data_ZKR
# 
_chem_comp.id                                    ZKR 
_chem_comp.name                                  "[5-(trifluoromethyl)thiophen-2-yl]boronic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 B F3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-28 
_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                        195.955 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZKR 
_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        8TAV 
_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 
ZKR B02  B1 B 0 1 N N N N N N -33.777 -25.464 3.034 -3.115 0.052  0.003  B02  ZKR 1  
ZKR C04  C1 C 0 1 Y N N N N N -33.554 -24.008 3.544 -1.573 -0.246 0.002  C04  ZKR 2  
ZKR C05  C2 C 0 1 Y N N N N N -34.447 -22.979 3.783 -1.007 -1.488 -0.001 C05  ZKR 3  
ZKR C06  C3 C 0 1 Y N N N N N -33.877 -21.789 4.220 0.367  -1.461 -0.002 C06  ZKR 4  
ZKR C07  C4 C 0 1 Y N N N N N -32.499 -21.796 4.352 0.910  -0.237 0.001  C07  ZKR 5  
ZKR C08  C5 C 0 1 N N N N N N -31.524 -20.712 4.801 2.391  0.041  0.001  C08  ZKR 6  
ZKR F09  F1 F 0 1 N N N N N N -32.134 -19.498 4.750 2.640  1.248  0.663  F09  ZKR 7  
ZKR F10  F2 F 0 1 N N N N N N -30.425 -20.762 3.990 3.060  -0.998 0.657  F10  ZKR 8  
ZKR F11  F3 F 0 1 N N N N N N -31.099 -20.911 6.077 2.848  0.130  -1.319 F11  ZKR 9  
ZKR O01  O1 O 0 1 N N N N N N -34.212 -25.540 1.763 -3.578 1.395  0.000  O01  ZKR 10 
ZKR O03  O2 O 0 1 N Y N N N N -32.834 -26.362 3.431 -4.045 -1.020 -0.000 O03  ZKR 11 
ZKR S12  S1 S 0 1 Y N N N N N -32.010 -23.361 3.887 -0.300 0.967  -0.002 S12  ZKR 12 
ZKR H051 H1 H 0 0 N N N N N N -35.512 -23.092 3.640 -1.582 -2.402 -0.003 H051 ZKR 13 
ZKR H061 H2 H 0 0 N N N N N N -34.471 -20.915 4.442 0.964  -2.360 -0.004 H061 ZKR 14 
ZKR H011 H3 H 0 0 N N N N N N -34.863 -24.865 1.610 -4.542 1.478  -0.003 H011 ZKR 15 
ZKR H031 H4 H 0 0 N N N N N N -32.611 -26.206 4.341 -4.970 -0.738 0.001  H031 ZKR 16 
# 
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 
ZKR O01 B02  SING N N 1  
ZKR B02 O03  SING N N 2  
ZKR B02 C04  SING N N 3  
ZKR C04 C05  DOUB Y N 4  
ZKR C04 S12  SING Y N 5  
ZKR C05 C06  SING Y N 6  
ZKR S12 C07  SING Y N 7  
ZKR F10 C08  SING N N 8  
ZKR C06 C07  DOUB Y N 9  
ZKR C07 C08  SING N N 10 
ZKR F09 C08  SING N N 11 
ZKR C08 F11  SING N N 12 
ZKR C05 H051 SING N N 13 
ZKR C06 H061 SING N N 14 
ZKR O01 H011 SING N N 15 
ZKR O03 H031 SING N N 16 
# 
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 
ZKR SMILES           ACDLabs              12.01 "FC(F)(F)c1ccc(s1)B(O)O"                                        
ZKR InChI            InChI                1.06  "InChI=1S/C5H4BF3O2S/c7-5(8,9)3-1-2-4(12-3)6(10)11/h1-2,10-11H" 
ZKR InChIKey         InChI                1.06  NHBZQJOZVBHDAZ-UHFFFAOYSA-N                                     
ZKR SMILES_CANONICAL CACTVS               3.385 "OB(O)c1sc(cc1)C(F)(F)F"                                        
ZKR SMILES           CACTVS               3.385 "OB(O)c1sc(cc1)C(F)(F)F"                                        
ZKR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(c1ccc(s1)C(F)(F)F)(O)O"                                      
ZKR SMILES           "OpenEye OEToolkits" 2.0.7 "B(c1ccc(s1)C(F)(F)F)(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 
ZKR "SYSTEMATIC NAME" ACDLabs              12.01 "[5-(trifluoromethyl)thiophen-2-yl]boronic acid" 
ZKR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[5-(trifluoromethyl)thiophen-2-yl]boronic 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 
ZKR "Create component" 2023-06-28 RCSB 
ZKR "Initial release"  2024-07-17 RCSB 
ZKR "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 ZKR HIS None "Covalent chemical modification" "Amino-acid side chain" "Any position" B02 NE2 ? ? 
2 ZKR SER None "Covalent chemical modification" "Amino-acid side chain" "Any position" B02 OG  ? ? 
# 
