data_QRA # _chem_comp.id QRA _chem_comp.name "3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H24 B N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2019-12-11 _chem_comp.pdbx_modified_date 2020-05-01 _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 287.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QRA _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 6V7E _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 QRA N1 N1 N 0 1 N N N 12.635 4.119 26.508 -3.044 -1.345 -1.071 N1 QRA 1 QRA C4 C1 C 0 1 N N N 14.811 4.467 27.384 -2.982 -1.812 1.312 C4 QRA 2 QRA C5 C2 C 0 1 N N N 13.838 4.422 28.561 -4.000 -2.743 0.608 C5 QRA 3 QRA C6 C3 C 0 1 N N N 12.449 4.509 27.949 -4.342 -1.966 -0.690 C6 QRA 4 QRA C7 C4 C 0 1 N N N 14.537 3.942 24.865 -0.885 -1.056 0.116 C7 QRA 5 QRA C8 C5 C 0 1 N N S 13.998 4.681 23.636 -0.438 0.256 -0.567 C8 QRA 6 QRA C10 C6 C 0 1 N N N 14.402 3.156 21.589 2.001 -0.203 -0.280 C10 QRA 7 QRA O O1 O 0 1 N N N 16.322 6.591 24.113 -0.461 3.483 -0.208 O QRA 8 QRA C1 C7 C 0 1 N N N 15.211 6.944 23.742 -1.041 2.459 0.439 C1 QRA 9 QRA O1 O2 O 0 1 N N N 15.011 8.012 23.011 -1.143 2.485 1.642 O1 QRA 10 QRA C C8 C 0 1 N N S 13.890 6.200 24.099 -1.566 1.278 -0.337 C QRA 11 QRA N N2 N 0 1 N N N 12.679 6.870 23.600 -2.110 1.725 -1.626 N QRA 12 QRA C9 C9 C 0 1 N N N 14.806 4.413 22.357 0.862 0.759 0.064 C9 QRA 13 QRA C11 C10 C 0 1 N N N 15.113 2.999 20.244 3.301 0.300 0.351 C11 QRA 14 QRA B B1 B -1 1 N N N 14.700 1.656 19.575 4.490 -0.703 -0.009 B QRA 15 QRA O4 O3 O 0 1 N N N 15.268 1.531 18.204 4.199 -1.947 0.478 O4 QRA 16 QRA O3 O4 O 0 1 N N N 15.154 0.523 20.356 4.637 -0.767 -1.366 O3 QRA 17 QRA O2 O5 O 0 1 N N N 13.244 1.427 19.367 5.652 -0.254 0.555 O2 QRA 18 QRA C3 C11 C 0 1 N N S 13.999 4.679 26.100 -2.417 -0.937 0.191 C3 QRA 19 QRA C2 C12 C 0 1 N N N 13.934 6.148 25.645 -2.660 0.555 0.478 C2 QRA 20 QRA H1 H1 H 0 1 N N N 11.912 4.516 25.943 -3.188 -0.551 -1.677 H1 QRA 21 QRA H3 H3 H 0 1 N N N 15.365 3.519 27.322 -3.484 -1.196 2.058 H3 QRA 22 QRA H4 H4 H 0 1 N N N 15.520 5.298 27.518 -2.189 -2.398 1.776 H4 QRA 23 QRA H5 H5 H 0 1 N N N 13.953 3.481 29.118 -3.544 -3.705 0.372 H5 QRA 24 QRA H6 H6 H 0 1 N N N 14.014 5.272 29.237 -4.889 -2.879 1.224 H6 QRA 25 QRA H7 H7 H 0 1 N N N 12.056 5.534 28.025 -5.091 -1.200 -0.493 H7 QRA 26 QRA H8 H8 H 0 1 N N N 11.760 3.814 28.452 -4.684 -2.649 -1.467 H8 QRA 27 QRA H9 H9 H 0 1 N N N 14.186 2.900 24.864 -0.598 -1.917 -0.488 H9 QRA 28 QRA H10 H10 H 0 1 N N N 15.637 3.958 24.864 -0.458 -1.132 1.116 H10 QRA 29 QRA H11 H11 H 0 1 N N N 12.972 4.327 23.459 -0.296 0.091 -1.635 H11 QRA 30 QRA H12 H12 H 0 1 N N N 13.318 3.195 21.406 1.769 -1.194 0.108 H12 QRA 31 QRA H13 H13 H 0 1 N N N 14.638 2.279 22.210 2.118 -0.254 -1.362 H13 QRA 32 QRA H14 H14 H 0 1 N N N 16.973 7.202 23.790 -0.140 4.218 0.332 H14 QRA 33 QRA H15 H15 H 0 1 N N N 12.665 7.817 23.921 -2.851 2.397 -1.492 H15 QRA 34 QRA H16 H16 H 0 1 N N N 12.679 6.857 22.600 -1.382 2.102 -2.215 H16 QRA 35 QRA H18 H18 H 0 1 N N N 15.865 4.316 22.637 1.094 1.751 -0.324 H18 QRA 36 QRA H19 H19 H 0 1 N N N 14.681 5.277 21.687 0.744 0.810 1.147 H19 QRA 37 QRA H20 H20 H 0 1 N N N 16.201 3.006 20.405 3.533 1.292 -0.037 H20 QRA 38 QRA H21 H21 H 0 1 N N N 14.834 3.835 19.585 3.183 0.352 1.433 H21 QRA 39 QRA H22 H22 H 0 1 N N N 16.208 1.664 18.237 4.880 -2.610 0.296 H22 QRA 40 QRA H23 H23 H 0 1 N N N 14.802 0.583 21.236 3.850 -1.079 -1.833 H23 QRA 41 QRA H24 H24 H 0 1 N N N 12.791 1.488 20.200 5.619 -0.183 1.519 H24 QRA 42 QRA H25 H25 H 0 1 N N N 14.824 6.685 26.006 -2.545 0.763 1.542 H25 QRA 43 QRA H26 H26 H 0 1 N N N 13.029 6.621 26.055 -3.651 0.852 0.135 H26 QRA 44 # # 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 QRA O4 B SING N N 1 QRA O2 B SING N N 2 QRA B C11 SING N N 3 QRA B O3 SING N N 4 QRA C11 C10 SING N N 5 QRA C10 C9 SING N N 6 QRA C9 C8 SING N N 7 QRA O1 C1 DOUB N N 8 QRA N C SING N N 9 QRA C8 C SING N N 10 QRA C8 C7 SING N N 11 QRA C1 C SING N N 12 QRA C1 O SING N N 13 QRA C C2 SING N N 14 QRA C7 C3 SING N N 15 QRA C2 C3 SING N N 16 QRA C3 N1 SING N N 17 QRA C3 C4 SING N N 18 QRA N1 C6 SING N N 19 QRA C4 C5 SING N N 20 QRA C6 C5 SING N N 21 QRA N1 H1 SING N N 22 QRA C4 H3 SING N N 23 QRA C4 H4 SING N N 24 QRA C5 H5 SING N N 25 QRA C5 H6 SING N N 26 QRA C6 H7 SING N N 27 QRA C6 H8 SING N N 28 QRA C7 H9 SING N N 29 QRA C7 H10 SING N N 30 QRA C8 H11 SING N N 31 QRA C10 H12 SING N N 32 QRA C10 H13 SING N N 33 QRA O H14 SING N N 34 QRA N H15 SING N N 35 QRA N H16 SING N N 36 QRA C9 H18 SING N N 37 QRA C9 H19 SING N N 38 QRA C11 H20 SING N N 39 QRA C11 H21 SING N N 40 QRA O4 H22 SING N N 41 QRA O3 H23 SING N N 42 QRA O2 H24 SING N N 43 QRA C2 H25 SING N N 44 QRA C2 H26 SING N N 45 # # 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 QRA SMILES ACDLabs 12.01 "N1CCCC12CC(C(C(O)=O)(C2)N)CCC[B-](O)(O)O" QRA InChI InChI 1.03 "InChI=1S/C12H24BN2O5/c14-12(10(16)17)8-11(4-2-6-15-11)7-9(12)3-1-5-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/t9-,11-,12-/m0/s1" QRA InChIKey InChI 1.03 VWVXVOZFOIRCBA-DLOVCJGASA-N QRA SMILES_CANONICAL CACTVS 3.385 "N[C@]1(C[C@]2(CCCN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O" QRA SMILES CACTVS 3.385 "N[C]1(C[C]2(CCCN2)C[CH]1CCC[B-](O)(O)O)C(O)=O" QRA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-](CCC[C@H]1C[C@@]2(CCCN2)C[C@]1(C(=O)O)N)(O)(O)O" QRA SMILES "OpenEye OEToolkits" 2.0.7 "[B-](CCCC1CC2(CCCN2)CC1(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 QRA "SYSTEMATIC NAME" ACDLabs 12.01 "{3-[(5S,7S,8S)-8-amino-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl}(trihydroxy)borate(1-)" QRA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-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 QRA "Create component" 2019-12-11 RCSB QRA "Initial release" 2020-05-06 RCSB ##