data_BJH # _chem_comp.id BJH _chem_comp.name "1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 B N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-04-20 _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 267.043 _chem_comp.one_letter_code X _chem_comp.three_letter_code BJH _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 1ERQ _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 BJH C2 C2 C 0 1 N N N 40.756 38.416 31.597 0.745 -1.230 0.893 C2 BJH 1 BJH C1 C1 C 0 1 N N R 39.669 37.860 32.541 0.293 -0.109 1.831 C1 BJH 2 BJH N1 N1 N 0 1 N N N 40.288 37.184 33.680 -0.009 -0.669 3.151 N1 BJH 3 BJH C3 C3 C 0 1 N N N 40.780 37.946 34.663 0.161 0.080 4.257 C3 BJH 4 BJH C4 C4 C 0 1 N N N 41.370 37.219 35.896 -0.150 -0.496 5.614 C4 BJH 5 BJH O2 O2 O 0 1 N N N 40.787 39.181 34.597 0.567 1.219 4.161 O2 BJH 6 BJH C11 C11 C 0 1 N N N 42.352 33.759 29.473 -0.691 0.069 -3.715 C11 BJH 7 BJH O3 O3 O 0 1 N N N 41.574 33.873 28.500 -0.402 0.585 -4.925 O3 BJH 8 BJH O4 O4 O 0 1 N N N 43.041 32.716 29.660 -1.818 -0.315 -3.472 O4 BJH 9 BJH B B B 0 1 N N N 38.661 36.870 31.777 -0.991 0.577 1.246 B BJH 10 BJH OB1 OB1 O 0 1 N N N 38.869 35.415 32.153 -2.169 -0.186 1.032 OB1 BJH 11 BJH C6 C6 C 0 1 Y N N 43.179 37.794 31.549 2.335 -0.213 -0.748 C6 BJH 12 BJH C5 C5 C 0 1 Y N N 41.758 37.314 31.193 1.057 -0.653 -0.463 C5 BJH 13 BJH C7 C7 C 0 1 Y N N 44.410 36.904 31.220 2.632 0.317 -1.993 C7 BJH 14 BJH C10 C10 C 0 1 Y N N 41.597 35.960 30.495 0.062 -0.570 -1.426 C10 BJH 15 BJH C8 C8 C 0 1 Y N N 44.212 35.528 30.510 1.655 0.412 -2.960 C8 BJH 16 BJH C9 C9 C 0 1 Y N N 42.784 35.065 30.172 0.358 -0.028 -2.685 C9 BJH 17 BJH OB2 OB2 O 0 1 N N N 37.415 37.419 32.310 -0.975 1.961 0.932 OB2 BJH 18 BJH O5 O5 O 0 1 N N N 40.423 35.618 30.241 -1.192 -1.002 -1.147 O5 BJH 19 BJH H21 1H2 H 0 1 N N N 40.309 38.912 30.703 1.637 -1.706 1.299 H21 BJH 20 BJH H22 2H2 H 0 1 N N N 41.273 39.298 32.041 -0.050 -1.968 0.799 H22 BJH 21 BJH H1 H1 H 0 1 N N N 39.068 38.723 32.911 1.089 0.629 1.925 H1 BJH 22 BJH HN1 HN1 H 0 1 N N N 40.377 36.173 33.789 -0.334 -1.580 3.228 HN1 BJH 23 BJH H41 1H4 H 0 1 N N N 41.780 37.854 36.715 0.048 0.252 6.381 H41 BJH 24 BJH H42 2H4 H 0 1 N N N 40.607 36.521 36.314 -1.200 -0.786 5.653 H42 BJH 25 BJH H43 3H4 H 0 1 N N N 42.150 36.496 35.561 0.475 -1.371 5.790 H43 BJH 26 BJH HO3 HO3 H 0 1 N N N 41.056 34.656 28.359 -1.091 0.649 -5.601 HO3 BJH 27 BJH HOB1 1HOB H 0 0 N N N 38.272 34.829 31.701 -2.832 0.418 0.672 HOB1 BJH 28 BJH H6 H6 H 0 1 N N N 43.314 38.773 32.038 3.107 -0.284 0.003 H6 BJH 29 BJH H7 H7 H 0 1 N N N 45.422 37.248 31.490 3.634 0.658 -2.206 H7 BJH 30 BJH H8 H8 H 0 1 N N N 45.072 34.889 30.249 1.891 0.827 -3.928 H8 BJH 31 BJH HOB2 2HOB H 0 0 N N N 36.818 36.833 31.858 -0.091 2.288 1.149 HOB2 BJH 32 BJH HO5 HO5 H 0 1 N N N 40.323 34.778 29.808 -1.229 -1.935 -1.401 HO5 BJH 33 # 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 BJH C2 C1 SING N N 1 BJH C2 C5 SING N N 2 BJH C2 H21 SING N N 3 BJH C2 H22 SING N N 4 BJH C1 N1 SING N N 5 BJH C1 B SING N N 6 BJH C1 H1 SING N N 7 BJH N1 C3 SING N N 8 BJH N1 HN1 SING N N 9 BJH C3 C4 SING N N 10 BJH C3 O2 DOUB N N 11 BJH C4 H41 SING N N 12 BJH C4 H42 SING N N 13 BJH C4 H43 SING N N 14 BJH C11 O3 SING N N 15 BJH C11 O4 DOUB N N 16 BJH C11 C9 SING N N 17 BJH O3 HO3 SING N N 18 BJH B OB1 SING N N 19 BJH B OB2 SING N N 20 BJH OB1 HOB1 SING N N 21 BJH C6 C5 DOUB Y N 22 BJH C6 C7 SING Y N 23 BJH C6 H6 SING N N 24 BJH C5 C10 SING Y N 25 BJH C7 C8 DOUB Y N 26 BJH C7 H7 SING N N 27 BJH C10 C9 DOUB Y N 28 BJH C10 O5 SING N N 29 BJH C8 C9 SING Y N 30 BJH C8 H8 SING N N 31 BJH OB2 HOB2 SING N N 32 BJH O5 HO5 SING N N 33 # 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 BJH SMILES ACDLabs 10.04 "O=C(O)c1cccc(c1O)CC(B(O)O)NC(=O)C" BJH SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](Cc1cccc(C(O)=O)c1O)B(O)O" BJH SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1cccc(C(O)=O)c1O)B(O)O" BJH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](Cc1cccc(c1O)C(=O)O)NC(=O)C)(O)O" BJH SMILES "OpenEye OEToolkits" 1.5.0 "B(C(Cc1cccc(c1O)C(=O)O)NC(=O)C)(O)O" BJH InChI InChI 1.03 "InChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1" BJH InChIKey InChI 1.03 MSRKDROGGGBNIX-VIFPVBQESA-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 BJH "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(2R)-2-(acetylamino)-2-(dihydroxyboranyl)ethyl]-2-hydroxybenzoic acid" BJH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(2R)-2-acetamido-2-(dihydroxyboranyl)ethyl]-2-hydroxy-benzoic 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 BJH "Create component" 2000-04-20 RCSB BJH "Modify descriptor" 2011-06-04 RCSB #