data_2GK # _chem_comp.id 2GK _chem_comp.name "(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 B O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-21 _chem_comp.pdbx_modified_date 2014-06-19 _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 248.063 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2GK _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 4LEN _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 2GK C16 C16 C 0 1 Y N N -8.732 51.672 12.134 4.131 1.584 -0.159 C16 2GK 1 2GK C15 C15 C 0 1 Y N N -7.532 50.934 11.983 3.118 2.514 0.038 C15 2GK 2 2GK C14 C14 C 0 1 Y N N -6.309 51.413 12.442 1.825 2.111 0.163 C14 2GK 3 2GK C12 C12 C 0 1 Y N N -7.511 53.447 13.252 2.509 -0.193 -0.101 C12 2GK 4 2GK C9 C9 C 0 1 Y N N -5.559 54.717 14.211 0.209 -1.248 0.097 C9 2GK 5 2GK C10 C10 C 0 1 Y N N -5.119 53.455 13.692 0.179 0.112 0.208 C10 2GK 6 2GK B B B 0 1 N N N -4.626 55.869 14.846 -1.055 -2.175 0.179 B 2GK 7 2GK C11 C11 C 0 1 Y N N -6.301 52.698 13.115 1.491 0.742 0.097 C11 2GK 8 2GK S13 S13 S 0 1 Y N N -7.227 54.931 14.029 1.846 -1.822 -0.148 S13 2GK 9 2GK C17 C17 C 0 1 Y N N -8.735 52.901 12.764 3.834 0.244 -0.228 C17 2GK 10 2GK C18 C18 C 0 1 N N N -3.808 52.855 13.605 -1.057 0.870 0.419 C18 2GK 11 2GK C19 C19 C 0 1 N N N -2.835 53.611 13.124 -2.131 0.647 -0.374 C19 2GK 12 2GK C20 C20 C 0 1 N N N -1.691 52.798 12.746 -3.364 1.404 -0.163 C20 2GK 13 2GK O21 O21 O 0 1 N N N -3.856 56.336 13.636 -0.914 -3.583 0.051 O21 2GK 14 2GK O22 O22 O 0 1 N N N -5.538 56.945 15.473 -2.341 -1.607 0.381 O22 2GK 15 2GK O23 O23 O 0 1 N N N -0.756 53.359 12.132 -3.425 2.233 0.724 O23 2GK 16 2GK O24 O24 O 0 1 N N N -1.733 51.550 12.916 -4.435 1.182 -0.954 O24 2GK 17 2GK H1 H1 H 0 1 N N N -9.657 51.268 11.751 5.154 1.914 -0.262 H1 2GK 18 2GK H2 H2 H 0 1 N N N -7.568 49.970 11.497 3.360 3.565 0.091 H2 2GK 19 2GK H3 H3 H 0 1 N N N -5.399 50.849 12.302 1.048 2.845 0.316 H3 2GK 20 2GK H4 H4 H 0 1 N N N -9.659 53.446 12.887 4.625 -0.474 -0.385 H4 2GK 21 2GK H5 H5 H 0 1 N N N -3.630 51.837 13.918 -1.111 1.606 1.207 H5 2GK 22 2GK H7 H7 H 0 1 N N N -2.884 54.685 13.026 -2.077 -0.089 -1.162 H7 2GK 23 2GK H9 H9 H 0 1 N N N -3.259 57.030 13.889 -1.747 -4.069 0.115 H9 2GK 24 2GK H10 H10 H 0 1 N N N -5.988 56.580 16.226 -3.057 -2.256 0.417 H10 2GK 25 2GK H11 H11 H 0 1 N N N -0.970 51.150 12.515 -5.202 1.729 -0.739 H11 2GK 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 2GK C15 C16 DOUB Y N 1 2GK C15 C14 SING Y N 2 2GK O23 C20 DOUB N N 3 2GK C16 C17 SING Y N 4 2GK C14 C11 DOUB Y N 5 2GK C20 O24 SING N N 6 2GK C20 C19 SING N N 7 2GK C17 C12 DOUB Y N 8 2GK C11 C12 SING Y N 9 2GK C11 C10 SING Y N 10 2GK C19 C18 DOUB N E 11 2GK C12 S13 SING Y N 12 2GK C18 C10 SING N N 13 2GK O21 B SING N N 14 2GK C10 C9 DOUB Y N 15 2GK S13 C9 SING Y N 16 2GK C9 B SING N N 17 2GK B O22 SING N N 18 2GK C16 H1 SING N N 19 2GK C15 H2 SING N N 20 2GK C14 H3 SING N N 21 2GK C17 H4 SING N N 22 2GK C18 H5 SING N N 23 2GK C19 H7 SING N N 24 2GK O21 H9 SING N N 25 2GK O22 H10 SING N N 26 2GK O24 H11 SING N N 27 # 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 2GK SMILES ACDLabs 12.01 "O=C(O)\C=C\c1c2ccccc2sc1B(O)O" 2GK InChI InChI 1.03 "InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+" 2GK InChIKey InChI 1.03 IYRVQPJBSDCZBO-AATRIKPKSA-N 2GK SMILES_CANONICAL CACTVS 3.385 "OB(O)c1sc2ccccc2c1/C=C/C(O)=O" 2GK SMILES CACTVS 3.385 "OB(O)c1sc2ccccc2c1C=CC(O)=O" 2GK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B(c1c(c2ccccc2s1)/C=C/C(=O)O)(O)O" 2GK SMILES "OpenEye OEToolkits" 1.7.6 "B(c1c(c2ccccc2s1)C=CC(=O)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 2GK "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid" 2GK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic 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 2GK "Create component" 2014-02-21 RCSB 2GK "Modify formula" 2014-04-04 RCSB 2GK "Modify name" 2014-04-04 RCSB 2GK "Initial release" 2014-06-18 RCSB 2GK "Modify one letter code" 2014-06-19 RCSB #