data_E06 # _chem_comp.id E06 _chem_comp.name "[(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 B F2 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2010-12-15 _chem_comp.pdbx_modified_date 2011-07-29 _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 245.996 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E06 _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 2Y2L _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 E06 O6 O6 O 0 1 N N N 89.047 67.586 66.085 0.080 -0.403 1.793 O6 E06 1 E06 C5 C5 C 0 1 N N N 88.950 66.490 65.562 -0.196 -0.344 0.611 C5 E06 2 E06 N4 N4 N 0 1 N N N 87.676 66.101 64.977 0.759 -0.565 -0.315 N4 E06 3 E06 C3 C3 C 0 1 N N R 86.498 66.915 64.650 2.128 -0.875 0.104 C3 E06 4 E06 B B B -1 1 N N N 85.717 66.227 63.557 3.057 0.404 -0.122 B E06 5 E06 O2 O2 O 0 1 N N N 84.467 67.019 63.159 2.580 1.449 0.618 O2 E06 6 E06 O1 O1 O 0 1 N N N 86.573 65.945 62.289 4.334 0.114 0.269 O1 E06 7 E06 C16 C16 C 0 1 N N N 86.902 68.287 64.274 2.661 -2.046 -0.724 C16 E06 8 E06 C7 C7 C 0 1 Y N N 90.165 65.636 65.575 -1.576 -0.037 0.189 C7 E06 9 E06 C14 C14 C 0 1 Y N N 90.802 65.378 66.785 -1.970 1.289 -0.015 C14 E06 10 E06 F15 F15 F 0 1 N N N 90.254 65.880 67.900 -1.089 2.295 0.174 F15 E06 11 E06 C8 C8 C 0 1 Y N N 90.788 65.152 64.417 -2.495 -1.071 -0.016 C8 E06 12 E06 F9 F9 F 0 1 N N N 90.189 65.349 63.234 -2.123 -2.356 0.174 F9 E06 13 E06 C11 C11 C 0 1 Y N N 92.001 64.431 64.462 -3.786 -0.775 -0.411 C11 E06 14 E06 C12 C12 C 0 1 Y N N 92.593 64.155 65.687 -4.169 0.540 -0.605 C12 E06 15 E06 C13 C13 C 0 1 Y N N 91.983 64.627 66.850 -3.265 1.568 -0.411 C13 E06 16 E06 OXO OXO O 0 1 N Y N 85.236 64.838 64.000 3.052 0.743 -1.446 OXO E06 17 E06 H4 H4 H 0 1 N N N 87.589 65.128 64.764 0.539 -0.518 -1.259 H4 E06 18 E06 H3 H3 H 0 1 N N N 85.847 67.011 65.532 2.132 -1.146 1.160 H3 E06 19 E06 H161 H161 H 0 0 N N N 87.002 68.902 65.181 2.027 -2.919 -0.570 H161 E06 20 E06 H162 H162 H 0 0 N N N 87.866 68.253 63.746 2.657 -1.776 -1.780 H162 E06 21 E06 H163 H163 H 0 0 N N N 86.138 68.727 63.616 3.680 -2.277 -0.413 H163 E06 22 E06 H2 H2 H 0 1 N N N 83.937 67.183 63.930 2.556 1.279 1.570 H2 E06 23 E06 H1 H1 H 0 1 N N N 86.005 65.888 61.529 4.955 0.847 0.160 H1 E06 24 E06 HXO HXO H 0 1 N N N 85.137 64.279 63.238 3.378 0.046 -2.032 HXO E06 25 E06 H13 H13 H 0 1 N N N 92.426 64.411 67.811 -3.572 2.592 -0.568 H13 E06 26 E06 H11 H11 H 0 1 N N N 92.467 64.095 63.547 -4.497 -1.572 -0.570 H11 E06 27 E06 H12 H12 H 0 1 N N N 93.509 63.585 65.739 -5.179 0.765 -0.915 H12 E06 28 # 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 E06 O6 C5 DOUB N N 1 E06 C5 N4 SING N N 2 E06 C5 C7 SING N N 3 E06 N4 C3 SING N N 4 E06 C3 B SING N N 5 E06 C3 C16 SING N N 6 E06 B O2 SING N N 7 E06 B O1 SING N N 8 E06 B OXO SING N N 9 E06 C7 C14 SING Y N 10 E06 C7 C8 DOUB Y N 11 E06 C14 F15 SING N N 12 E06 C14 C13 DOUB Y N 13 E06 C8 F9 SING N N 14 E06 C8 C11 SING Y N 15 E06 C11 C12 DOUB Y N 16 E06 C12 C13 SING Y N 17 E06 N4 H4 SING N N 18 E06 C3 H3 SING N N 19 E06 C16 H161 SING N N 20 E06 C16 H162 SING N N 21 E06 C16 H163 SING N N 22 E06 O2 H2 SING N N 23 E06 O1 H1 SING N N 24 E06 OXO HXO SING N N 25 E06 C13 H13 SING N N 26 E06 C11 H11 SING N N 27 E06 C12 H12 SING N N 28 # 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 E06 SMILES_CANONICAL CACTVS 3.352 "C[C@H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O" E06 SMILES CACTVS 3.352 "C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O" E06 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[B-]([C@H](C)NC(=O)c1c(cccc1F)F)(O)(O)O" E06 SMILES "OpenEye OEToolkits" 1.6.1 "[B-](C(C)NC(=O)c1c(cccc1F)F)(O)(O)O" E06 InChI InChI 1.03 "InChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m0/s1" E06 InChIKey InChI 1.03 QINJDAAOPMYOAS-YFKPBYRVSA-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 E06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E06 "Create component" 2010-12-15 EBI E06 "Modify aromatic_flag" 2011-06-04 RCSB E06 "Modify descriptor" 2011-06-04 RCSB #