data_J4W # _chem_comp.id J4W _chem_comp.name "tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 B N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-28 _chem_comp.pdbx_modified_date 2017-01-06 _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 249.071 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J4W _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 5TG6 _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 J4W O9 O1 O 0 1 N N N 3.313 30.329 -17.791 -1.434 -0.562 0.319 O9 J4W 1 J4W C8 C1 C 0 1 N N N 4.081 31.223 -17.496 -1.828 0.472 -0.185 C8 J4W 2 J4W O11 O2 O 0 1 N N N 5.170 31.503 -18.448 -3.149 0.685 -0.340 O11 J4W 3 J4W C12 C2 C 0 1 N N N 5.075 31.786 -19.870 -4.043 -0.363 0.117 C12 J4W 4 J4W C15 C3 C 0 1 N N N 6.522 31.799 -20.400 -3.837 -0.592 1.616 C15 J4W 5 J4W C14 C4 C 0 1 N N N 4.243 30.761 -20.658 -5.492 0.055 -0.140 C14 J4W 6 J4W C13 C5 C 0 1 N N N 4.421 33.158 -20.076 -3.744 -1.657 -0.642 C13 J4W 7 J4W N1 N1 N 0 1 N N N 3.996 31.900 -16.335 -0.943 1.407 -0.583 N1 J4W 8 J4W C5 C6 C 0 1 Y N N 3.100 31.777 -15.287 0.422 1.232 -0.330 C5 J4W 9 J4W C6 C7 C 0 1 Y N N 3.361 32.719 -14.311 1.221 2.330 -0.031 C6 J4W 10 J4W C7 C8 C 0 1 Y N N 2.562 32.791 -13.177 2.570 2.163 0.221 C7 J4W 11 J4W C2 C9 C 0 1 Y N N 1.504 31.908 -13.018 3.133 0.904 0.177 C2 J4W 12 J4W C4 C10 C 0 1 Y N N 1.988 30.872 -15.111 0.979 -0.038 -0.371 C4 J4W 13 J4W C3 C11 C 0 1 Y N N 1.193 30.939 -13.932 2.337 -0.201 -0.122 C3 J4W 14 J4W B9 B1 B 0 1 N N N -0.067 30.168 -13.389 3.273 -1.462 -0.087 B9 J4W 15 J4W O10 O3 O 0 1 N N N -1.296 30.094 -14.277 2.886 -2.807 -0.324 O10 J4W 16 J4W O8 O4 O 0 1 N N N -0.277 30.826 -12.140 4.580 -1.001 0.226 O8 J4W 17 J4W C1 C12 C 0 1 N N N 0.593 31.916 -11.830 4.539 0.414 0.399 C1 J4W 18 J4W H1 H1 H 0 1 N N N 7.114 32.533 -19.834 -4.051 0.329 2.157 H1 J4W 19 J4W H2 H2 H 0 1 N N N 6.965 30.800 -20.279 -4.509 -1.379 1.959 H2 J4W 20 J4W H3 H3 H 0 1 N N N 6.520 32.073 -21.465 -2.805 -0.890 1.799 H3 J4W 21 J4W H4 H4 H 0 1 N N N 3.211 30.755 -20.277 -5.640 0.218 -1.208 H4 J4W 22 J4W H5 H5 H 0 1 N N N 4.238 31.034 -21.724 -6.164 -0.732 0.203 H5 J4W 23 J4W H6 H6 H 0 1 N N N 4.684 29.761 -20.538 -5.706 0.977 0.401 H6 J4W 24 J4W H7 H7 H 0 1 N N N 4.989 33.922 -19.526 -2.711 -1.955 -0.459 H7 J4W 25 J4W H8 H8 H 0 1 N N N 4.417 33.405 -21.148 -4.415 -2.444 -0.299 H8 J4W 26 J4W H9 H9 H 0 1 N N N 3.387 33.131 -19.703 -3.891 -1.494 -1.710 H9 J4W 27 J4W H10 H10 H 0 1 N N N 4.693 32.606 -16.210 -1.253 2.202 -1.046 H10 J4W 28 J4W H11 H11 H 0 1 N N N 4.189 33.402 -14.430 0.785 3.318 0.005 H11 J4W 29 J4W H12 H12 H 0 1 N N N 2.764 33.534 -12.420 3.184 3.021 0.452 H12 J4W 30 J4W H13 H13 H 0 1 N N N 1.759 30.144 -15.875 0.361 -0.894 -0.598 H13 J4W 31 J4W H14 H14 H 0 1 N N N -2.029 30.512 -13.840 3.612 -3.443 -0.257 H14 J4W 32 J4W H15 H15 H 0 1 N N N 1.146 31.737 -10.896 5.207 0.886 -0.321 H15 J4W 33 J4W H16 H16 H 0 1 N N N 0.040 32.864 -11.752 4.858 0.669 1.410 H16 J4W 34 # 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 J4W C14 C12 SING N N 1 J4W C15 C12 SING N N 2 J4W C13 C12 SING N N 3 J4W C12 O11 SING N N 4 J4W O11 C8 SING N N 5 J4W O9 C8 DOUB N N 6 J4W C8 N1 SING N N 7 J4W N1 C5 SING N N 8 J4W C5 C4 DOUB Y N 9 J4W C5 C6 SING Y N 10 J4W C4 C3 SING Y N 11 J4W C6 C7 DOUB Y N 12 J4W O10 B9 SING N N 13 J4W C3 B9 SING N N 14 J4W C3 C2 DOUB Y N 15 J4W B9 O8 SING N N 16 J4W C7 C2 SING Y N 17 J4W C2 C1 SING N N 18 J4W O8 C1 SING N N 19 J4W C15 H1 SING N N 20 J4W C15 H2 SING N N 21 J4W C15 H3 SING N N 22 J4W C14 H4 SING N N 23 J4W C14 H5 SING N N 24 J4W C14 H6 SING N N 25 J4W C13 H7 SING N N 26 J4W C13 H8 SING N N 27 J4W C13 H9 SING N N 28 J4W N1 H10 SING N N 29 J4W C6 H11 SING N N 30 J4W C7 H12 SING N N 31 J4W C4 H13 SING N N 32 J4W O10 H14 SING N N 33 J4W C1 H15 SING N N 34 J4W C1 H16 SING N N 35 # 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 J4W SMILES ACDLabs 12.01 "O=C(Nc1cc2c(cc1)COB2O)OC(C)(C)C" J4W InChI InChI 1.03 "InChI=1S/C12H16BNO4/c1-12(2,3)18-11(15)14-9-5-4-8-7-17-13(16)10(8)6-9/h4-6,16H,7H2,1-3H3,(H,14,15)" J4W InChIKey InChI 1.03 PHTYIDJNPFQYPQ-UHFFFAOYSA-N J4W SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)Nc1ccc2COB(O)c2c1" J4W SMILES CACTVS 3.385 "CC(C)(C)OC(=O)Nc1ccc2COB(O)c2c1" J4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B1(c2cc(ccc2CO1)NC(=O)OC(C)(C)C)O" J4W SMILES "OpenEye OEToolkits" 2.0.6 "B1(c2cc(ccc2CO1)NC(=O)OC(C)(C)C)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 J4W "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate" J4W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J4W "Create component" 2016-09-28 RCSB J4W "Initial release" 2017-01-11 RCSB #