data_3QK # _chem_comp.id 3QK _chem_comp.name "trihydroxy(octyl)borate(1-)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H20 B O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2014-10-17 _chem_comp.pdbx_modified_date 2014-11-07 _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 175.054 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3QK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4WKV _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 3QK C6 C1 C 0 1 N N N 24.682 32.988 9.413 6.439 -0.509 0.031 C6 3QK 1 3QK C7 C2 C 0 1 N N N 25.599 31.854 9.862 5.234 0.434 -0.010 C7 3QK 2 3QK C8 C3 C 0 1 N N N 25.181 30.480 9.361 3.943 -0.386 0.021 C8 3QK 3 3QK C9 C4 C 0 1 N N N 25.532 30.210 7.915 2.739 0.556 -0.021 C9 3QK 4 3QK C10 C5 C 0 1 N N N 25.016 28.874 7.409 1.448 -0.264 0.010 C10 3QK 5 3QK C11 C6 C 0 1 N N N 25.536 28.555 6.023 0.243 0.678 -0.032 C11 3QK 6 3QK C12 C7 C 0 1 N N N 24.658 27.636 5.194 -1.048 -0.142 -0.001 C12 3QK 7 3QK C13 C8 C 0 1 N N N 25.010 27.697 3.713 -2.252 0.801 -0.043 C13 3QK 8 3QK B1 B1 B -1 1 N N N 24.415 26.343 2.947 -3.600 -0.056 -0.010 B1 3QK 9 3QK O2 O1 O 0 1 N N N 22.775 26.245 3.094 -3.641 -0.797 1.137 O2 3QK 10 3QK O3 O2 O 0 1 N N N 24.757 26.300 1.332 -4.676 0.787 -0.047 O3 3QK 11 3QK H1 H1 H 0 1 N N N 25.053 33.942 9.816 7.359 0.076 0.009 H1 3QK 12 3QK H2 H2 H 0 1 N N N 24.668 33.035 8.314 6.406 -1.100 0.946 H2 3QK 13 3QK H3 H3 H 0 1 N N N 23.663 32.805 9.785 6.410 -1.173 -0.832 H3 3QK 14 3QK H4 H4 H 0 1 N N N 25.608 31.832 10.962 5.263 1.099 0.853 H4 3QK 15 3QK H5 H5 H 0 1 N N N 26.613 32.063 9.491 5.267 1.025 -0.925 H5 3QK 16 3QK H6 H6 H 0 1 N N N 24.090 30.390 9.473 3.914 -1.051 -0.843 H6 3QK 17 3QK H7 H7 H 0 1 N N N 25.678 29.721 9.983 3.910 -0.978 0.936 H7 3QK 18 3QK H8 H8 H 0 1 N N N 26.627 30.222 7.814 2.768 1.221 0.842 H8 3QK 19 3QK H9 H9 H 0 1 N N N 25.098 31.009 7.296 2.772 1.148 -0.936 H9 3QK 20 3QK H10 H10 H 0 1 N N N 23.917 28.906 7.378 1.419 -0.929 -0.854 H10 3QK 21 3QK H11 H11 H 0 1 N N N 25.340 28.083 8.101 1.415 -0.856 0.925 H11 3QK 22 3QK H12 H12 H 0 1 N N N 26.521 28.077 6.132 0.272 1.343 0.832 H12 3QK 23 3QK H13 H13 H 0 1 N N N 25.647 29.503 5.476 0.276 1.270 -0.947 H13 3QK 24 3QK H14 H14 H 0 1 N N N 23.608 27.936 5.322 -1.077 -0.807 -0.864 H14 3QK 25 3QK H15 H15 H 0 1 N N N 24.790 26.603 5.549 -1.081 -0.733 0.914 H15 3QK 26 3QK H16 H16 H 0 1 N N N 26.103 27.734 3.597 -2.223 1.465 0.821 H16 3QK 27 3QK H17 H17 H 0 1 N N N 24.563 28.598 3.266 -2.219 1.392 -0.957 H17 3QK 28 3QK H18 H18 H 0 1 N N N 22.537 26.267 4.013 -4.434 -1.344 1.224 H18 3QK 29 3QK H19 H19 H 0 1 N N N 25.697 26.354 1.205 -4.715 1.408 0.692 H19 3QK 30 3QK O1 O3 O 0 1 N Y N ? ? ? -3.636 -0.889 -1.093 O1 3QK 31 3QK H20 H20 H 0 1 N Y N ? ? ? -2.900 -1.516 -1.132 H20 3QK 32 # 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 3QK O3 B1 SING N N 1 3QK B1 O2 SING N N 2 3QK B1 C13 SING N N 3 3QK C13 C12 SING N N 4 3QK C12 C11 SING N N 5 3QK C11 C10 SING N N 6 3QK C10 C9 SING N N 7 3QK C9 C8 SING N N 8 3QK C8 C7 SING N N 9 3QK C6 C7 SING N N 10 3QK C6 H1 SING N N 11 3QK C6 H2 SING N N 12 3QK C6 H3 SING N N 13 3QK C7 H4 SING N N 14 3QK C7 H5 SING N N 15 3QK C8 H6 SING N N 16 3QK C8 H7 SING N N 17 3QK C9 H8 SING N N 18 3QK C9 H9 SING N N 19 3QK C10 H10 SING N N 20 3QK C10 H11 SING N N 21 3QK C11 H12 SING N N 22 3QK C11 H13 SING N N 23 3QK C12 H14 SING N N 24 3QK C12 H15 SING N N 25 3QK C13 H16 SING N N 26 3QK C13 H17 SING N N 27 3QK O2 H18 SING N N 28 3QK O3 H19 SING N N 29 3QK B1 O1 SING N N 30 3QK O1 H20 SING N N 31 # 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 3QK SMILES ACDLabs 12.01 "O[B-](O)(O)CCCCCCCC" 3QK InChI InChI 1.03 "InChI=1S/C8H20BO3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3/q-1" 3QK InChIKey InChI 1.03 UFILDBLRNSLDDP-UHFFFAOYSA-N 3QK SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC[B-](O)(O)O" 3QK SMILES CACTVS 3.385 "CCCCCCCC[B-](O)(O)O" 3QK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[B-](CCCCCCCC)(O)(O)O" 3QK SMILES "OpenEye OEToolkits" 1.9.2 "[B-](CCCCCCCC)(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 3QK "SYSTEMATIC NAME" ACDLabs 12.01 "trihydroxy(octyl)borate(1-)" 3QK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "octyl-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 3QK "Create component" 2014-10-17 RCSB 3QK "Initial release" 2014-11-12 RCSB #