data_E07 # _chem_comp.id E07 _chem_comp.name "TRIHYDROXY-[(1S)-1-[[2-(PHENYLMETHYL)PHENYL]CARBONYLAMINO]ETHYL]BORON" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 300.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E07 _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 2Y2N _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 E07 O2 O2 O 0 1 N N N 8.111 10.348 -12.858 -5.152 -1.788 0.129 O2 E07 1 E07 B B B -1 1 N N N 8.703 10.025 -11.458 -4.166 -0.914 0.494 B E07 2 E07 O1 O1 O 0 1 N N N 8.496 11.284 -10.547 -3.243 -1.564 1.265 O1 E07 3 E07 C3 C3 C 0 1 N N S 8.103 8.823 -10.991 -3.454 -0.338 -0.815 C3 E07 4 E07 C16 C16 C 0 1 N N N 8.870 8.110 -9.889 -4.487 0.390 -1.678 C16 E07 5 E07 N4 N4 N 0 1 N N N 6.719 9.135 -10.634 -2.398 0.599 -0.424 N4 E07 6 E07 C5 C5 C 0 1 N N N 5.660 8.177 -10.372 -1.105 0.228 -0.506 C5 E07 7 E07 O6 O6 O 0 1 N N N 5.794 6.951 -10.383 -0.815 -0.883 -0.904 O6 E07 8 E07 C7 C7 C 0 1 Y N N 4.314 8.784 -10.144 -0.038 1.173 -0.111 C7 E07 9 E07 C14 C14 C 0 1 Y N N 4.014 9.409 -8.933 -0.359 2.488 0.232 C14 E07 10 E07 C13 C13 C 0 1 Y N N 2.686 9.779 -8.704 0.641 3.365 0.600 C13 E07 11 E07 C12 C12 C 0 1 Y N N 1.683 9.559 -9.667 1.959 2.944 0.628 C12 E07 12 E07 C11 C11 C 0 1 Y N N 1.993 8.956 -10.888 2.283 1.643 0.289 C11 E07 13 E07 C8 C8 C 0 1 Y N N 3.320 8.577 -11.109 1.292 0.754 -0.075 C8 E07 14 E07 C9 C9 C 0 1 N N N 3.677 7.903 -12.400 1.646 -0.665 -0.438 C9 E07 15 E07 C10 C10 C 0 1 Y N N 3.702 8.919 -13.497 3.120 -0.888 -0.214 C10 E07 16 E07 C21 C21 C 0 1 Y N N 2.632 8.951 -14.408 3.564 -1.421 0.981 C21 E07 17 E07 C20 C20 C 0 1 Y N N 2.676 9.810 -15.513 4.916 -1.626 1.187 C20 E07 18 E07 C19 C19 C 0 1 Y N N 3.796 10.644 -15.661 5.823 -1.297 0.197 C19 E07 19 E07 C18 C18 C 0 1 Y N N 4.871 10.653 -14.746 5.379 -0.765 -0.999 C18 E07 20 E07 C17 C17 C 0 1 Y N N 4.857 9.830 -13.624 4.027 -0.564 -1.206 C17 E07 21 E07 OXT OXT O 0 1 N Y N 10.164 9.664 -11.759 -4.711 0.116 1.207 OXO E07 22 E07 H2 H2 H 0 1 N N N 7.165 10.414 -12.795 -5.627 -2.178 0.875 H2 E07 23 E07 H1 H1 H 0 1 N N N 8.454 11.014 -9.637 -2.814 -2.309 0.822 H1 E07 24 E07 H3 H3 H 0 1 N N N 8.128 8.078 -11.800 -3.019 -1.160 -1.383 H3 E07 25 E07 HXT HXT H 0 1 N Y N 10.285 9.589 -12.698 -5.376 0.623 0.721 HXO E07 26 E07 H161 H161 H 0 0 N N N 9.906 7.938 -10.215 -4.001 0.783 -2.571 H161 E07 27 E07 H162 H162 H 0 0 N N N 8.870 8.731 -8.981 -5.273 -0.307 -1.969 H162 E07 28 E07 H163 H163 H 0 0 N N N 8.389 7.145 -9.673 -4.922 1.211 -1.109 H163 E07 29 E07 H4 H4 H 0 1 N N N 6.479 10.103 -10.564 -2.629 1.486 -0.106 H4 E07 30 E07 H14 H14 H 0 1 N N N 4.782 9.600 -8.198 -1.387 2.818 0.210 H14 E07 31 E07 H13 H13 H 0 1 N N N 2.423 10.245 -7.766 0.394 4.382 0.866 H13 E07 