data_Z10 # _chem_comp.id Z10 _chem_comp.name "[(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 B F 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 304.101 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z10 _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 2Y2P _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 Z10 F15 F15 F 0 1 N N N 43.454 66.484 42.061 2.313 -2.964 0.394 F15 Z10 1 Z10 C14 C14 C 0 1 Y N N 44.364 66.041 41.172 2.620 -1.692 0.056 C14 Z10 2 Z10 C13 C13 C 0 1 Y N N 45.616 65.642 41.633 3.890 -1.382 -0.395 C13 Z10 3 Z10 C12 C12 C 0 1 Y N N 46.580 65.180 40.740 4.211 -0.082 -0.743 C12 Z10 4 Z10 C11 C11 C 0 1 Y N N 46.300 65.134 39.379 3.268 0.923 -0.645 C11 Z10 5 Z10 C8 C8 C 0 1 Y N N 45.052 65.555 38.915 1.984 0.633 -0.195 C8 Z10 6 Z10 C10 C10 C 0 1 Y N N 44.740 65.417 37.475 0.971 1.709 -0.089 C10 Z10 7 Z10 C21 C21 C 0 1 Y N N 45.410 66.177 36.518 1.279 2.898 0.571 C21 Z10 8 Z10 C20 C20 C 0 1 Y N N 45.127 65.988 35.165 0.331 3.897 0.666 C20 Z10 9 Z10 C19 C19 C 0 1 Y N N 44.188 65.033 34.772 -0.922 3.720 0.108 C19 Z10 10 Z10 C18 C18 C 0 1 Y N N 43.548 64.253 35.730 -1.233 2.542 -0.548 C18 Z10 11 Z10 C17 C17 C 0 1 Y N N 43.841 64.428 37.080 -0.292 1.539 -0.655 C17 Z10 12 Z10 C7 C7 C 0 1 Y N N 44.079 65.983 39.806 1.652 -0.689 0.155 C7 Z10 13 Z10 C5 C5 C 0 1 N N N 42.766 66.457 39.249 0.293 -1.012 0.629 C5 Z10 14 Z10 O6 O6 O 0 1 N N N 42.712 67.609 38.838 0.033 -0.954 1.815 O6 Z10 15 Z10 N4 N4 N 0 1 N N N 41.738 65.615 39.176 -0.660 -1.372 -0.253 N4 Z10 16 Z10 C3 C3 C 0 1 N N S 40.428 65.964 38.613 -2.010 -1.693 0.217 C3 Z10 17 Z10 C16 C16 C 0 1 N N N 39.552 66.553 39.716 -2.500 -2.968 -0.472 C16 Z10 18 Z10 B B B -1 1 N N N 39.793 64.781 37.962 -2.996 -0.486 -0.131 B Z10 19 Z10 O1 O1 O 0 1 N N N 40.092 63.461 38.738 -3.019 -0.293 -1.484 O1 Z10 20 Z10 O2 O2 O 0 1 N N N 40.407 64.632 36.546 -4.256 -0.786 0.308 O2 Z10 21 Z10 OXT OXT O 0 1 N Y N 38.340 65.037 37.535 -2.558 0.653 0.485 OXT Z10 22 Z10 H13 H13 H 0 1 N N N 45.841 65.691 42.688 4.636 -2.159 -0.475 H13 Z10 23 Z10 H12 H12 H 0 1 N N N 47.544 64.858 41.105 5.206 0.149 -1.093 H12 Z10 24 Z10 H11 H11 H 0 1 N N N 47.044 64.774 38.684 3.528 1.935 -0.918 H11 Z10 25 Z10 H21 H21 H 0 1 N N N 46.144 66.908 36.822 2.257 3.037 1.008 H21 Z10 26 Z10 H17 H17 H 0 1 N N N 43.372 63.798 37.821 -0.535 0.622 -1.171 H17 Z10 27 Z10 H20 H20 H 0 1 N N N 45.636 66.582 34.420 0.569 4.818 1.177 H20 Z10 28 Z10 H19 H19 H 0 1 N N N 43.958 64.900 33.725 -1.661 4.504 0.186 H19 Z10 29 Z10 H18 H18 H 0 1 N N N 42.824 63.512 35.426 -2.214 