data_EWB # _chem_comp.id EWB _chem_comp.name "[(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-)" _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 2010-07-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 EWB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2XK1 _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 EWB O6 O6 O 0 1 N N N -53.257 46.426 9.339 0.819 -0.888 0.901 O6 EWB 1 EWB C5 C5 C 0 1 N N N -52.976 46.107 10.484 1.109 0.226 0.511 C5 EWB 2 EWB N4 N4 N 0 1 N N N -53.113 44.855 10.917 2.402 0.596 0.433 N4 EWB 3 EWB C3 C3 C 0 1 N N S -53.625 43.855 10.003 3.458 -0.343 0.817 C3 EWB 4 EWB C16 C16 C 0 1 N N N -55.049 43.547 10.446 4.491 0.377 1.686 C16 EWB 5 EWB B B B -1 1 N N N -52.772 42.502 9.991 4.170 -0.910 -0.496 B EWB 6 EWB O1 O1 O 0 1 N N N -52.720 41.872 11.389 4.716 0.125 -1.202 O1 EWB 7 EWB O2 O2 O 0 1 N N N -51.356 42.786 9.464 5.155 -1.787 -0.137 O2 EWB 8 EWB C7 C7 C 0 1 Y N N -52.492 47.176 11.425 0.043 1.172 0.118 C7 EWB 9 EWB C8 C8 C 0 1 Y N N -51.352 47.952 11.185 -1.288 0.753 0.083 C8 EWB 10 EWB C11 C11 C 0 1 Y N N -50.993 48.933 12.116 -2.277 1.641 -0.285 C11 EWB 11 EWB C12 C12 C 0 1 Y N N -51.764 49.157 13.263 -1.953 2.944 -0.620 C12 EWB 12 EWB C13 C13 C 0 1 Y N N -52.901 48.393 13.496 -0.635 3.365 -0.588 C13 EWB 13 EWB C14 C14 C 0 1 Y N N -53.255 47.407 12.576 0.363 2.489 -0.215 C14 EWB 14 EWB C9 C9 C 0 1 N N N -50.473 47.761 9.960 -1.643 -0.665 0.446 C9 EWB 15 EWB C17 C17 C 0 1 Y N N -49.707 46.448 10.009 -3.116 -0.889 0.217 C17 EWB 16 EWB C22 C22 C 0 1 Y N N -49.568 45.686 8.844 -3.556 -1.424 -0.980 C22 EWB 17 EWB C21 C21 C 0 1 Y N N -48.865 44.476 8.867 -4.907 -1.628 -1.190 C21 EWB 18 EWB C20 C20 C 0 1 Y N N -48.294 44.016 10.054 -5.818 -1.299 -0.204 C20 EWB 19 EWB C19 C19 C 0 1 Y N N -48.427 44.776 11.220 -5.378 -0.765 0.993 C19 EWB 20 EWB C18 C18 C 0 1 Y N N -49.129 45.986 11.198 -4.027 -0.564 1.205 C18 EWB 21 EWB OXO OXO O 0 1 N Y N ? ? ? 3.247 -1.554 -1.272 OXO EWB 22 EWB H4 H4 H 0 1 N N N -52.867 44.610 11.855 2.634 1.485 0.121 H4 EWB 23 EWB H3 H3 H 0 1 N N N -53.571 44.255 8.980 3.023 -1.169 1.379 H3 EWB 24 EWB H161 H161 H 0 0 N N N -55.084 43.473 11.543 5.277 -0.322 1.972 H161 EWB 25 EWB H162 H162 H 0 0 N N N -55.719 44.353 10.111 4.926 1.203 1.123 H162 EWB 26 EWB H163 H163 H 0 0 N N N -55.372 42.593 10.004 4.005 0.764 2.582 H163 EWB 27 EWB H1 H1 H 0 1 N N N -52.709 40.925 11.310 4.073 0.788 -1.489 H1 EWB 28 EWB H2 H2 H 0 1 N N N -51.376 42.845 8.516 4.839 -2.549 0.368 H2 EWB 29 EWB H14 H14 H 0 1 N N N -54.136 46.809 12.755 1.391 2.820 -0.185 H14 EWB 30 EWB H11 H11 H 0 1 N N N -50.107 49.527 11.947 -3.308 1.319 -0.313 H11 EWB 31 EWB H91C H91C H 0 0 N