data_QR1 # _chem_comp.id QR1 _chem_comp.name "{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 2019-12-10 _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 275.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QR1 _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 6V7C _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 QR1 O1 O1 O 0 1 N N N 16.415 9.149 23.202 1.831 2.136 -1.572 O1 QR1 1 QR1 C1 C1 C 0 1 N N N 16.605 8.139 23.874 1.703 2.157 -0.371 C1 QR1 2 QR1 O O2 O 0 1 N N N 17.797 7.700 24.214 1.254 3.266 0.237 O QR1 3 QR1 C C2 C 0 1 N N S 15.467 7.274 24.459 2.042 0.936 0.444 C QR1 4 QR1 N N1 N 1 1 N N N 14.196 7.860 23.925 2.559 1.337 1.759 N QR1 5 QR1 C7 C3 C 0 1 N N N 15.401 7.227 26.000 3.088 0.081 -0.296 C7 QR1 6 QR1 C4 C4 C 0 1 N N R 16.201 5.993 26.437 2.268 -0.996 -1.042 C4 QR1 7 QR1 C5 C5 C 0 1 N N N 15.510 5.357 27.634 3.071 -2.311 -1.041 C5 QR1 8 QR1 N1 N2 N 1 1 N N N 14.589 4.341 27.026 2.714 -3.051 0.182 N1 QR1 9 QR1 C6 C6 C 0 1 N N N 15.247 3.811 25.791 1.763 -2.238 0.966 C6 QR1 10 QR1 C3 C7 C 0 1 N N R 16.075 4.976 25.274 1.094 -1.294 -0.058 C3 QR1 11 QR1 C2 C8 C 0 1 N N S 15.511 5.751 24.059 0.794 0.055 0.615 C2 QR1 12 QR1 C8 C9 C 0 1 N N N 16.232 5.454 22.744 -0.408 0.718 -0.061 C8 QR1 13 QR1 C9 C10 C 0 1 N N N 15.652 4.379 21.830 -1.670 -0.097 0.230 C9 QR1 14 QR1 C10 C11 C 0 1 N N N 16.604 3.961 20.700 -2.889 0.628 -0.345 C10 QR1 15 QR1 B B1 B -1 1 N N N 16.061 2.676 19.949 -4.206 -0.222 -0.041 B QR1 16 QR1 O4 O3 O 0 1 N N N 14.635 2.640 19.604 -4.095 -1.456 -0.619 O4 QR1 17 QR1 O3 O4 O 0 1 N N N 16.167 1.441 20.733 -4.356 -0.364 1.310 O3 QR1 18 QR1 O2 O5 O 0 1 N N N 16.870 2.464 18.703 -5.295 0.426 -0.554 O2 QR1 19 QR1 H1 H1 H 0 1 N N N 18.461 8.280 23.861 1.046 4.023 -0.328 H1 QR1 20 QR1 H2 H2 H 0 1 N N N 13.416 7.338 24.272 1.855 1.867 2.250 H2 QR1 21 QR1 H3 H3 H 0 1 N N N 14.118 8.812 24.221 2.794 0.514 2.293 H3 QR1 22 QR1 H4 H4 H 0 1 N N N 14.205 7.821 22.926 3.384 1.905 1.636 H4 QR1 23 QR1 H5 H5 H 0 1 N N N 15.846 8.138 26.427 3.643 0.694 -1.007 H5 QR1 24 QR1 H6 H6 H 0 1 N N N 14.356 7.139 26.332 3.768 -0.386 0.415 H6 QR1 25 QR1 H7 H7 H 0 1 N N N 17.252 6.239 26.649 1.950 -0.685 -2.037 H7 QR1 26 QR1 H8 H8 H 0 1 N N N 16.243 4.873 28.297 2.813 -2.902 -1.919 H8 QR1 27 QR1 H9 H9 H 0 1 N N N 14.942 6.109 28.202 4.138 -2.092 -1.043 H9 QR1 28 QR1 H10 H10 H 0 1 N N N 13.717 4.770 26.790 2.285 -3.930 -0.067 H10 QR1 29 QR1 H11 H11 H 0 1 N N N 14.429 3.596 27.673 3.544 -3.221 0.730 H11 QR1 30 QR1 H12 H12 H 0 1 N N N 14.494 3.509 25.048 1.015 -2.878 1.434 H12 QR1 31 QR1 H13 H13 H 0 1 N N N 15.891 2.952 26.031 2.293 -1.661 1.723 H13 QR1 32 QR1 H14 H14 H 0 1 N N N 17.081 4.612 25.019 0.227 -1.739 -0.545 H14 QR1 33 QR1 H15 H15 H 0 1 N N N 14.466 5.430 23.934 0.589 -0.097 1.675 H15 QR1 34 QR1 H16 H16 H 0 1 N N N 17.258 5.148 22.997 -0.531 1.729 