data_ZA4 # _chem_comp.id ZA4 _chem_comp.name "[(2-FLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 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 213.979 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZA4 _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 2Y2J _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 ZA4 F9 F9 F 0 1 N N N 9.871 10.658 41.875 2.186 -2.100 0.165 F9 ZA4 1 ZA4 C8 C8 C 0 1 Y N N 10.101 9.483 42.486 2.460 -0.778 0.119 C8 ZA4 2 ZA4 C11 C11 C 0 1 Y N N 10.736 9.510 43.714 3.739 -0.324 0.387 C11 ZA4 3 ZA4 C12 C12 C 0 1 Y N N 11.016 8.325 44.376 4.018 1.029 0.340 C12 ZA4 4 ZA4 C13 C13 C 0 1 Y N N 10.669 7.094 43.819 3.023 1.938 0.024 C13 ZA4 5 ZA4 C14 C14 C 0 1 Y N N 10.030 7.064 42.590 1.744 1.501 -0.246 C14 ZA4 6 ZA4 C7 C7 C 0 1 Y N N 9.790 8.245 41.912 1.452 0.136 -0.206 C7 ZA4 7 ZA4 C5 C5 C 0 1 N N N 8.894 8.139 40.759 0.085 -0.340 -0.500 C5 ZA4 8 ZA4 O6 O6 O 0 1 N N N 8.009 7.323 40.784 -0.166 -1.529 -0.460 O6 ZA4 9 ZA4 N4 N4 N 0 1 N N N 9.387 8.816 39.573 -0.883 0.543 -0.813 N4 ZA4 10 ZA4 C3 C3 C 0 1 N N N 8.716 8.928 38.295 -2.239 0.071 -1.104 C3 ZA4 11 ZA4 B B B -1 1 N N N 9.130 10.229 37.527 -3.126 0.147 0.222 B ZA4 12 ZA4 O1 O1 O 0 1 N N N 9.018 11.419 38.489 -3.178 1.441 0.661 O1 ZA4 13 ZA4 O2 O2 O 0 1 N N N 8.226 10.394 36.298 -4.391 -0.293 -0.050 O2 ZA4 14 ZA4 OXT OXT O 0 1 N Y N 10.600 9.873 37.268 -2.568 -0.641 1.189 OXT ZA4 15 ZA4 H11 H11 H 0 1 N N N 11.014 10.455 44.157 4.520 -1.028 0.633 H11 ZA4 16 ZA4 H12 H12 H 0 1 N N N 11.510 8.355 45.336 5.018 1.378 0.550 H12 ZA4 17 ZA4 H13 H13 H 0 1 N N N 10.896 6.175 44.340 3.249 2.993 -0.010 H13 ZA4 18 ZA4 H14 H14 H 0 1 N N N 9.720 6.122 42.163 0.969 2.213 -0.491 H14 ZA4 19 ZA4 H4 H4 H 0 1 N N N 10.285 9.251 39.647 -0.683 1.492 -0.844 H4 ZA4 20 ZA4 H31C H31C H 0 0 N N N 8.984 8.056 37.680 -2.684 0.699 -1.876 H31C ZA4 21 ZA4 H32C H32C H 0 0 N N N 7.633 8.972 38.481 -2.197 -0.960 -1.455 H32C ZA4 22 ZA4 H1 H1 H 0 1 N N N 8.995 11.102 39.384 -3.702 1.562 1.465 H1 ZA4 23 ZA4 H2 H2 H 0 1 N N N 7.318 10.428 36.575 -4.849 0.220 -0.730 H2 ZA4 24 ZA4 HXT HXT H 0 1 N N N 10.748 9.799 36.333 -1.667 -0.385 1.433 HXT ZA4 25 # 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 ZA4 F9 C8 SING N N 1 ZA4 C8 C11 SING Y N 2 ZA4 C8 C7 DOUB Y N 3 ZA4 C11 C12 DOUB Y N 4 ZA4 C12 C13 SING Y N 5 ZA4 C13 C14 DOUB Y N 6 ZA4 C14 C7 SING Y N 7 ZA4 C7 C5 SING N N 8 ZA4 C5 O6 DOUB N N 9 ZA4 C5 N4 SING N N 10 ZA4 N4 C3 SING N N 11 ZA4 C3 B SING N N 12 ZA4 B O1 SING N N 13 ZA4 B O2 SING N N 14 ZA4 B OXT SING N N 15 ZA4 C11 H11 SING N N 16 ZA4 C12 H12 SING N N 17 ZA4 C13 H13 SING N N 18 ZA4 C14 H14 SING N N 19 ZA4 N4 H4 SING N N 20 ZA4 C3 H31C SING N N 21 ZA4 C3 H32C SING N N 22 ZA4 O1 H1 SING N N 23 ZA4 O2 H2 SING N N 24 ZA4 OXT HXT SING N N 25 # 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 ZA4 SMILES_CANONICAL CACTVS 3.352 "O[B-](O)(O)CNC(=O)c1ccccc1F" ZA4 SMILES CACTVS 3.352 "O[B-](O)(O)CNC(=O)c1ccccc1F" ZA4 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[B-](CNC(=O)c1ccccc1F)(O)(O)O" ZA4 SMILES "OpenEye OEToolkits" 1.6.1 "[B-](CNC(=O)c1ccccc1F)(O)(O)O" ZA4 InChI InChI 1.03 "InChI=1S/C8H10BFNO4/c10-7-4-2-1-3-6(7)8(12)11-5-9(13,14)15/h1-4,13-15H,5H2,(H,11,12)/q-1" ZA4 InChIKey InChI 1.03 GSERMWXQEOLTTB-UHFFFAOYSA-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 ZA4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2-fluorophenyl)carbonylamino]methyl-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 ZA4 "Create component" 2010-12-15 EBI ZA4 "Modify aromatic_flag" 2011-06-04 RCSB ZA4 "Modify descriptor" 2011-06-04 RCSB #