data_UZ7
# 
_chem_comp.id                                    UZ7 
_chem_comp.name                                  "phenyl hydrogen carbonate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-06-08 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        138.121 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UZ7 
_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        6XBI 
_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.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 
UZ7 C14 C1  C 0 1 Y N N N N N 20.674 7.609  -4.615 2.087  -1.272 -0.195 C14 UZ7 1  
UZ7 C13 C2  C 0 1 Y N N N N N 20.330 8.936  -4.434 2.894  -0.239 0.243  C13 UZ7 2  
UZ7 C12 C3  C 0 1 Y N N N N N 18.961 9.247  -4.191 2.381  1.040  0.361  C12 UZ7 3  
UZ7 C15 C4  C 0 1 Y N N N N N 19.705 6.605  -4.471 0.766  -1.030 -0.516 C15 UZ7 4  
UZ7 C11 C5  C 0 1 Y N N N N N 17.967 8.223  -4.047 1.060  1.288  0.042  C11 UZ7 5  
UZ7 C10 C6  C 0 1 Y N N N N N 18.296 6.856  -4.193 0.249  0.252  -0.399 C10 UZ7 6  
UZ7 C07 C7  C 0 1 N N N Y N Y 17.744 4.592  -2.962 -1.985 -0.012 0.113  C07 UZ7 7  
UZ7 O08 O1  O 0 1 N N N Y N Y 18.732 3.963  -3.339 -1.651 -0.557 1.145  O08 UZ7 8  
UZ7 O09 O2  O 0 1 N N N N N N 17.281 5.646  -3.944 -1.051 0.494  -0.714 O09 UZ7 9  
UZ7 H1  H1  H 0 1 N N N N N N 21.690 7.345  -4.868 2.491  -2.269 -0.291 H1  UZ7 10 
UZ7 H2  H2  H 0 1 N N N N N N 21.078 9.714  -4.476 3.927  -0.431 0.494  H2  UZ7 11 
UZ7 H3  H3  H 0 1 N N N N N N 18.664 10.282 -4.113 3.014  1.845  0.704  H3  UZ7 12 
UZ7 H4  H4  H 0 1 N N N N N N 20.024 5.578  -4.573 0.135  -1.837 -0.859 H4  UZ7 13 
UZ7 H5  H5  H 0 1 N N N N N N 16.948 8.502  -3.823 0.660  2.286  0.134  H5  UZ7 14 
UZ7 OXT OXT O 0 1 N Y N Y N Y 17.305 4.249  -1.614 -3.289 0.087  -0.204 OXT UZ7 15 
UZ7 H6  H6  H 0 1 N Y N Y N Y 17.877 3.581  -1.255 -3.922 -0.292 0.421  H6  UZ7 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 
UZ7 C14 C15 DOUB Y N 1  
UZ7 C14 C13 SING Y N 2  
UZ7 C15 C10 SING Y N 3  
UZ7 C13 C12 DOUB Y N 4  
UZ7 C10 C11 DOUB Y N 5  
UZ7 C10 O09 SING N N 6  
UZ7 C12 C11 SING Y N 7  
UZ7 O09 C07 SING N N 8  
UZ7 O08 C07 DOUB N N 9  
UZ7 C14 H1  SING N N 10 
UZ7 C13 H2  SING N N 11 
UZ7 C12 H3  SING N N 12 
UZ7 C15 H4  SING N N 13 
UZ7 C11 H5  SING N N 14 
UZ7 C07 OXT SING N N 15 
UZ7 OXT H6  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 
UZ7 SMILES           ACDLabs              12.01 "c1cc(ccc1)OC(O)=O"                                     
UZ7 InChI            InChI                1.03  "InChI=1S/C7H6O3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H,8,9)" 
UZ7 InChIKey         InChI                1.03  QIIPQYDSKRYMFG-UHFFFAOYSA-N                             
UZ7 SMILES_CANONICAL CACTVS               3.385 "OC(=O)Oc1ccccc1"                                       
UZ7 SMILES           CACTVS               3.385 "OC(=O)Oc1ccccc1"                                       
UZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OC(=O)O"                                     
UZ7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OC(=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 
UZ7 "SYSTEMATIC NAME" ACDLabs              12.01 "phenyl hydrogen carbonate" 
UZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "phenyl hydrogen carbonate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UZ7 "Create component" 2020-06-08 RCSB 
UZ7 "Initial release"  2020-06-17 RCSB 
UZ7 "Modify backbone"  2023-11-03 PDBE 
#