data_BO8 # _chem_comp.id BO8 _chem_comp.name "(D-ALPHA-AMINOPIMELYLAMINO)-D-1-ETHYLBORONIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 B N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2010-05-04 _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 263.076 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BO8 _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 2XDM _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 BO8 O1 O1 O 0 1 N N N 17.910 64.836 -15.864 1.462 0.763 1.104 O1 BO8 1 BO8 C1 C1 C 0 1 N N N 17.682 65.375 -16.939 1.522 0.534 -0.086 C1 BO8 2 BO8 N N N 0 1 N N N 16.895 66.460 -17.101 2.717 0.512 -0.708 N BO8 3 BO8 CA CA C 0 1 N N S 16.248 67.067 -16.100 3.944 0.766 0.052 CA BO8 4 BO8 B B B -1 1 N N N 16.548 68.519 -15.952 4.720 -0.611 0.283 B BO8 5 BO8 OB1 OB1 O 0 1 N N N 16.419 69.285 -17.274 5.039 -1.163 -0.926 OB1 BO8 6 BO8 OB2 OB2 O 0 1 N N N 17.970 68.738 -15.425 5.865 -0.375 0.992 OB2 BO8 7 BO8 CB CB C 0 1 N N N 14.752 66.880 -16.310 4.838 1.731 -0.729 CB BO8 8 BO8 CA1 CA1 C 0 1 N N N 18.337 64.801 -18.172 0.261 0.268 -0.867 CA1 BO8 9 BO8 CB1 CB1 C 0 1 N N N 17.403 63.765 -18.769 -0.945 0.344 0.072 CB1 BO8 10 BO8 CG1 CG1 C 0 1 N N N 17.975 63.140 -20.042 -2.226 0.074 -0.721 CG1 BO8 11 BO8 CD1 CD1 C 0 1 N N N 17.100 61.951 -20.441 -3.432 0.151 0.217 CD1 BO8 12 BO8 CE1 CE1 C 0 1 N N R 17.366 61.333 -21.819 -4.712 -0.120 -0.576 CE1 BO8 13 BO8 NZ1 NZ1 N 0 1 N N N 16.303 60.365 -22.071 -4.696 -1.501 -1.076 NZ1 BO8 14 BO8 CZ1 CZ1 C 0 1 N N N 17.387 62.353 -22.940 -5.909 0.076 0.320 CZ1 BO8 15 BO8 O O O 0 1 N N N 18.443 63.002 -23.170 -6.364 1.314 0.570 O BO8 16 BO8 OH1 OH1 O 0 1 N N N 16.348 62.507 -23.630 -6.457 -0.881 0.813 OH1 BO8 17 BO8 OX0 OX0 O 0 1 N Y N 15.673 69.308 -15.104 3.921 -1.473 0.981 OX0 BO8 18 BO8 H H H 0 1 N N N 16.790 66.832 -18.023 2.765 0.330 -1.660 H BO8 19 BO8 HA11 HA11 H 0 0 N N N 18.524 65.601 -18.903 0.157 1.014 -1.654 HA11 BO8 20 BO8 HA12 HA12 H 0 0 N N N 19.299 64.336 -17.908 0.312 -0.726 -1.312 HA12 BO8 21 BO8 HA HA H 0 1 N N N 16.600 66.597 -15.170 3.690 1.206 1.016 HA BO8 22 BO8 HB1C HB1C H 0 0 N N N 14.247 66.835 -15.334 4.308 2.670 -0.887 HB1C BO8 23 BO8 HB2C HB2C H 0 0 N N N 14.355 67.726 -16.889 5.751 1.919 -0.164 HB2C BO8 24 BO8 HB3C HB3C H 0 0 N N N 14.573 65.943 -16.859 5.092 1.291 -1.694 HB3C BO8 25 BO8 HB1 HB1 H 0 1 N N N 16.392 70.218 -17.098 4.274 -1.357 -1.484 HB1 BO8 26 BO8 HB2 HB2 H 0 1 N N N 18.575 68.783 -16.156 5.714 0.018 1.863 HB2 BO8 27 BO8 HX0 HX0 H 0 1 N N N 16.105 69.480 -14.276 4.330 -2.332 1.158 HX0 BO8 28 BO8 HB11 HB11 H 0 0 N N N 17.243 62.968 -18.028 -0.841 -0.402 0.859 HB11 BO8 29 BO8 HB12 HB12 H 0 0 N N N 16.460 64.268 -19.031 -0.997 1.338 0.517 HB12 BO8 30 BO8 HG11 HG11 H 0 0 N N N 17.980 63.885 -20.851 -2.330 0.820 -1.509 HG11 BO8 31 BO8 HG12 HG12 H 0 0 N N N 19.006 62.802 -19.862 -2.174 -0.920 -1.166 HG12 BO8 32 BO8 HD11 HD11 H 0 0 N N N 17.266 61.161 -19.694 -3.328 -0.595 1.005 HD11 BO8 33 BO8 HD12 HD12 H 0 0 N N N 16.074 62.344 -20.489 -3.483 1.144 0.662 HD12 BO8 34 BO8 HE1 HE1 H 0 1 N N N 18.363 60.869 -21.804 -4.772 0.571 -1.417 HE1 BO8 35 BO8 HZ11 HZ11 H 0 0 N N N 15.842 60.144 -21.211 -4.642 -2.161 -0.314 HZ11 BO8 36 BO8 HZ12 HZ12 H 0 0 N N N 15.642 60.755 -22.712 -5.501 -1.685 -1.657 HZ12 BO8 37 BO8 HB HB H 0 1 N N N 18.304 63.582 -23.909 -7.134 1.389 1.150 HB BO8 38 # 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 BO8 O1 C1 DOUB N N 1 BO8 C1 N SING N N 2 BO8 C1 CA1 SING N N 3 BO8 N CA SING N N 4 BO8 CA B SING N N 5 BO8 CA CB SING N N 6 BO8 B OB1 SING N N 7 BO8 B OB2 SING N N 8 BO8 B OX0 SING N N 9 BO8 CA1 CB1 SING N N 10 BO8 CB1 CG1 SING N N 11 BO8 CG1 CD1 SING N N 12 BO8 CD1 CE1 SING N N 13 BO8 CE1 NZ1 SING N N 14 BO8 CE1 CZ1 SING N N 15 BO8 CZ1 O SING N N 16 BO8 CZ1 OH1 DOUB N N 17 BO8 N H SING N N 18 BO8 CA1 HA11 SING N N 19 BO8 CA1 HA12 SING N N 20 BO8 CA HA SING N N 21 BO8 CB HB1C SING N N 22 BO8 CB HB2C SING N N 23 BO8 CB HB3C SING N N 24 BO8 OB1 HB1 SING N N 25 BO8 OB2 HB2 SING N N 26 BO8 OX0 HX0 SING N N 27 BO8 CB1 HB11 SING N N 28 BO8 CB1 HB12 SING N N 29 BO8 CG1 HG11 SING N N 30 BO8 CG1 HG12 SING N N 31 BO8 CD1 HD11 SING N N 32 BO8 CD1 HD12 SING N N 33 BO8 CE1 HE1 SING N N 34 BO8 NZ1 HZ11 SING N N 35 BO8 NZ1 HZ12 SING N N 36 BO8 O HB SING N N 37 # 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 BO8 SMILES ACDLabs 10.04 "O=C(NC(C)[B-](O)(O)O)CCCCC(C(=O)O)N" BO8 SMILES_CANONICAL CACTVS 3.352 "C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)[B-](O)(O)O" BO8 SMILES CACTVS 3.352 "C[CH](NC(=O)CCCC[CH](N)C(O)=O)[B-](O)(O)O" BO8 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[B-]([C@@H](C)NC(=O)CCCC[C@H](C(=O)O)N)(O)(O)O" BO8 SMILES "OpenEye OEToolkits" 1.6.1 "[B-](C(C)NC(=O)CCCCC(C(=O)O)N)(O)(O)O" BO8 InChI InChI 1.03 "InChI=1S/C9H20BN2O6/c1-6(10(16,17)18)12-8(13)5-3-2-4-7(11)9(14)15/h6-7,16-18H,2-5,11H2,1H3,(H,12,13)(H,14,15)/q-1/t6-,7-/m1/s1" BO8 InChIKey InChI 1.03 ZSMKWHGOAVMEJJ-RNFRBKRXSA-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 BO8 "SYSTEMATIC NAME" ACDLabs 10.04 "[(1S)-1-{[(6R)-6-amino-6-carboxyhexanoyl]amino}ethyl](trihydroxy)borate(1-)" BO8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1S)-1-[[(6R)-6-amino-7-hydroxy-7-oxo-heptanoyl]amino]ethyl]-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 BO8 "Create component" 2010-05-04 EBI BO8 "Modify descriptor" 2011-06-04 RCSB #