data_BBN # _chem_comp.id BBN _chem_comp.name "1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 B N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-09 _chem_comp.pdbx_modified_date 2015-12-04 _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 188.979 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BBN _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 5CG1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 BBN B1X B1 B 0 1 N N N 8.434 -42.385 -9.429 0.416 -0.891 0.349 B1X BBN 1 BBN O1X O1 O 0 1 N N N 7.489 -41.209 -9.751 0.809 -2.201 0.728 O1X BBN 2 BBN N2X N1 N 0 1 N N N 9.480 -42.069 -8.335 1.410 0.257 0.151 N2X BBN 3 BBN C9X C1 C 0 1 N N N 10.254 -40.866 -8.412 2.665 0.042 -0.290 C9X BBN 4 BBN N3X N2 N 0 1 N N N 11.304 -40.608 -7.478 3.510 1.080 -0.451 N3X BBN 5 BBN O2X O2 O 0 1 N N N 9.880 -39.930 -9.375 3.036 -1.088 -0.542 O2X BBN 6 BBN C4X C2 C 0 1 Y N N 7.701 -43.672 -9.181 -1.087 -0.483 0.085 C4X BBN 7 BBN C1X C3 C 0 1 Y N N 8.061 -44.483 -8.094 -1.383 0.898 0.146 C1X BBN 8 BBN C2X C4 C 0 1 N N N 9.053 -44.089 -7.212 -0.317 1.850 0.451 C2X BBN 9 BBN N1X N3 N 0 1 N N N 9.758 -42.955 -7.314 0.940 1.547 0.454 N1X BBN 10 BBN C5X C5 C 0 1 Y N N 6.701 -44.108 -10.069 -2.075 -1.410 -0.192 C5X BBN 11 BBN C6X C6 C 0 1 Y N N 6.055 -45.346 -9.811 -3.366 -0.973 -0.415 C6X BBN 12 BBN C7X C7 C 0 1 Y N N 6.406 -46.113 -8.704 -3.669 0.380 -0.363 C7X BBN 13 BBN C8X C8 C 0 1 Y N N 7.416 -45.693 -7.848 -2.696 1.315 -0.086 C8X BBN 14 BBN H1 H1 H 0 1 N N N 7.978 -40.395 -9.731 1.762 -2.305 0.855 H1 BBN 15 BBN H2 H2 H 0 1 N N N 11.793 -39.736 -7.504 3.214 1.981 -0.249 H2 BBN 16 BBN H3 H3 H 0 1 N N N 11.550 -41.299 -6.798 4.413 0.925 -0.768 H3 BBN 17 BBN H4 H4 H 0 1 N N N 9.274 -44.743 -6.382 -0.596 2.866 0.688 H4 BBN 18 BBN H5 H5 H 0 1 N N N 6.430 -43.514 -10.929 -1.840 -2.463 -0.235 H5 BBN 19 BBN H6 H6 H 0 1 N N N 5.283 -45.696 -10.481 -4.145 -1.689 -0.632 H6 BBN 20 BBN H7 H7 H 0 1 N N N 5.889 -47.041 -8.509 -4.683 0.706 -0.542 H7 BBN 21 BBN H8 H8 H 0 1 N N N 7.699 -46.299 -7.000 -2.947 2.365 -0.048 H8 BBN 22 # 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 BBN C5X C6X DOUB Y N 1 BBN C5X C4X SING Y N 2 BBN C6X C7X SING Y N 3 BBN O1X B1X SING N N 4 BBN B1X C4X SING N N 5 BBN B1X N2X SING N N 6 BBN O2X C9X DOUB N N 7 BBN C4X C1X DOUB Y N 8 BBN C7X C8X DOUB Y N 9 BBN C9X N2X SING N N 10 BBN C9X N3X SING N N 11 BBN N2X N1X SING N N 12 BBN C1X C8X SING Y N 13 BBN C1X C2X SING N N 14 BBN N1X C2X DOUB N N 15 BBN O1X H1 SING N N 16 BBN N3X H2 SING N N 17 BBN N3X H3 SING N N 18 BBN C2X H4 SING N N 19 BBN C5X H5 SING N N 20 BBN C6X H6 SING N N 21 BBN C7X H7 SING N N 22 BBN C8X H8 SING N N 23 # 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 BBN SMILES ACDLabs 12.01 "B2(c1c(cccc1)C=NN2C(N)=O)O" BBN InChI InChI 1.03 "InChI=1S/C8H8BN3O2/c10-8(13)12-9(14)7-4-2-1-3-6(7)5-11-12/h1-5,14H,(H2,10,13)" BBN InChIKey InChI 1.03 CNLKBXXRSGCDQQ-UHFFFAOYSA-N BBN SMILES_CANONICAL CACTVS 3.385 "NC(=O)N1N=Cc2ccccc2B1O" BBN SMILES CACTVS 3.385 "NC(=O)N1N=Cc2ccccc2B1O" BBN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "B1(c2ccccc2C=NN1C(=O)N)O" BBN SMILES "OpenEye OEToolkits" 1.9.2 "B1(c2ccccc2C=NN1C(=O)N)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier BBN "SYSTEMATIC NAME" ACDLabs 12.01 "1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide" BBN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1-oxidanyl-2,3,1-benzodiazaborinine-2-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BBN "Create component" 2015-07-09 RCSB BBN "Initial release" 2015-12-09 RCSB #