data_PBA # _chem_comp.id PBA _chem_comp.name "PHENYLETHANE BORONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 B O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 149.983 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PBA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6CHA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 PBA B B B 0 1 N N N 25.294 20.093 34.825 -0.000 -0.174 2.870 B PBA 1 PBA O1 O1 O 0 1 N N N 25.889 18.805 35.243 -0.006 -1.191 3.861 O1 PBA 2 PBA O2 O2 O 0 1 N N N 24.599 20.273 33.512 0.006 1.191 3.255 O2 PBA 3 PBA CA CA C 0 1 N N N 25.409 21.168 35.908 -0.003 -0.561 1.349 CA PBA 4 PBA CB CB C 0 1 N N N 24.131 21.245 36.746 0.003 0.710 0.499 CB PBA 5 PBA CG CG C 0 1 Y N N 23.077 21.975 35.945 0.001 0.338 -0.961 CG PBA 6 PBA CD1 CD1 C 0 1 Y N N 23.104 21.854 34.531 -1.196 0.175 -1.631 CD1 PBA 7 PBA CD2 CD2 C 0 1 Y N N 22.139 22.817 36.521 1.198 0.167 -1.632 CD2 PBA 8 PBA CE1 CE1 C 0 1 Y N N 22.228 22.615 33.747 -1.198 -0.165 -2.970 CE1 PBA 9 PBA CE2 CE2 C 0 1 Y N N 21.248 23.573 35.767 1.196 -0.177 -2.971 CE2 PBA 10 PBA CZ CZ C 0 1 Y N N 21.301 23.490 34.350 -0.002 -0.342 -3.640 CZ PBA 11 PBA HO1 HO1 H 0 1 N N N 26.330 18.690 36.076 -0.003 -0.745 4.719 HO1 PBA 12 PBA HO2 HO2 H 0 1 N N N 24.216 21.100 33.243 0.006 1.209 4.222 HO2 PBA 13 PBA HA1 1HA H 0 1 N N N 26.309 21.012 36.546 0.883 -1.154 1.123 HA1 PBA 14 PBA HA2 2HA H 0 1 N N N 25.676 22.160 35.474 -0.896 -1.144 1.123 HA2 PBA 15 PBA HB1 1HB H 0 1 N N N 23.786 20.243 37.094 -0.883 1.302 0.724 HB1 PBA 16 PBA HB2 2HB H 0 1 N N N 24.302 21.704 37.747 0.897 1.293 0.724 HB2 PBA 17 PBA HD1 HD1 H 0 1 N N N 23.810 21.164 34.038 -2.130 0.312 -1.107 HD1 PBA 18 PBA HD2 HD2 H 0 1 N N N 22.100 22.888 37.621 2.134 0.296 -1.109 HD2 PBA 19 PBA HE1 HE1 H 0 1 N N N 22.268 22.524 32.648 -2.134 -0.294 -3.494 HE1 PBA 20 PBA HE2 HE2 H 0 1 N N N 20.518 24.221 36.279 2.130 -0.315 -3.494 HE2 PBA 21 PBA HZ HZ H 0 1 N N N 20.628 24.099 33.723 -0.003 -0.609 -4.687 HZ PBA 22 # 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 PBA B O1 SING N N 1 PBA B O2 SING N N 2 PBA B CA SING N N 3 PBA O1 HO1 SING N N 4 PBA O2 HO2 SING N N 5 PBA CA CB SING N N 6 PBA CA HA1 SING N N 7 PBA CA HA2 SING N N 8 PBA CB CG SING N N 9 PBA CB HB1 SING N N 10 PBA CB HB2 SING N N 11 PBA CG CD1 DOUB Y N 12 PBA CG CD2 SING Y N 13 PBA CD1 CE1 SING Y N 14 PBA CD1 HD1 SING N N 15 PBA CD2 CE2 DOUB Y N 16 PBA CD2 HD2 SING N N 17 PBA CE1 CZ DOUB Y N 18 PBA CE1 HE1 SING N N 19 PBA CE2 CZ SING Y N 20 PBA CE2 HE2 SING N N 21 PBA CZ HZ SING N N 22 # 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 PBA SMILES ACDLabs 10.04 "OB(O)CCc1ccccc1" PBA SMILES_CANONICAL CACTVS 3.341 "OB(O)CCc1ccccc1" PBA SMILES CACTVS 3.341 "OB(O)CCc1ccccc1" PBA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B(CCc1ccccc1)(O)O" PBA SMILES "OpenEye OEToolkits" 1.5.0 "B(CCc1ccccc1)(O)O" PBA InChI InChI 1.03 "InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2" PBA InChIKey InChI 1.03 VPRUMANMDWQMNF-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 PBA "SYSTEMATIC NAME" ACDLabs 10.04 "(2-phenylethyl)boronic acid" PBA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenethylboronic 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 PBA "Create component" 1999-07-08 RCSB PBA "Modify descriptor" 2011-06-04 RCSB #