data_FP5 # _chem_comp.id FP5 _chem_comp.name "PHENYLACETAMIDOMETHYL BORONIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 B N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-12 _chem_comp.pdbx_modified_date 2011-07-22 _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 193.007 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FP5 _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 2Y55 _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 FP5 O6 O6 O 0 1 N N N 51.482 85.972 15.944 0.275 0.298 0.900 O6 FP5 1 FP5 C5 C5 C 0 1 N N N 50.381 86.528 15.868 0.463 0.679 -0.236 C5 FP5 2 FP5 N4 N4 N 0 1 N N N 49.269 85.908 15.465 1.693 1.074 -0.619 N4 FP5 3 FP5 C3 C3 C 0 1 N N N 49.104 84.519 15.036 2.804 1.042 0.336 C3 FP5 4 FP5 B B B 0 1 N N N 47.699 83.959 15.572 3.594 -0.305 0.174 B FP5 5 FP5 C7 C7 C 0 1 N N N 50.164 87.983 16.258 -0.678 0.706 -1.220 C7 FP5 6 FP5 CG CG C 0 1 Y N N 49.486 87.883 17.611 -1.933 0.214 -0.548 CG FP5 7 FP5 CD2 CD2 C 0 1 Y N N 50.252 87.824 18.768 -2.770 1.108 0.094 CD2 FP5 8 FP5 CE2 CE2 C 0 1 Y N N 49.648 87.709 20.013 -3.922 0.657 0.711 CE2 FP5 9 FP5 CZ CZ C 0 1 Y N N 48.270 87.638 20.103 -4.237 -0.689 0.685 CZ FP5 10 FP5 CE1 CE1 C 0 1 Y N N 47.504 87.683 18.943 -3.401 -1.583 0.043 CE1 FP5 11 FP5 CD1 CD1 C 0 1 Y N N 48.102 87.800 17.695 -2.251 -1.131 -0.577 CD1 FP5 12 FP5 O1 O1 O 0 1 N Y N 47.337 84.266 16.941 3.182 -1.259 -0.794 O1 FP5 13 FP5 O2 O2 O 0 1 N Y N 47.238 84.810 14.493 4.721 -0.570 0.996 O2 FP5 14 FP5 H4 H4 H 0 1 N N N 48.440 86.467 15.455 1.844 1.379 -1.528 H4 FP5 15 FP5 H71C H71C H 0 0 N N N 51.115 88.531 16.321 -0.830 1.727 -1.572 H71C FP5 16 FP5 H72C H72C H 0 0 N N N 49.568 88.540 15.520 -0.442 0.062 -2.067 H72C FP5 17 FP5 H31C H31C H 0 0 N N N 49.124 84.469 13.937 3.473 1.881 0.144 H31C FP5 18 FP5 H32C H32C H 0 0 N N N 49.923 83.909 15.445 2.412 1.114 1.350 H32C FP5 19 FP5 HD2 HD2 H 0 1 N N N 51.329 87.868 18.699 -2.524 2.160 0.113 HD2 FP5 20 FP5 HD1 HD1 H 0 1 N N N 47.498 87.826 16.800 -1.600 -1.829 -1.083 HD1 FP5 21 FP5 HE2 HE2 H 0 1 N N N 50.252 87.675 20.908 -4.575 1.355 1.212 HE2 FP5 22 FP5 HZ HZ H 0 1 N N N 47.792 87.548 21.067 -5.136 -1.042 1.168 HZ FP5 23 FP5 HE1 HE1 H 0 1 N N N 46.428 87.626 19.014 -3.647 -2.635 0.024 HE1 FP5 24 FP5 HB1 HB1 H 0 1 N N N 48.124 84.333 17.470 3.730 -2.055 -0.820 HB1 FP5 25 FP5 HB2 HB2 H 0 1 N N N 47.137 85.699 14.811 5.142 -1.423 0.824 HB2 FP5 26 # 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 FP5 O6 C5 DOUB N N 1 FP5 C5 N4 SING N N 2 FP5 C5 C7 SING N N 3 FP5 N4 C3 SING N N 4 FP5 C3 B SING N N 5 FP5 B O1 SING N N 6 FP5 B O2 SING N N 7 FP5 C7 CG SING N N 8 FP5 CG CD2 DOUB Y N 9 FP5 CG CD1 SING Y N 10 FP5 CD2 CE2 SING Y N 11 FP5 CE2 CZ DOUB Y N 12 FP5 CZ CE1 SING Y N 13 FP5 CE1 CD1 DOUB Y N 14 FP5 N4 H4 SING N N 15 FP5 C7 H71C SING N N 16 FP5 C7 H72C SING N N 17 FP5 C3 H31C SING N N 18 FP5 C3 H32C SING N N 19 FP5 CD2 HD2 SING N N 20 FP5 CD1 HD1 SING N N 21 FP5 CE2 HE2 SING N N 22 FP5 CZ HZ SING N N 23 FP5 CE1 HE1 SING N N 24 FP5 O1 HB1 SING N N 25 FP5 O2 HB2 SING N N 26 # 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 FP5 SMILES_CANONICAL CACTVS 3.352 "OB(O)CNC(=O)Cc1ccccc1" FP5 SMILES CACTVS 3.352 "OB(O)CNC(=O)Cc1ccccc1" FP5 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "B(CNC(=O)Cc1ccccc1)(O)O" FP5 SMILES "OpenEye OEToolkits" 1.6.1 "B(CNC(=O)Cc1ccccc1)(O)O" FP5 InChI InChI 1.03 "InChI=1S/C9H12BNO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12)" FP5 InChIKey InChI 1.03 WPZJZIUTEZTIJI-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 FP5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2-phenylethanoylamino)methylboronic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FP5 "Create component" 2011-01-12 EBI FP5 "Modify name" 2011-02-14 EBI FP5 "Modify formula" 2011-02-14 EBI FP5 "Modify formal charge" 2011-02-14 EBI FP5 "Modify charge" 2011-02-14 EBI FP5 "Modify aromatic_flag" 2011-06-04 RCSB FP5 "Modify descriptor" 2011-06-04 RCSB #