data_0NA # _chem_comp.id 0NA _chem_comp.name "[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 B N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-16 _chem_comp.pdbx_modified_date 2012-09-21 _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 284.060 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0NA _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 4E3K _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 0NA B03 B03 B 0 1 N N N 26.554 4.716 16.230 3.947 -1.982 0.116 B03 0NA 1 0NA O04 O04 O 0 1 N N N 26.760 5.530 17.432 5.020 -1.552 0.941 O04 0NA 2 0NA O05 O05 O 0 1 N N N 25.506 3.735 16.503 3.738 -3.369 -0.111 O05 0NA 3 0NA C06 C06 C 0 1 N N N 26.153 5.621 15.005 2.988 -0.927 -0.540 C06 0NA 4 0NA N07 N07 N 0 1 N N N 24.912 6.357 15.164 2.904 0.257 0.320 N07 0NA 5 0NA S08 S08 S 0 1 N N N 24.336 7.272 13.956 1.956 1.539 -0.128 S08 0NA 6 0NA O09 O09 O 0 1 N N N 23.419 8.239 14.517 2.060 2.498 0.916 O09 0NA 7 0NA O10 O10 O 0 1 N N N 25.361 7.982 13.263 2.282 1.826 -1.481 O10 0NA 8 0NA C11 C11 C 0 1 Y N N 23.449 6.305 12.805 0.286 0.979 -0.125 C11 0NA 9 0NA C12 C12 C 0 1 Y N N 23.953 5.991 11.552 -0.270 0.430 -1.271 C12 0NA 10 0NA C13 C13 C 0 1 Y N N 23.153 5.229 10.706 -1.584 -0.004 -1.226 C13 0NA 11 0NA C14 C14 C 0 1 Y N N 21.894 4.821 11.137 -2.300 0.127 -0.037 C14 0NA 12 0NA C15 C15 C 0 1 Y N N 21.050 4.094 10.319 -3.706 -0.332 0.028 C15 0NA 13 0NA N16 N16 N 0 1 Y N N 21.133 3.926 8.984 -4.531 -0.270 1.100 N16 0NA 14 0NA N17 N17 N 0 1 Y N N 20.062 3.169 8.608 -5.664 -0.767 0.734 N17 0NA 15 0NA N18 N18 N 0 1 Y N N 19.311 2.908 9.721 -5.585 -1.131 -0.497 N18 0NA 16 0NA N19 N19 N 0 1 Y N N 19.920 3.524 10.761 -4.405 -0.877 -0.949 N19 0NA 17 0NA N20 N20 N 0 1 Y N N 21.428 5.170 12.351 -1.730 0.659 1.038 N20 0NA 18 0NA C21 C21 C 0 1 Y N N 22.188 5.891 13.174 -0.482 1.079 1.021 C21 0NA 19 0NA H1 H1 H 0 1 N N N 27.001 4.967 18.159 5.082 -0.591 1.036 H1 0NA 20 0NA H2 H2 H 0 1 N N N 25.761 3.197 17.243 4.376 -3.941 0.338 H2 0NA 21 0NA H3 H3 H 0 1 N N N 26.055 4.974 14.121 3.377 -0.639 -1.516 H3 0NA 22 0NA H4 H4 H 0 1 N N N 24.932 6.326 11.243 0.310 0.342 -2.178 H4 0NA 23 0NA H5 H5 H 0 1 N N N 23.506 4.956 9.723 -2.049 -0.436 -2.100 H5 0NA 24 0NA H6 H6 H 0 1 N N N 21.845 4.288 8.383 -4.311 0.083 1.977 H6 0NA 25 0NA H7 H7 H 0 1 N N N 21.808 6.156 14.150 -0.051 1.502 1.916 H7 0NA 26 0NA H8 H8 H 0 1 N N N 26.962 6.348 14.839 1.995 -1.361 -0.658 H8 0NA 27 0NA H9 H9 H 0 1 N N N 25.038 6.964 15.948 3.403 0.289 1.151 H9 0NA 28 # 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 0NA N17 N16 SING Y N 1 0NA N17 N18 DOUB Y N 2 0NA N16 C15 SING Y N 3 0NA N18 N19 SING Y N 4 0NA C15 N19 DOUB Y N 5 0NA C15 C14 SING N N 6 0NA C13 C14 DOUB Y N 7 0NA C13 C12 SING Y N 8 0NA C14 N20 SING Y N 9 0NA C12 C11 DOUB Y N 10 0NA N20 C21 DOUB Y N 11 0NA C11 C21 SING Y N 12 0NA C11 S08 SING N N 13 0NA O10 S08 DOUB N N 14 0NA S08 O09 DOUB N N 15 0NA S08 N07 SING N N 16 0NA C06 N07 SING N N 17 0NA C06 B03 SING N N 18 0NA B03 O05 SING N N 19 0NA B03 O04 SING N N 20 0NA O04 H1 SING N N 21 0NA O05 H2 SING N N 22 0NA C06 H3 SING N N 23 0NA C12 H4 SING N N 24 0NA C13 H5 SING N N 25 0NA N16 H6 SING N N 26 0NA C21 H7 SING N N 27 0NA C06 H8 SING N N 28 0NA N07 H9 SING N N 29 # 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 0NA SMILES ACDLabs 12.01 "O=S(=O)(c2cnc(c1nnnn1)cc2)NCB(O)O" 0NA InChI InChI 1.03 "InChI=1S/C7H9BN6O4S/c15-8(16)4-10-19(17,18)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15-16H,4H2,(H,11,12,13,14)" 0NA InChIKey InChI 1.03 HHNYNQPNDNBATH-UHFFFAOYSA-N 0NA SMILES_CANONICAL CACTVS 3.370 "OB(O)CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2" 0NA SMILES CACTVS 3.370 "OB(O)CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2" 0NA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)c1ccc(nc1)c2[nH]nnn2)(O)O" 0NA SMILES "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)c1ccc(nc1)c2[nH]nnn2)(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 0NA "SYSTEMATIC NAME" ACDLabs 12.01 "[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid" 0NA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[6-(1H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methylboronic 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 0NA "Create component" 2012-03-16 RCSB 0NA "Initial release" 2012-09-21 RCSB #