data_3QJ # _chem_comp.id 3QJ _chem_comp.name "hexyl(trihydroxy)borate(1-)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 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 147.000 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3QJ _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 4WKU _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 3QJ B1 B1 B -1 1 N N N 24.730 26.679 2.920 -2.465 -0.039 -0.000 B1 3QJ 1 3QJ O3 O1 O 0 1 N N N 25.127 26.620 1.327 -2.514 -0.826 -1.117 O3 3QJ 2 3QJ O2 O2 O 0 1 N N N 23.097 26.572 3.074 -2.514 -0.827 1.116 O2 3QJ 3 3QJ C13 C1 C 0 1 N N N 25.297 28.069 3.627 -1.106 0.800 0.001 C13 3QJ 4 3QJ C12 C2 C 0 1 N N N 25.142 27.936 5.187 0.086 -0.159 -0.000 C12 3QJ 5 3QJ C11 C3 C 0 1 N N N 25.845 29.039 5.935 1.388 0.646 0.000 C11 3QJ 6 3QJ C10 C4 C 0 1 N N N 25.482 29.093 7.399 2.580 -0.313 -0.000 C10 3QJ 7 3QJ C9 C5 C 0 1 N N N 25.829 30.447 8.022 3.881 0.491 0.000 C9 3QJ 8 3QJ C8 C6 C 0 1 N N N 25.792 30.430 9.538 5.073 -0.468 -0.000 C8 3QJ 9 3QJ H1 H1 H 0 1 N N N 26.070 26.682 1.233 -2.483 -0.332 -1.947 H1 3QJ 10 3QJ H2 H2 H 0 1 N N N 22.862 26.606 3.994 -2.483 -0.335 1.947 H2 3QJ 11 3QJ H3 H3 H 0 1 N N N 26.357 28.210 3.370 -1.067 1.429 -0.889 H3 3QJ 12 3QJ H4 H4 H 0 1 N N N 24.715 28.931 3.269 -1.067 1.428 0.891 H4 3QJ 13 3QJ H5 H5 H 0 1 N N N 24.072 27.966 5.439 0.047 -0.787 0.890 H5 3QJ 14 3QJ H6 H6 H 0 1 N N N 25.566 26.971 5.502 0.047 -0.786 -0.891 H6 3QJ 15 3QJ H7 H7 H 0 1 N N N 26.930 28.882 5.850 1.427 1.274 -0.889 H7 3QJ 16 3QJ H8 H8 H 0 1 N N N 25.576 30.000 5.473 1.427 1.273 0.891 H8 3QJ 17 3QJ H9 H9 H 0 1 N N N 24.401 28.919 7.504 2.541 -0.942 0.889 H9 3QJ 18 3QJ H10 H10 H 0 1 N N N 26.034 28.304 7.932 2.541 -0.941 -0.891 H10 3QJ 19 3QJ H11 H11 H 0 1 N N N 26.841 30.732 7.699 3.920 1.120 -0.889 H11 3QJ 20 3QJ H12 H12 H 0 1 N N N 25.106 31.194 7.662 3.920 1.118 0.891 H12 3QJ 21 3QJ H13 H13 H 0 1 N N N 26.049 31.428 9.923 5.034 -1.097 0.889 H13 3QJ 22 3QJ H14 H14 H 0 1 N N N 24.782 30.156 9.877 5.034 -1.096 -0.891 H14 3QJ 23 3QJ H15 H15 H 0 1 N N N 26.518 29.694 9.914 6.001 0.105 0.000 H15 3QJ 24 3QJ O1 O3 O 0 1 N Y N 25.392 25.367 3.704 -3.530 0.818 0.001 O1 3QJ 25 3QJ H16 H16 H 0 1 N Y N 25.163 25.400 4.625 -4.390 0.376 0.000 H16 3QJ 26 # 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 3QJ O3 B1 SING N N 1 3QJ B1 O2 SING N N 2 3QJ B1 C13 SING N N 3 3QJ C13 C12 SING N N 4 3QJ C12 C11 SING N N 5 3QJ C11 C10 SING N N 6 3QJ C10 C9 SING N N 7 3QJ C9 C8 SING N N 8 3QJ O3 H1 SING N N 9 3QJ O2 H2 SING N N 10 3QJ C13 H3 SING N N 11 3QJ C13 H4 SING N N 12 3QJ C12 H5 SING N N 13 3QJ C12 H6 SING N N 14 3QJ C11 H7 SING N N 15 3QJ C11 H8 SING N N 16 3QJ C10 H9 SING N N 17 3QJ C10 H10 SING N N 18 3QJ C9 H11 SING N N 19 3QJ C9 H12 SING N N 20 3QJ C8 H13 SING N N 21 3QJ C8 H14 SING N N 22 3QJ C8 H15 SING N N 23 3QJ B1 O1 SING N N 24 3QJ O1 H16 SING N N 25 # 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 3QJ SMILES ACDLabs 12.01 "O[B-](O)(O)CCCCCC" 3QJ InChI InChI 1.03 "InChI=1S/C6H16BO3/c1-2-3-4-5-6-7(8,9)10/h8-10H,2-6H2,1H3/q-1" 3QJ InChIKey InChI 1.03 ZVNFLSCBVLLZCO-UHFFFAOYSA-N 3QJ SMILES_CANONICAL CACTVS 3.385 "CCCCCC[B-](O)(O)O" 3QJ SMILES CACTVS 3.385 "CCCCCC[B-](O)(O)O" 3QJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[B-](CCCCCC)(O)(O)O" 3QJ SMILES "OpenEye OEToolkits" 1.9.2 "[B-](CCCCCC)(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 3QJ "SYSTEMATIC NAME" ACDLabs 12.01 "hexyl(trihydroxy)borate(1-)" 3QJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "hexyl-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 3QJ "Create component" 2014-10-17 RCSB 3QJ "Initial release" 2014-11-12 RCSB #