32 E07 H12 H12 H 0 1 N N N 0.666 9.859 -9.460 2.737 3.634 0.916 H12 E07 33 E07 H11 H11 H 0 1 N N N 1.233 8.788 -11.636 3.313 1.320 0.313 H11 E07 34 E07 H91C H91C H 0 0 N N N 4.669 7.436 -12.309 1.076 -1.353 0.185 H91C E07 35 E07 H92C H92C H 0 0 N N N 2.930 7.130 -12.631 1.408 -0.842 -1.487 H92C E07 36 E07 H21 H21 H 0 1 N N N 1.775 8.312 -14.255 2.855 -1.678 1.754 H21 E07 37 E07 H17 H17 H 0 1 N N N 5.647 9.856 -12.888 3.679 -0.151 -2.142 H17 E07 38 E07 H20 H20 H 0 1 N N N 1.870 9.831 -16.232 5.263 -2.042 2.121 H20 E07 39 E07 H19 H19 H 0 1 N N N 3.837 11.308 -16.512 6.879 -1.456 0.358 H19 E07 40 E07 H18 H18 H 0 1 N N N 5.714 11.306 -14.919 6.088 -0.507 -1.772 H18 E07 41 # 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 E07 B O2 SING N N 1 E07 B O1 SING N N 2 E07 B C3 SING N N 3 E07 B OXT SING N N 4 E07 C3 C16 SING N N 5 E07 C3 N4 SING N N 6 E07 N4 C5 SING N N 7 E07 C5 O6 DOUB N N 8 E07 C5 C7 SING N N 9 E07 C7 C14 SING Y N 10 E07 C7 C8 DOUB Y N 11 E07 C14 C13 DOUB Y N 12 E07 C13 C12 SING Y N 13 E07 C12 C11 DOUB Y N 14 E07 C11 C8 SING Y N 15 E07 C8 C9 SING N N 16 E07 C9 C10 SING N N 17 E07 C10 C21 SING Y N 18 E07 C10 C17 DOUB Y N 19 E07 C21 C20 DOUB Y N 20 E07 C20 C19 SING Y N 21 E07 C19 C18 DOUB Y N 22 E07 C18 C17 SING Y N 23 E07 O2 H2 SING N N 24 E07 O1 H1 SING N N 25 E07 C3 H3 SING N N 26 E07 OXT HXT SING N N 27 E07 C16 H161 SING N N 28 E07 C16 H162 SING N N 29 E07 C16 H163 SING N N 30 E07 N4 H4 SING N N 31 E07 C14 H14 SING N N 32 E07 C13 H13 SING N N 33 E07 C12 H12 SING N N 34 E07 C11 H11 SING N N 35 E07 C9 H91C SING N N 36 E07 C9 H92C SING N N 37 E07 C21 H21 SING N N 38 E07 C17 H17 SING N N 39 E07 C20 H20 SING N N 40 E07 C19 H19 SING N N 41 E07 C18 H18 SING N N 42 # 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 E07 SMILES_CANONICAL CACTVS 3.352 "C[C@@H](NC(=O)c1ccccc1Cc2ccccc2)[B](O)(O)O" E07 SMILES CACTVS 3.352 "C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B](O)(O)O" E07 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "B([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O" E07 SMILES "OpenEye OEToolkits" 1.6.1 "B(C(C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O" E07 InChI InChI 1.03 "InChI=1S/C16H19BNO4/c1-12(17(20,21)22)18-16(19)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12,20-22H,11H2,1H3,(H,18,19)/q-1/t12-/m1/s1" E07 InChIKey InChI 1.03 KXUAFLYMMJHXHZ-GFCCVEGCSA-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 E07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "trihydroxy-[(1S)-1-[[2-(phenylmethyl)phenyl]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 E07 "Create component" 2010-12-15 EBI E07 "Modify aromatic_flag" 2011-06-04 RCSB E07 "Modify descriptor" 2011-06-04 RCSB #