data_5AB # _chem_comp.id 5AB _chem_comp.name "[(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H17 B N O5" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2011-06-28 _chem_comp.pdbx_modified_date 2011-07-15 _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 206.025 _chem_comp.one_letter_code A _chem_comp.three_letter_code 5AB _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 3SJT _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 5AB B1 B1 B -1 1 N N N 17.175 -15.675 41.741 3.849 0.071 -0.029 B1 5AB 1 5AB C1 C1 C 0 1 N N S 22.665 -12.147 41.740 -2.501 -0.383 0.112 C1 5AB 2 5AB N1 N1 N 0 1 N N N 22.655 -11.729 40.343 -2.528 -1.415 -0.933 N1 5AB 3 5AB O1 O1 O 0 1 N N N 23.665 -13.801 43.279 -4.837 0.087 -0.534 O1 5AB 4 5AB C2 C2 C 0 1 N N N 23.587 -13.353 42.066 -3.665 0.556 -0.079 C2 5AB 5 5AB O2 O2 O 0 1 N N N 16.796 -14.901 40.557 3.888 0.754 -1.213 O2 5AB 6 5AB C3 C3 C 0 1 N N N 21.222 -12.416 42.162 -1.192 0.403 0.020 C3 5AB 7 5AB O3 O3 O 0 1 N N N 16.916 -17.099 41.512 4.905 -0.794 0.033 O3 5AB 8 5AB C4 C4 C 0 1 N N N 20.532 -13.719 41.780 -0.010 -0.566 0.090 C4 5AB 9 5AB O4 O4 O 0 1 N N N 16.294 -15.273 42.813 3.923 0.956 1.010 O4 5AB 10 5AB C5 C5 C 0 1 N N N 19.193 -14.065 42.415 1.300 0.220 -0.002 C5 5AB 11 5AB O5 O5 O 0 1 N N N 24.330 -13.979 41.210 -3.542 1.730 0.177 O5 5AB 12 5AB C6 C6 C 0 1 N N N 18.662 -15.448 42.070 2.482 -0.749 0.067 C6 5AB 13 5AB C9 C9 C 0 1 N N N 23.118 -10.946 42.565 -2.602 -1.047 1.487 C9 5AB 14 5AB H1N1 H1N1 H 0 0 N N N 22.036 -10.951 40.232 -3.353 -1.989 -0.853 H1N1 5AB 15 5AB H2N1 H2N1 H 0 0 N N N 23.579 -11.462 40.068 -2.462 -1.001 -1.851 H2N1 5AB 16 5AB HO2 HO2 H 0 1 N N N 15.878 -15.048 40.363 4.693 1.276 -1.339 HO2 5AB 17 5AB H13 H13 H 0 1 N N N 21.218 -12.384 43.262 -1.160 0.948 -0.924 H13 5AB 18 5AB H23 H23 H 0 1 N N N 20.621 -11.613 41.710 -1.132 1.109 0.849 H23 5AB 19 5AB HO3 HO3 H 0 1 N N N 15.996 -17.226 41.310 4.917 -1.452 -0.676 HO3 5AB 20 5AB H14 H14 H 0 1 N N N 20.356 -13.670 40.695 -0.041 -1.110 1.033 H14 5AB 21 5AB H24 H24 H 0 1 N N N 21.224 -14.528 42.057 -0.069 -1.271 -0.739 H24 5AB 22 5AB HO4 HO4 H 0 1 N N N 15.393 -15.433 42.560 3.204 1.602 1.029 HO4 5AB 23 5AB H15 H15 H 0 1 N N N 19.317 -14.017 43.507 1.331 0.765 -0.946 H15 5AB 24 5AB H25 H25 H 0 1 N N N 18.456 -13.327 42.066 1.359 0.925 0.826 H25 5AB 25 5AB H16 H16 H 0 1 N N N 18.871 -16.075 42.949 2.423 -1.454 -0.762 H16 5AB 26 5AB H26 H26 H 0 1 N N N 19.217 -15.765 41.175 2.451 -1.293 1.010 H26 5AB 27 5AB H19 H19 H 0 1 N N N 22.472 -10.084 42.343 -3.535 -1.607 1.552 H19 5AB 28 5AB H29 H29 H 0 1 N N N 23.049 -11.190 43.635 -1.761 -1.725 1.625 H29 5AB 29 5AB H39 H39 H 0 1 N N N 24.159 -10.699 42.311 -2.583 -0.281 2.262 H39 5AB 30 5AB H17 H17 H 0 1 N N N 24.274 -14.529 43.310 -5.554 0.727 -0.641 H17 5AB 31 # 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 5AB B1 C6 SING N N 1 5AB B1 O4 SING N N 2 5AB C1 C2 SING N N 3 5AB C1 C3 SING N N 4 5AB C1 C9 SING N N 5 5AB N1 C1 SING N N 6 5AB N1 H1N1 SING N N 7 5AB N1 H2N1 SING N N 8 5AB C2 O1 SING N N 9 5AB O2 B1 SING N N 10 5AB O2 HO2 SING N N 11 5AB C3 H13 SING N N 12 5AB C3 H23 SING N N 13 5AB O3 B1 SING N N 14 5AB O3 HO3 SING N N 15 5AB C4 C3 SING N N 16 5AB C4 C5 SING N N 17 5AB C4 H14 SING N N 18 5AB C4 H24 SING N N 19 5AB O4 HO4 SING N N 20 5AB C5 H15 SING N N 21 5AB C5 H25 SING N N 22 5AB O5 C2 DOUB N N 23 5AB C6 C5 SING N N 24 5AB C6 H16 SING N N 25 5AB C6 H26 SING N N 26 5AB C9 H19 SING N N 27 5AB C9 H29 SING N N 28 5AB C9 H39 SING N N 29 5AB O1 H17 SING N N 30 # 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 5AB SMILES ACDLabs 12.01 "O=C(O)C(N)(CCCC[B-](O)(O)O)C" 5AB InChI InChI 1.03 "InChI=1S/C7H17BNO5/c1-7(9,6(10)11)4-2-3-5-8(12,13)14/h12-14H,2-5,9H2,1H3,(H,10,11)/q-1/t7-/m0/s1" 5AB InChIKey InChI 1.03 QCQHNLBDTJIODE-ZETCQYMHSA-N 5AB SMILES_CANONICAL CACTVS 3.370 "C[C@](N)(CCCC[B-](O)(O)O)C(O)=O" 5AB SMILES CACTVS 3.370 "C[C](N)(CCCC[B-](O)(O)O)C(O)=O" 5AB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[B-](CCCC[C@@](C)(C(=O)O)N)(O)(O)O" 5AB SMILES "OpenEye OEToolkits" 1.7.2 "[B-](CCCCC(C)(C(=O)O)N)(O)(O)O" # 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 5AB "SYSTEMATIC NAME" ACDLabs 12.01 "[(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate(1-)" 5AB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(5S)-5-azanyl-5-methyl-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5AB "Create component" 2011-06-28 RCSB 5AB "Modify name" 2011-06-29 RCSB 5AB "Other modification" 2011-07-12 RCSB #