0.327 H16 QR1 35 QR1 H17 H17 H 0 1 N N N 16.260 6.391 22.169 -0.242 0.759 -1.138 H17 QR1 36 QR1 H18 H18 H 0 1 N N N 14.726 4.766 21.380 -1.582 -1.081 -0.231 H18 QR1 37 QR1 H19 H19 H 0 1 N N N 15.421 3.492 22.438 -1.789 -0.210 1.307 H19 QR1 38 QR1 H20 H20 H 0 1 N N N 17.593 3.738 21.127 -2.977 1.612 0.117 H20 QR1 39 QR1 H21 H21 H 0 1 N N N 16.693 4.788 19.980 -2.770 0.742 -1.422 H21 QR1 40 QR1 H22 H22 H 0 1 N N N 14.116 2.774 20.388 -4.862 -2.028 -0.476 H22 QR1 41 QR1 H23 H23 H 0 1 N N N 15.667 1.531 21.536 -3.618 -0.817 1.742 H23 QR1 42 QR1 H24 H24 H 0 1 N N N 17.795 2.486 18.918 -5.257 0.562 -1.511 H24 QR1 43 # # 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 QR1 O2 B SING N N 1 QR1 O4 B SING N N 2 QR1 B C10 SING N N 3 QR1 B O3 SING N N 4 QR1 C10 C9 SING N N 5 QR1 C9 C8 SING N N 6 QR1 C8 C2 SING N N 7 QR1 O1 C1 DOUB N N 8 QR1 C1 O SING N N 9 QR1 C1 C SING N N 10 QR1 N C SING N N 11 QR1 C2 C SING N N 12 QR1 C2 C3 SING N N 13 QR1 C C7 SING N N 14 QR1 C3 C6 SING N N 15 QR1 C3 C4 SING N N 16 QR1 C6 N1 SING N N 17 QR1 C7 C4 SING N N 18 QR1 C4 C5 SING N N 19 QR1 N1 C5 SING N N 20 QR1 O H1 SING N N 21 QR1 N H2 SING N N 22 QR1 N H3 SING N N 23 QR1 N H4 SING N N 24 QR1 C7 H5 SING N N 25 QR1 C7 H6 SING N N 26 QR1 C4 H7 SING N N 27 QR1 C5 H8 SING N N 28 QR1 C5 H9 SING N N 29 QR1 N1 H10 SING N N 30 QR1 N1 H11 SING N N 31 QR1 C6 H12 SING N N 32 QR1 C6 H13 SING N N 33 QR1 C3 H14 SING N N 34 QR1 C2 H15 SING N N 35 QR1 C8 H16 SING N N 36 QR1 C8 H17 SING N N 37 QR1 C9 H18 SING N N 38 QR1 C9 H19 SING N N 39 QR1 C10 H20 SING N N 40 QR1 C10 H21 SING N N 41 QR1 O4 H22 SING N N 42 QR1 O3 H23 SING N N 43 QR1 O2 H24 SING N N 44 # # 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 QR1 SMILES ACDLabs 12.01 "O=C(O)C2(CC1C[NH2+]CC1C2CCC[B-](O)(O)O)[NH3+]" QR1 InChI InChI 1.03 "InChI=1S/C11H22BN2O5/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17,18)19/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9-,11-/m0/s1" QR1 InChIKey InChI 1.03 WOVPMRKEMBIWOY-DKIAZLNASA-P QR1 SMILES_CANONICAL CACTVS 3.385 "[NH3+][C@]1(C[C@H]2C[NH2+]C[C@H]2[C@@H]1CCC[B-](O)(O)O)C(O)=O" QR1 SMILES CACTVS 3.385 "[NH3+][C]1(C[CH]2C[NH2+]C[CH]2[CH]1CCC[B-](O)(O)O)C(O)=O" QR1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-](CCC[C@H]1[C@@H]2C[NH2+]C[C@@H]2C[C@]1(C(=O)O)[NH3+])(O)(O)O" QR1 SMILES "OpenEye OEToolkits" 2.0.7 "[B-](CCCC1C2C[NH2+]CC2CC1(C(=O)O)[NH3+])(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 QR1 "SYSTEMATIC NAME" ACDLabs 12.01 "{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)" QR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(3~{a}~{R},4~{S},5~{S},6~{a}~{R})-5-azaniumyl-5-carboxy-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-2-ium-4-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 QR1 "Create component" 2019-12-10 RCSB QR1 "Initial release" 2020-05-06 RCSB ##