data_0NE # _chem_comp.id 0NE _chem_comp.name "[({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 B F3 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 351.070 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0NE _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 4E3N _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 0NE B03 B03 B 0 1 N N N 25.917 4.868 16.145 -3.790 -2.106 -0.836 B03 0NE 1 0NE O04 O04 O 0 1 N N N 24.856 3.884 16.372 -3.567 -3.298 -1.574 O04 0NE 2 0NE O05 O05 O 0 1 N N N 26.071 5.661 17.369 -4.989 -1.368 -1.022 O05 0NE 3 0NE C06 C06 C 0 1 N N N 25.557 5.811 14.926 -2.713 -1.607 0.192 C06 0NE 4 0NE N07 N07 N 0 1 N N N 24.358 6.619 15.156 -2.761 -0.145 0.279 N07 0NE 5 0NE S08 S08 S 0 1 N N N 23.692 7.540 13.999 -1.822 0.650 1.388 S08 0NE 6 0NE O09 O09 O 0 1 N N N 22.893 8.591 14.584 -2.015 2.039 1.154 O09 0NE 7 0NE O10 O10 O 0 1 N N N 24.706 8.139 13.156 -2.072 0.031 2.642 O10 0NE 8 0NE C11 C11 C 0 1 Y N N 22.625 6.518 12.944 -0.141 0.306 0.989 C11 0NE 9 0NE C12 C12 C 0 1 Y N N 23.138 6.173 11.683 0.632 -0.448 1.853 C12 0NE 10 0NE C13 C13 C 0 1 Y N N 22.395 5.448 10.818 1.948 -0.725 1.544 C13 0NE 11 0NE C14 C14 C 0 1 Y N N 21.118 5.029 11.189 2.498 -0.243 0.357 C14 0NE 12 0NE C15 C15 C 0 1 Y N N 20.328 4.287 10.322 3.909 -0.537 0.019 C15 0NE 13 0NE N16 N16 N 0 1 Y N N 19.221 3.627 10.678 4.783 -1.259 0.764 N16 0NE 14 0NE N17 N17 N 0 1 Y N N 18.680 3.041 9.576 5.982 -1.256 0.030 N17 0NE 15 0NE N18 N18 N 0 1 Y N N 19.481 3.358 8.499 5.763 -0.575 -1.042 N18 0NE 16 0NE N19 N19 N 0 1 Y N N 20.500 4.128 8.963 4.551 -0.152 -1.064 N19 0NE 17 0NE C20 C20 C 0 1 Y N N 20.627 5.368 12.453 1.714 0.517 -0.511 C20 0NE 18 0NE C21 C21 C 0 1 Y N N 21.349 6.107 13.333 0.400 0.787 -0.191 C21 0NE 19 0NE C22 C22 C 0 1 N N N 20.741 6.405 14.689 -0.451 1.603 -1.130 C22 0NE 20 0NE F23 F23 F 0 1 N N N 19.750 5.476 14.930 -0.789 2.815 -0.519 F23 0NE 21 0NE F24 F24 F 0 1 N N N 20.168 7.600 14.698 0.264 1.857 -2.305 F24 0NE 22 0NE F25 F25 F 0 1 N N N 21.576 6.305 15.673 -1.617 0.895 -1.437 F25 0NE 23 0NE H1 H1 H 0 1 N N N 25.090 3.329 17.106 -4.287 -3.526 -2.178 H1 0NE 24 0NE H2 H2 H 0 1 N N N 26.287 5.086 18.094 -5.050 -0.572 -0.476 H2 0NE 25 0NE H3 H3 H 0 1 N N N 25.391 5.185 14.037 -2.919 -2.036 1.172 H3 0NE 26 0NE H4 H4 H 0 1 N N N 26.405 6.488 14.745 -1.722 -1.918 -0.140 H4 0NE 27 0NE H5 H5 H 0 1 N N N 24.580 7.238 15.910 -3.344 0.357 -0.312 H5 0NE 28 0NE H6 H6 H 0 1 N N N 24.132 6.489 11.403 0.204 -0.821 2.772 H6 0NE 29 0NE H7 H7 H 0 1 N N N 22.788 5.194 9.845 2.550 -1.314 2.220 H7 0NE 30 0NE H8 H8 H 0 1 N N N 18.850 3.573 11.605 4.616 -1.685 1.619 H8 0NE 31 0NE H9 H9 H 0 1 N N N 19.641 5.031 12.739 2.135 0.893 -1.432 H9 0NE 32 # 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 0NE N18 N19 SING Y N 1 0NE N18 N17 DOUB Y N 2 0NE N19 C15 DOUB Y N 3 0NE N17 N16 SING Y N 4 0NE C15 N16 SING Y N 5 0NE C15 C14 SING N N 6 0NE C13 C14 DOUB Y N 7 0NE C13 C12 SING Y N 8 0NE C14 C20 SING Y N 9 0NE C12 C11 DOUB Y N 10 0NE C20 C21 DOUB Y N 11 0NE C11 C21 SING Y N 12 0NE C11 S08 SING N N 13 0NE O10 S08 DOUB N N 14 0NE C21 C22 SING N N 15 0NE S08 O09 DOUB N N 16 0NE S08 N07 SING N N 17 0NE C22 F24 SING N N 18 0NE C22 F23 SING N N 19 0NE C22 F25 SING N N 20 0NE C06 N07 SING N N 21 0NE C06 B03 SING N N 22 0NE B03 O04 SING N N 23 0NE B03 O05 SING N N 24 0NE O04 H1 SING N N 25 0NE O05 H2 SING N N 26 0NE C06 H3 SING N N 27 0NE C06 H4 SING N N 28 0NE N07 H5 SING N N 29 0NE C12 H6 SING N N 30 0NE C13 H7 SING N N 31 0NE N16 H8 SING N N 32 0NE C20 H9 SING N N 33 # 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 0NE SMILES ACDLabs 12.01 "O=S(=O)(c2c(cc(c1nnnn1)cc2)C(F)(F)F)NCB(O)O" 0NE InChI InChI 1.03 "InChI=1S/C9H9BF3N5O4S/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)23(21,22)14-4-10(19)20/h1-3,14,19-20H,4H2,(H,15,16,17,18)" 0NE InChIKey InChI 1.03 KJEUORQIESDSSV-UHFFFAOYSA-N 0NE SMILES_CANONICAL CACTVS 3.370 "OB(O)CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2" 0NE SMILES CACTVS 3.370 "OB(O)CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2" 0NE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)(O)O" 0NE SMILES "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)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 0NE "SYSTEMATIC NAME" ACDLabs 12.01 "[({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid" 0NE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[4-(1H-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)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 0NE "Create component" 2012-03-16 RCSB 0NE "Initial release" 2012-09-21 RCSB #