data_0N4 # _chem_comp.id 0N4 _chem_comp.name "[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 B N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-13 _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 283.072 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0N4 _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 4E3J _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 0N4 B03 B03 B 0 1 N N N 26.031 5.094 16.212 3.863 2.042 -0.022 B03 0N4 1 0N4 O04 O04 O 0 1 N N N 26.185 5.904 17.414 5.276 2.030 0.122 O04 0N4 2 0N4 O05 O05 O 0 1 N N N 24.995 4.083 16.454 3.231 3.093 -0.738 O05 0N4 3 0N4 C06 C06 C 0 1 N N N 25.708 6.027 14.976 3.000 0.890 0.605 C06 0N4 4 0N4 N07 N07 N 0 1 N N N 24.561 6.911 15.132 2.947 -0.241 -0.324 N07 0N4 5 0N4 S08 S08 S 0 1 N N N 23.941 7.743 13.900 2.006 -1.558 0.027 S08 0N4 6 0N4 O09 O09 O 0 1 N N N 23.080 8.732 14.450 2.141 -2.451 -1.070 O09 0N4 7 0N4 O10 O10 O 0 1 N N N 24.926 8.409 13.127 2.308 -1.921 1.367 O10 0N4 8 0N4 C11 C11 C 0 1 Y N N 22.966 6.758 12.823 0.329 -1.016 0.024 C11 0N4 9 0N4 C12 C12 C 0 1 Y N N 23.448 6.329 11.575 -0.244 -0.545 1.191 C12 0N4 10 0N4 C13 C13 C 0 1 Y N N 22.616 5.565 10.706 -1.555 -0.114 1.195 C13 0N4 11 0N4 C14 C14 C 0 1 Y N N 21.323 5.233 11.102 -2.302 -0.155 0.018 C14 0N4 12 0N4 C15 C15 C 0 1 Y N N 20.509 4.502 10.258 -3.709 0.306 0.014 C15 0N4 13 0N4 N16 N16 N 0 1 Y N N 20.680 4.351 8.892 -4.550 0.318 -1.049 N16 0N4 14 0N4 N17 N17 N 0 1 Y N N 19.649 3.620 8.443 -5.762 0.831 -0.554 N17 0N4 15 0N4 N18 N18 N 0 1 Y N N 18.828 3.316 9.550 -5.580 1.079 0.697 N18 0N4 16 0N4 N19 N19 N 0 1 Y N N 19.391 3.869 10.645 -4.381 0.776 1.043 N19 0N4 17 0N4 C20 C20 C 0 1 Y N N 20.824 5.681 12.343 -1.718 -0.631 -1.156 C20 0N4 18 0N4 C21 C21 C 0 1 Y N N 21.647 6.447 13.199 -0.407 -1.059 -1.146 C21 0N4 19 0N4 H1 H1 H 0 1 N N N 26.854 6.563 17.269 5.721 2.777 -0.301 H1 0N4 20 0N4 H2 H2 H 0 1 N N N 24.886 3.548 15.676 2.278 2.975 -0.850 H2 0N4 21 0N4 H3 H3 H 0 1 N N N 25.520 5.381 14.106 3.451 0.568 1.544 H3 0N4 22 0N4 H4 H4 H 0 1 N N N 24.454 6.579 11.273 0.336 -0.513 2.102 H4 0N4 23 0N4 H5 H5 H 0 1 N N N 22.987 5.245 9.744 -2.002 0.253 2.107 H5 0N4 24 0N4 H6 H6 H 0 1 N N N 21.431 4.718 8.343 -4.358 0.033 -1.956 H6 0N4 25 0N4 H7 H7 H 0 1 N N N 19.814 5.439 12.639 -2.292 -0.666 -2.071 H7 0N4 26 0N4 H8 H8 H 0 1 N N N 21.261 6.795 14.146 0.048 -1.424 -2.056 H8 0N4 27 0N4 H9 H9 H 0 1 N N N 26.593 6.652 14.785 1.990 1.254 0.793 H9 0N4 28 0N4 H10 H10 H 0 1 N N N 23.818 6.343 15.487 3.463 -0.219 -1.146 H10 0N4 29 # 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 0N4 B03 O05 SING N N 1 0N4 B03 O04 SING N N 2 0N4 O04 H1 SING N N 3 0N4 O05 H2 SING N N 4 0N4 C06 N07 SING N N 5 0N4 C06 B03 SING N N 6 0N4 C06 H3 SING N N 7 0N4 S08 O09 DOUB N N 8 0N4 S08 N07 SING N N 9 0N4 O10 S08 DOUB N N 10 0N4 C11 C21 SING Y N 11 0N4 C11 S08 SING N N 12 0N4 C12 C11 DOUB Y N 13 0N4 C12 H4 SING N N 14 0N4 C13 C14 DOUB Y N 15 0N4 C13 C12 SING Y N 16 0N4 C13 H5 SING N N 17 0N4 C14 C20 SING Y N 18 0N4 C15 N19 DOUB Y N 19 0N4 C15 C14 SING N N 20 0N4 N16 C15 SING Y N 21 0N4 N16 H6 SING N N 22 0N4 N17 N16 SING Y N 23 0N4 N17 N18 DOUB Y N 24 0N4 N18 N19 SING Y N 25 0N4 C20 C21 DOUB Y N 26 0N4 C20 H7 SING N N 27 0N4 C21 H8 SING N N 28 0N4 C06 H9 SING N N 29 0N4 N07 H10 SING N N 30 # 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 0N4 SMILES ACDLabs 12.01 "O=S(=O)(c2ccc(c1nnnn1)cc2)NCB(O)O" 0N4 InChI InChI 1.03 "InChI=1S/C8H10BN5O4S/c15-9(16)5-10-19(17,18)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15-16H,5H2,(H,11,12,13,14)" 0N4 InChIKey InChI 1.03 SHNAIZGISNDQJQ-UHFFFAOYSA-N 0N4 SMILES_CANONICAL CACTVS 3.370 "OB(O)CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2" 0N4 SMILES CACTVS 3.370 "OB(O)CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2" 0N4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)O" 0N4 SMILES "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)c1ccc(cc1)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 0N4 "SYSTEMATIC NAME" ACDLabs 12.01 "[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid" 0N4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]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 0N4 "Create component" 2012-03-13 RCSB 0N4 "Other modification" 2012-04-02 RCSB 0N4 "Initial release" 2012-09-21 RCSB #