N N -51.112 47.762 9.065 -1.071 -1.354 -0.175 H91C EWB 32 EWB H92C H92C H 0 0 N N N -49.742 48.582 9.933 -1.408 -0.842 1.496 H92C EWB 33 EWB H12 H12 H 0 1 N N N -51.475 49.924 13.967 -2.731 3.635 -0.908 H12 EWB 34 EWB H13 H13 H 0 1 N N N -53.502 48.561 14.377 -0.388 4.383 -0.850 H13 EWB 35 EWB H22 H22 H 0 1 N N N -50.006 46.034 7.920 -2.844 -1.681 -1.750 H22 EWB 36 EWB H18 H18 H 0 1 N N N -49.226 46.567 12.103 -3.683 -0.150 2.141 H18 EWB 37 EWB H21 H21 H 0 1 N N N -48.764 43.896 7.962 -5.251 -2.046 -2.125 H21 EWB 38 EWB H20 H20 H 0 1 N N N -47.754 43.081 10.072 -6.873 -1.458 -0.369 H20 EWB 39 EWB H19 H19 H 0 1 N N N -47.986 44.427 12.142 -6.089 -0.507 1.763 H19 EWB 40 EWB HX HX H 0 1 N Y N ? ? ? 3.610 -1.925 -2.088 HX EWB 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 EWB O6 C5 DOUB N N 1 EWB C5 N4 SING N N 2 EWB C5 C7 SING N N 3 EWB N4 C3 SING N N 4 EWB C3 C16 SING N N 5 EWB C3 B SING N N 6 EWB B O1 SING N N 7 EWB B O2 SING N N 8 EWB B OXO SING N N 9 EWB C7 C8 SING Y N 10 EWB C7 C14 DOUB Y N 11 EWB C8 C11 DOUB Y N 12 EWB C8 C9 SING N N 13 EWB C11 C12 SING Y N 14 EWB C12 C13 DOUB Y N 15 EWB C13 C14 SING Y N 16 EWB C9 C17 SING N N 17 EWB C17 C22 SING Y N 18 EWB C17 C18 DOUB Y N 19 EWB C22 C21 DOUB Y N 20 EWB C21 C20 SING Y N 21 EWB C20 C19 DOUB Y N 22 EWB C19 C18 SING Y N 23 EWB N4 H4 SING N N 24 EWB C3 H3 SING N N 25 EWB C16 H161 SING N N 26 EWB C16 H162 SING N N 27 EWB C16 H163 SING N N 28 EWB O1 H1 SING N N 29 EWB O2 H2 SING N N 30 EWB C14 H14 SING N N 31 EWB C11 H11 SING N N 32 EWB C9 H91C SING N N 33 EWB C9 H92C SING N N 34 EWB C12 H12 SING N N 35 EWB C13 H13 SING N N 36 EWB C22 H22 SING N N 37 EWB C18 H18 SING N N 38 EWB C21 H21 SING N N 39 EWB C20 H20 SING N N 40 EWB C19 H19 SING N N 41 EWB OXO HX 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 EWB SMILES ACDLabs 10.04 "O=C(c1ccccc1Cc2ccccc2)NC([B-](O)(O)O)C" EWB SMILES_CANONICAL CACTVS 3.352 "C[C@@H](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O" EWB SMILES CACTVS 3.352 "C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O" EWB SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[B-]([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O" EWB SMILES "OpenEye OEToolkits" 1.6.1 "[B-](C(C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O" EWB 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" EWB 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 EWB "SYSTEMATIC NAME" ACDLabs 10.04 "[(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-)" EWB "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 EWB "Create component" 2010-07-07 EBI EWB "Modify aromatic_flag" 2011-06-04 RCSB EWB "Modify descriptor" 2011-06-04 RCSB #