data_GK2 # _chem_comp.id GK2 _chem_comp.name "[(2~{R})-1-[(2~{R})-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 B N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-19 _chem_comp.pdbx_modified_date 2019-07-26 _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 214.070 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GK2 _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 6HP8 _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 GK2 C4 C1 C 0 1 N N R 44.629 213.798 318.722 1.759 0.502 -0.520 C4 GK2 1 GK2 C3 C2 C 0 1 N N N 45.469 212.979 319.696 2.389 1.801 0.026 C3 GK2 2 GK2 C2 C3 C 0 1 N N N 45.239 213.544 321.083 1.151 2.671 0.370 C2 GK2 3 GK2 C1 C4 C 0 1 N N N 44.297 214.730 320.941 0.148 1.600 0.867 C1 GK2 4 GK2 N5 N1 N 0 1 N N N 44.135 214.939 319.505 0.388 0.428 0.005 N5 GK2 5 GK2 C8 C5 C 0 1 N N N 43.646 216.007 318.867 -0.503 -0.548 -0.258 C8 GK2 6 GK2 C9 C6 C 0 1 N N R 43.158 217.235 319.597 -1.842 -0.554 0.433 C9 GK2 7 GK2 C10 C7 C 0 1 N N N 42.105 217.019 320.695 -2.902 0.031 -0.502 C10 GK2 8 GK2 C11 C8 C 0 1 N N N 41.424 218.356 320.992 -4.277 -0.068 0.160 C11 GK2 9 GK2 C12 C9 C 0 1 N N N 41.073 215.935 320.372 -2.577 1.499 -0.787 C12 GK2 10 GK2 N13 N2 N 0 1 N N N 44.314 218.011 320.129 -2.206 -1.933 0.784 N13 GK2 11 GK2 O14 O1 O 0 1 N N N 43.600 216.047 317.652 -0.227 -1.423 -1.052 O14 GK2 12 GK2 B15 B1 B 0 1 N N N 43.448 212.895 318.096 2.586 -0.739 -0.031 B15 GK2 13 GK2 O16 O2 O 0 1 N Y N 42.597 212.260 319.204 3.639 -1.252 -0.834 O16 GK2 14 GK2 O17 O3 O 0 1 N N N 42.511 213.718 317.205 2.281 -1.349 1.214 O17 GK2 15 GK2 H1 H1 H 0 1 N N N 45.266 214.152 317.898 1.737 0.530 -1.610 H1 GK2 16 GK2 H2 H2 H 0 1 N N N 45.159 211.924 319.664 2.978 1.597 0.920 H2 GK2 17 GK2 H3 H3 H 0 1 N N N 46.534 213.057 319.431 3.000 2.284 -0.737 H3 GK2 18 GK2 H4 H4 H 0 1 N N N 44.785 212.779 321.730 1.383 3.385 1.159 H4 GK2 19 GK2 H5 H5 H 0 1 N N N 46.194 213.873 321.518 0.772 3.179 -0.517 H5 GK2 20 GK2 H6 H6 H 0 1 N N N 44.733 215.624 321.412 0.345 1.351 1.910 H6 GK2 21 GK2 H7 H7 H 0 1 N N N 43.326 214.506 321.408 -0.876 1.956 0.750 H7 GK2 22 GK2 H8 H8 H 0 1 N N N 42.678 217.872 318.840 -1.785 0.049 1.340 H8 GK2 23 GK2 H9 H9 H 0 1 N N N 42.637 216.708 321.606 -2.908 -0.528 -1.438 H9 GK2 24 GK2 H10 H10 H 0 1 N N N 40.667 218.216 321.777 -4.271 0.490 1.096 H10 GK2 25 GK2 H11 H11 H 0 1 N N N 42.176 219.083 321.333 -5.032 0.349 -0.507 H11 GK2 26 GK2 H12 H12 H 0 1 N N N 40.940 218.731 320.079 -4.509 -1.114 0.363 H12 GK2 27 GK2 H13 H13 H 0 1 N N N 40.361 215.846 321.206 -2.666 2.076 0.134 H13 GK2 28 GK2 H14 H14 H 0 1 N N N 40.531 216.207 319.454 -1.559 1.578 -1.168 H14 GK2 29 GK2 H15 H15 H 0 1 N N N 41.586 214.973 320.224 -3.274 1.888 -1.528 H15 GK2 30 GK2 H16 H16 H 0 1 N N N 43.979 218.821 320.610 -2.265 -2.513 -0.040 H16 GK2 31 GK2 H17 H17 H 0 1 N N N 44.836 217.439 320.762 -1.556 -2.320 1.452 H17 GK2 32 GK2 H19 H19 H 0 1 N N N 43.153 211.742 319.774 4.089 -2.017 -0.451 H19 GK2 33 GK2 H20 H20 H 0 1 N N N 42.762 214.633 317.241 2.843 -2.106 1.430 H20 GK2 34 # # 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 GK2 O17 B15 SING N N 1 GK2 O14 C8 DOUB N N 2 GK2 B15 C4 SING N N 3 GK2 B15 O16 SING N N 4 GK2 C4 N5 SING N N 5 GK2 C4 C3 SING N N 6 GK2 C8 N5 SING N N 7 GK2 C8 C9 SING N N 8 GK2 N5 C1 SING N N 9 GK2 C9 N13 SING N N 10 GK2 C9 C10 SING N N 11 GK2 C3 C2 SING N N 12 GK2 C12 C10 SING N N 13 GK2 C10 C11 SING N N 14 GK2 C1 C2 SING N N 15 GK2 C4 H1 SING N N 16 GK2 C3 H2 SING N N 17 GK2 C3 H3 SING N N 18 GK2 C2 H4 SING N N 19 GK2 C2 H5 SING N N 20 GK2 C1 H6 SING N N 21 GK2 C1 H7 SING N N 22 GK2 C9 H8 SING N N 23 GK2 C10 H9 SING N N 24 GK2 C11 H10 SING N N 25 GK2 C11 H11 SING N N 26 GK2 C11 H12 SING N N 27 GK2 C12 H13 SING N N 28 GK2 C12 H14 SING N N 29 GK2 C12 H15 SING N N 30 GK2 N13 H16 SING N N 31 GK2 N13 H17 SING N N 32 GK2 O16 H19 SING N N 33 GK2 O17 H20 SING N N 34 # # 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 GK2 InChI InChI 1.03 "InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8+/m0/s1" GK2 InChIKey InChI 1.03 FKCMADOPPWWGNZ-JGVFFNPUSA-N GK2 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O" GK2 SMILES CACTVS 3.385 "CC(C)[CH](N)C(=O)N1CCC[CH]1B(O)O" GK2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B([C@@H]1CCCN1C(=O)[C@@H](C(C)C)N)(O)O" GK2 SMILES "OpenEye OEToolkits" 2.0.6 "B(C1CCCN1C(=O)C(C(C)C)N)(O)O" # _pdbx_chem_comp_identifier.comp_id GK2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(2~{R})-1-[(2~{R})-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]boronic 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 GK2 "Create component" 2018-09-19 EBI GK2 "Initial release" 2019-07-31 RCSB ##