data_E08 # _chem_comp.id E08 _chem_comp.name "TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO]ETHYL]BORON" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 B 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 252.095 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E08 _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 2Y2M _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 E08 O6 O6 O 0 1 N N N 6.178 6.732 -10.515 0.088 -0.583 1.514 O6 E08 1 E08 C5 C5 C 0 1 N N N 6.043 7.957 -10.406 -0.000 0.307 0.691 C5 E08 2 E08 N4 N4 N 0 1 N N N 7.011 8.859 -10.597 1.114 0.896 0.213 N4 E08 3 E08 C3 C3 C 0 1 N N S 8.422 8.616 -10.965 2.431 0.463 0.686 C3 E08 4 E08 B B B -1 1 N N N 9.028 9.937 -11.378 3.141 -0.415 -0.444 B E08 5 E08 O2 O2 O 0 1 N N N 8.355 10.241 -12.727 3.287 0.334 -1.578 O2 E08 6 E08 O1 O1 O 0 1 N N N 8.566 11.062 -10.435 4.370 -0.818 -0.003 O1 E08 7 E08 C16 C16 C 0 1 N N N 9.230 7.849 -9.892 3.292 1.691 0.993 C16 E08 8 E08 C7 C7 C 0 1 Y N N 4.679 8.509 -10.136 -1.329 0.739 0.209 C7 E08 9 E08 C14 C14 C 0 1 Y N N 4.281 8.765 -8.810 -1.596 2.095 0.012 C14 E08 10 E08 C8 C8 C 0 1 Y N N 3.834 8.775 -11.229 -2.320 -0.207 -0.057 C8 E08 11 E08 C9 C9 C 0 1 N N N 4.294 8.529 -12.637 -2.039 -1.673 0.148 C9 E08 12 E08 C18 C18 C 0 1 N N N 5.107 9.717 -13.175 -2.897 -2.201 1.299 C18 E08 13 E08 C17 C17 C 0 1 N N N 3.118 8.199 -13.574 -2.375 -2.440 -1.132 C17 E08 14 E08 C11 C11 C 0 1 Y N N 2.533 9.253 -11.001 -3.559 0.204 -0.507 C11 E08 15 E08 C12 C12 C 0 1 Y N N 2.121 9.496 -9.689 -3.819 1.549 -0.695 C12 E08 16 E08 C13 C13 C 0 1 Y N N 2.977 9.239 -8.604 -2.839 2.492 -0.438 C13 E08 17 E08 OXT OXT O 0 1 N Y N 10.435 9.432 -11.743 2.373 -1.512 -0.719 OXT E08 18 E08 H4 H4 H 0 1 N N N 6.748 9.816 -10.476 1.044 1.606 -0.444 H4 E08 19 E08 H3 H3 H 0 1 N N N 8.462 7.924 -11.819 2.315 -0.134 1.590 H3 E08 20 E08 H161 H161 H 0 0 N N N 10.250 7.667 -10.261 2.807 2.290 1.764 H161 E08 21 E08 H162 H162 H 0 0 N N N 9.275 8.447 -8.970 4.272 1.369 1.345 H162 E08 22 E08 H163 H163 H 0 0 N N N 8.739 6.887 -9.682 3.408 2.288 0.089 H163 E08 23 E08 H2 H2 H 0 1 N N N 7.415 10.304 -12.605 3.712 -0.136 -2.308 H2 E08 24 E08 H1 H1 H 0 1 N N N 8.471 10.719 -9.554 4.970 -0.090 0.212 H1 E08 25 E08 HXT HXT H 0 1 N Y N 10.500 9.328 -12.685 1.485 -1.300 -1.037 HXT E08 26 E08 H14 H14 H 0 1 N N N 4.955 8.602 -7.982 -0.832 2.832 0.212 H14 E08 27 E08 H13 H13 H 0 1 N N N 2.626 9.409 -7.597 -3.047 3.541 -0.591 H13 E08 28 E08 H9 H9 H 0 1 N N N 4.953 7.649 -12.611 -0.985 -1.811 0.388 H9 E08 29 E08 H11 H11 H 0 1 N N N 1.861 9.430 -11.828 -4.326 -0.527 -0.713 H11 E08 30 E08 H181 H181 H 0 0 N N N 5.301 10.429 -12.359 -2.694 -3.261 1.448 H181 E08 31 E08 H182 H182 H 0 0 N N N 6.063 9.354 -13.580 -2.658 -1.654 2.211 H182 E08 32 E08 H183 H183 H 0 0 N N N 4.538 10.219 -13.972 -3.952 -2.063 1.059 H183 E08 33 E08 H171 H171 H 0 0 N N N 2.191 8.120 -12.987 -1.763 -2.064 -1.952 H171 E08 34 E08 H172 H172 H 0 0 N N N 3.011 8.998 -14.323 -2.171 -3.501 -0.984 H172 E08 35 E08 H173 H173 H 0 0 N N N 3.312 7.243 -14.082 -3.429 -2.303 -1.372 H173 E08 36 E08 H12 H12 H 0 1 N N N 1.131 9.887 -9.505 -4.789 1.865 -1.047 H12 E08 37 # 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 E08 O6 C5 DOUB N N 1 E08 C5 N4 SING N N 2 E08 C5 C7 SING N N 3 E08 N4 C3 SING N N 4 E08 C3 B SING N N 5 E08 C3 C16 SING N N 6 E08 B O2 SING N N 7 E08 B O1 SING N N 8 E08 B OXT SING N N 9 E08 C7 C14 SING Y N 10 E08 C7 C8 DOUB Y N 11 E08 C14 C13 DOUB Y N 12 E08 C8 C9 SING N N 13 E08 C8 C11 SING Y N 14 E08 C9 C18 SING N N 15 E08 C9 C17 SING N N 16 E08 C11 C12 DOUB Y N 17 E08 C12 C13 SING Y N 18 E08 N4 H4 SING N N 19 E08 C3 H3 SING N N 20 E08 C16 H161 SING N N 21 E08 C16 H162 SING N N 22 E08 C16 H163 SING N N 23 E08 O2 H2 SING N N 24 E08 O1 H1 SING N N 25 E08 OXT HXT SING N N 26 E08 C14 H14 SING N N 27 E08 C13 H13 SING N N 28 E08 C9 H9 SING N N 29 E08 C11 H11 SING N N 30 E08 C18 H181 SING N N 31 E08 C18 H182 SING N N 32 E08 C18 H183 SING N N 33 E08 C17 H171 SING N N 34 E08 C17 H172 SING N N 35 E08 C17 H173 SING N N 36 E08 C12 H12 SING N N 37 # 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 E08 SMILES_CANONICAL CACTVS 3.352 "CC(C)c1ccccc1C(=O)N[C@H](C)[B-](O)(O)O" E08 SMILES CACTVS 3.352 "CC(C)c1ccccc1C(=O)N[CH](C)[B-](O)(O)O" E08 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[B-]([C@@H](C)NC(=O)c1ccccc1C(C)C)(O)(O)O" E08 SMILES "OpenEye OEToolkits" 1.6.1 "[B-](C(C)NC(=O)c1ccccc1C(C)C)(O)(O)O" E08 InChI InChI 1.03 "InChI=1S/C12H19BNO4/c1-8(2)10-6-4-5-7-11(10)12(15)14-9(3)13(16,17)18/h4-9,16-18H,1-3H3,(H,14,15)/q-1/t9-/m1/s1" E08 InChIKey InChI 1.03 CJMFKPWAEYBDEM-SECBINFHSA-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 E08 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "trihydroxy-[(1S)-1-[(2-propan-2-ylphenyl)carbonylamino]ethyl]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 E08 "Create component" 2010-12-15 EBI E08 "Modify aromatic_flag" 2011-06-04 RCSB E08 "Modify descriptor" 2011-06-04 RCSB #