data_0NB # _chem_comp.id 0NB _chem_comp.name "[({[3-chloro-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 H9 B Cl 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 2012-03-16 _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 317.517 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0NB _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 4E3L _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 0NB B03 B03 B 0 1 N N N 25.954 4.917 16.259 4.194 1.981 -0.458 B03 0NB 1 0NB O04 O04 O 0 1 N N N 26.139 5.748 17.444 5.614 1.951 -0.415 O04 0NB 2 0NB O05 O05 O 0 1 N N N 24.900 3.916 16.490 3.529 2.884 -1.328 O05 0NB 3 0NB C06 C06 C 0 1 N N N 25.596 5.839 15.032 3.361 1.010 0.452 C06 0NB 4 0NB N07 N07 N 0 1 N N N 24.385 6.651 15.209 3.220 -0.286 -0.217 N07 0NB 5 0NB S08 S08 S 0 1 N N N 23.779 7.584 14.023 2.280 -1.469 0.460 S08 0NB 6 0NB O09 O09 O 0 1 N N N 22.923 8.609 14.596 2.319 -2.573 -0.434 O09 0NB 7 0NB O10 O10 O 0 1 N N N 24.804 8.250 13.247 2.669 -1.559 1.824 O10 0NB 8 0NB C11 C11 C 0 1 Y N N 22.757 6.618 12.953 0.618 -0.883 0.455 C11 0NB 9 0NB C12 C12 C 0 1 Y N N 23.305 5.853 11.937 0.139 -0.162 1.534 C12 0NB 10 0NB C13 C13 C 0 1 Y N N 22.499 5.090 11.105 -1.160 0.305 1.534 C13 0NB 11 0NB C14 C14 C 0 1 Y N N 21.112 5.097 11.276 -1.990 0.049 0.443 C14 0NB 12 0NB C15 C15 C 0 1 Y N N 20.291 4.335 10.425 -3.383 0.548 0.436 C15 0NB 13 0NB N16 N16 N 0 1 Y N N 20.417 4.160 9.077 -4.019 1.177 1.455 N16 0NB 14 0NB N17 N17 N 0 1 Y N N 19.402 3.360 8.632 -5.308 1.456 0.969 N17 0NB 15 0NB N18 N18 N 0 1 Y N N 18.650 3.012 9.719 -5.359 1.004 -0.237 N18 0NB 16 0NB N19 N19 N 0 1 Y N N 19.197 3.636 10.799 -4.238 0.469 -0.562 N19 0NB 17 0NB C20 C20 C 0 1 Y N N 20.577 5.882 12.310 -1.500 -0.679 -0.644 C20 0NB 18 0NB CL2 CL21 CL 0 0 N N N 18.876 6.012 12.662 -2.525 -1.002 -2.007 CL21 0NB 19 0NB C22 C22 C 0 1 Y N N 21.394 6.618 13.138 -0.199 -1.140 -0.631 C22 0NB 20 0NB H1 H1 H 0 1 N N N 26.355 5.197 18.187 6.038 2.581 -1.013 H1 0NB 21 0NB H2 H2 H 0 1 N N N 25.136 3.372 17.232 2.568 2.779 -1.344 H2 0NB 22 0NB H3 H3 H 0 1 N N N 25.452 5.197 14.151 3.875 0.873 1.404 H3 0NB 23 0NB H4 H4 H 0 1 N N N 26.442 6.519 14.856 2.374 1.436 0.631 H4 0NB 24 0NB H5 H5 H 0 1 N N N 24.571 7.264 15.977 3.676 -0.450 -1.057 H5 0NB 25 0NB H6 H6 H 0 1 N N N 24.375 5.850 11.790 0.782 0.035 2.378 H6 0NB 26 0NB H7 H7 H 0 1 N N N 22.944 4.490 10.325 -1.532 0.867 2.377 H7 0NB 27 0NB H8 H8 H 0 1 N N N 21.137 4.554 8.506 -3.661 1.388 2.332 H8 0NB 28 0NB H9 H9 H 0 1 N N N 20.962 7.200 13.939 0.183 -1.700 -1.472 H9 0NB 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 0NB N17 N16 SING Y N 1 0NB N17 N18 DOUB Y N 2 0NB N16 C15 SING Y N 3 0NB N18 N19 SING Y N 4 0NB C15 N19 DOUB Y N 5 0NB C15 C14 SING N N 6 0NB C13 C14 DOUB Y N 7 0NB C13 C12 SING Y N 8 0NB C14 C20 SING Y N 9 0NB C12 C11 DOUB Y N 10 0NB C20 CL2 SING N N 11 0NB C20 C22 DOUB Y N 12 0NB C11 C22 SING Y N 13 0NB C11 S08 SING N N 14 0NB O10 S08 DOUB N N 15 0NB S08 O09 DOUB N N 16 0NB S08 N07 SING N N 17 0NB C06 N07 SING N N 18 0NB C06 B03 SING N N 19 0NB B03 O05 SING N N 20 0NB B03 O04 SING N N 21 0NB O04 H1 SING N N 22 0NB O05 H2 SING N N 23 0NB C06 H3 SING N N 24 0NB C06 H4 SING N N 25 0NB N07 H5 SING N N 26 0NB C12 H6 SING N N 27 0NB C13 H7 SING N N 28 0NB N16 H8 SING N N 29 0NB C22 H9 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 0NB SMILES ACDLabs 12.01 "O=S(=O)(c2cc(Cl)c(c1nnnn1)cc2)NCB(O)O" 0NB InChI InChI 1.03 "InChI=1S/C8H9BClN5O4S/c10-7-3-5(20(18,19)11-4-9(16)17)1-2-6(7)8-12-14-15-13-8/h1-3,11,16-17H,4H2,(H,12,13,14,15)" 0NB InChIKey InChI 1.03 PFJLILKXTJECEF-UHFFFAOYSA-N 0NB SMILES_CANONICAL CACTVS 3.370 "OB(O)CN[S](=O)(=O)c1ccc(c(Cl)c1)c2[nH]nnn2" 0NB SMILES CACTVS 3.370 "OB(O)CN[S](=O)(=O)c1ccc(c(Cl)c1)c2[nH]nnn2" 0NB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)c1ccc(c(c1)Cl)c2[nH]nnn2)(O)O" 0NB SMILES "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)c1ccc(c(c1)Cl)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 0NB "SYSTEMATIC NAME" ACDLabs 12.01 "[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid" 0NB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[3-chloranyl-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 0NB "Create component" 2012-03-16 RCSB 0NB "Initial release" 2012-09-21 RCSB #