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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 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 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 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 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 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 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 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 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 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 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 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 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 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 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 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 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 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 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 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 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 
0NE "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            0NE 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               B03 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
