data_B20 # _chem_comp.id B20 _chem_comp.name "1,2-dihydro-1,2-azaborinine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 B N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,2-DIHYDRO-1,2-AZABORINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-21 _chem_comp.pdbx_modified_date 2021-03-13 _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 78.908 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B20 _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 3HH3 _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 B20 C6 C6 C 0 1 N N N 27.559 6.485 2.855 1.238 -0.593 -0.000 C6 B20 1 B20 C5 C5 C 0 1 N N N 26.802 5.348 2.860 0.117 -1.345 -0.000 C5 B20 2 B20 C4 C4 C 0 1 N N N 25.946 5.010 3.930 -1.161 -0.785 0.000 C4 B20 3 B20 C3 C3 C 0 1 N N N 25.843 5.821 5.016 -1.345 0.562 0.000 C3 B20 4 B20 B2 B2 B 0 1 N N N 26.685 7.087 5.042 -0.204 1.416 0.000 B2 B20 5 B20 N1 N1 N 0 1 N N N 27.552 7.378 3.913 1.165 0.766 -0.000 N1 B20 6 B20 H6 H6 H 0 1 N N N 28.183 6.694 1.999 2.204 -1.076 0.004 H6 B20 7 B20 H5 H5 H 0 1 N N N 26.861 4.682 2.012 0.212 -2.421 -0.001 H5 B20 8 B20 H4 H4 H 0 1 N N N 25.368 4.099 3.886 -2.023 -1.436 0.000 H4 B20 9 B20 H3 H3 H 0 1 N N N 25.184 5.574 5.835 -2.342 0.979 -0.000 H3 B20 10 B20 HN1 HN1 H 0 1 N N N 28.486 7.412 4.268 1.971 1.306 0.000 HN1 B20 11 B20 H61 H61 H 0 1 N N N 26.634 7.834 5.980 -0.320 2.580 -0.001 H61 B20 12 # # 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 B20 C6 C5 DOUB N N 1 B20 C6 N1 SING N N 2 B20 C6 H6 SING N N 3 B20 C5 C4 SING N N 4 B20 C5 H5 SING N N 5 B20 C4 C3 DOUB N N 6 B20 C4 H4 SING N N 7 B20 C3 B2 SING N N 8 B20 C3 H3 SING N N 9 B20 B2 N1 SING N N 10 B20 N1 HN1 SING N N 11 B20 B2 H61 SING N N 12 # # 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 B20 SMILES ACDLabs 10.04 B1C=CC=CN1 B20 SMILES_CANONICAL CACTVS 3.341 B1NC=CC=C1 B20 SMILES CACTVS 3.341 B1NC=CC=C1 B20 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B1C=CC=CN1 B20 SMILES "OpenEye OEToolkits" 1.5.0 B1C=CC=CN1 B20 InChI InChI 1.03 InChI=1S/C4H6BN/c1-2-4-6-5-3-1/h1-6H B20 InChIKey InChI 1.03 OGZZEGWWYQKMSO-UHFFFAOYSA-N # # 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 B20 "SYSTEMATIC NAME" ACDLabs 10.04 "1,2-dihydro-1,2-azaborinine" B20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,2-dihydro-1,2-azaborinine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B20 "Create component" 2009-05-21 RCSB B20 "Modify descriptor" 2011-06-04 RCSB B20 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B20 _pdbx_chem_comp_synonyms.name "1,2-DIHYDRO-1,2-AZABORINE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##