/q-1" HB8 InChIKey InChI 1.03 WAKYUFAFDTZJQR-UHFFFAOYSA-N HB8 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O" HB8 SMILES CACTVS 3.385 "CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O" HB8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[B-](c1cc2cccc(c2s1)NC(=O)OC(C)(C)C)(O)(O)O" HB8 SMILES "OpenEye OEToolkits" 2.0.6 "[B-](c1cc2cccc(c2s1)NC(=O)OC(C)(C)C)(O)(O)O" # _pdbx_chem_comp_identifier.comp_id HB8 _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 "[7-[(2-methylpropan-2-yl)oxycarbonylamino]-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 HB8 "Create component" 2018-12-04 EBI HB8 "Initial release" 2019-04-24 RCSB ##