data_B24 # _chem_comp.id B24 _chem_comp.name "1-ethyl-1,2-dihydro-1,2-azaborinine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 B N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-ETHYL-2-HYDRO-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 106.961 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B24 _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 3HH5 _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 B24 "C2'" "C2'" C 0 1 N N N 27.312 8.475 1.524 -2.729 -0.118 0.704 "C2'" B24 1 B24 "C1'" "C1'" C 0 1 N N N 28.028 7.333 2.217 -1.940 0.247 -0.555 "C1'" B24 2 B24 N1 N1 N 0 1 N N N 27.214 6.806 3.319 -0.506 0.104 -0.292 N1 B24 3 B24 B2 B2 B 0 1 N N N 27.141 7.558 4.610 0.371 1.323 -0.089 B2 B24 4 B24 C3 C3 C 0 1 N N N 26.302 7.006 5.711 1.758 1.110 0.164 C3 B24 5 B24 C4 C4 C 0 1 N N N 25.620 5.816 5.477 2.231 -0.163 0.212 C4 B24 6 B24 C5 C5 C 0 1 N N N 25.734 5.169 4.244 1.391 -1.260 0.020 C5 B24 7 B24 C6 C6 C 0 1 N N N 26.520 5.661 3.194 0.068 -1.128 -0.218 C6 B24 8 B24 "H2'" "H2'" H 0 1 N N N 27.139 9.290 2.243 -2.441 0.546 1.519 "H2'" B24 9 B24 "H2'A" "H2'A" H 0 0 N N N 27.931 8.845 0.693 -3.796 -0.011 0.508 "H2'A" B24 10 B24 "H2'B" "H2'B" H 0 0 N N N 26.347 8.119 1.133 -2.512 -1.149 0.983 "H2'B" B24 11 B24 "H1'" "H1'" H 0 1 N N N 28.212 6.529 1.489 -2.228 -0.417 -1.370 "H1'" B24 12 B24 "H1'A" "H1'A" H 0 0 N N N 28.979 7.705 2.625 -2.157 1.279 -0.833 "H1'A" B24 13 B24 H3 H3 H 0 1 N N N 26.226 7.514 6.661 2.422 1.948 0.315 H3 B24 14 B24 H4 H4 H 0 1 N N N 25.000 5.391 6.252 3.281 -0.329 0.403 H4 B24 15 B24 H5 H5 H 0 1 N N N 25.191 4.247 4.093 1.814 -2.253 0.067 H5 B24 16 B24 H6 H6 H 0 1 N N N 26.570 5.110 2.266 -0.540 -2.010 -0.355 H6 B24 17 B24 H10 H10 H 0 1 N N N 27.745 8.584 4.756 -0.075 2.403 -0.138 H10 B24 18 # # 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 B24 "C2'" "C1'" SING N N 1 B24 "C2'" "H2'" SING N N 2 B24 "C2'" "H2'A" SING N N 3 B24 "C2'" "H2'B" SING N N 4 B24 "C1'" N1 SING N N 5 B24 "C1'" "H1'" SING N N 6 B24 "C1'" "H1'A" SING N N 7 B24 N1 B2 SING N N 8 B24 N1 C6 SING N N 9 B24 B2 C3 SING N N 10 B24 C3 C4 DOUB N N 11 B24 C3 H3 SING N N 12 B24 C4 C5 SING N N 13 B24 C4 H4 SING N N 14 B24 C5 C6 DOUB N N 15 B24 C5 H5 SING N N 16 B24 C6 H6 SING N N 17 B24 B2 H10 SING N N 18 # # 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 B24 SMILES ACDLabs 10.04 B1C=CC=CN1CC B24 SMILES_CANONICAL CACTVS 3.341 CCN1BC=CC=C1 B24 SMILES CACTVS 3.341 CCN1BC=CC=C1 B24 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B1C=CC=CN1CC B24 SMILES "OpenEye OEToolkits" 1.5.0 B1C=CC=CN1CC B24 InChI InChI 1.03 "InChI=1S/C6H10BN/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" B24 InChIKey InChI 1.03 CXNLOBXKEIGPFX-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 B24 "SYSTEMATIC NAME" ACDLabs 10.04 "1-ethyl-1,2-dihydro-1,2-azaborinine" B24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-ethyl-2H-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 B24 "Create component" 2009-05-21 RCSB B24 "Modify descriptor" 2011-06-04 RCSB B24 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B24 _pdbx_chem_comp_synonyms.name "1-ETHYL-2-HYDRO-1,2-AZABORINE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##