2.410 -0.982 H18 Z10 30 Z10 H4 H4 H 0 1 N N N 41.866 64.687 39.526 -0.453 -1.418 -1.200 H4 Z10 31 Z10 H3 H3 H 0 1 N N N 40.554 66.722 37.826 -1.992 -1.847 1.296 H3 Z10 32 Z10 H161 H161 H 0 0 N N N 40.153 66.695 40.626 -3.505 -3.207 -0.122 H161 Z10 33 Z10 H162 H162 H 0 0 N N N 39.151 67.523 39.387 -2.519 -2.813 -1.551 H162 Z10 34 Z10 H163 H163 H 0 0 N N N 38.720 65.866 39.930 -1.827 -3.792 -0.235 H163 Z10 35 Z10 H1 H1 H 0 1 N N N 40.153 62.739 38.124 -2.158 -0.076 -1.865 H1 Z10 36 Z10 H2 H2 H 0 1 N N N 39.711 64.602 35.900 -4.314 -0.936 1.261 H2 Z10 37 Z10 HXT HXT H 0 1 N N N 37.788 65.090 38.306 -3.111 1.428 0.317 HXT Z10 38 # 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 Z10 F15 C14 SING N N 1 Z10 C14 C13 SING Y N 2 Z10 C14 C7 DOUB Y N 3 Z10 C13 C12 DOUB Y N 4 Z10 C12 C11 SING Y N 5 Z10 C11 C8 DOUB Y N 6 Z10 C8 C10 SING Y N 7 Z10 C8 C7 SING Y N 8 Z10 C10 C21 SING Y N 9 Z10 C10 C17 DOUB Y N 10 Z10 C21 C20 DOUB Y N 11 Z10 C20 C19 SING Y N 12 Z10 C19 C18 DOUB Y N 13 Z10 C18 C17 SING Y N 14 Z10 C7 C5 SING N N 15 Z10 C5 O6 DOUB N N 16 Z10 C5 N4 SING N N 17 Z10 N4 C3 SING N N 18 Z10 C3 C16 SING N N 19 Z10 C3 B SING N N 20 Z10 B O1 SING N N 21 Z10 B O2 SING N N 22 Z10 B OXT SING N N 23 Z10 C13 H13 SING N N 24 Z10 C12 H12 SING N N 25 Z10 C11 H11 SING N N 26 Z10 C21 H21 SING N N 27 Z10 C17 H17 SING N N 28 Z10 C20 H20 SING N N 29 Z10 C19 H19 SING N N 30 Z10 C18 H18 SING N N 31 Z10 N4 H4 SING N N 32 Z10 C3 H3 SING N N 33 Z10 C16 H161 SING N N 34 Z10 C16 H162 SING N N 35 Z10 C16 H163 SING N N 36 Z10 O1 H1 SING N N 37 Z10 O2 H2 SING N N 38 Z10 OXT HXT SING N N 39 # 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 Z10 SMILES_CANONICAL CACTVS 3.352 "C[C@@H](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O)(O)O" Z10 SMILES CACTVS 3.352 "C[CH](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O)(O)O" Z10 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[B-]([C@@H](C)NC(=O)c1c(cccc1F)c2ccccc2)(O)(O)O" Z10 SMILES "OpenEye OEToolkits" 1.6.1 "[B-](C(C)NC(=O)c1c(cccc1F)c2ccccc2)(O)(O)O" Z10 InChI InChI 1.03 "InChI=1S/C15H16BFNO4/c1-10(16(20,21)22)18-15(19)14-12(8-5-9-13(14)17)11-6-3-2-4-7-11/h2-10,20-22H,1H3,(H,18,19)/q-1/t10-/m1/s1" Z10 InChIKey InChI 1.03 OAGWFGAMTLQXFP-SNVBAGLBSA-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 Z10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1S)-1-[(2-fluoro-6-phenyl-phenyl)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 Z10 "Create component" 2010-12-15 EBI Z10 "Modify aromatic_flag" 2011-06-04 RCSB Z10 "Modify descriptor" 2011-06-04 RCSB #