data_PHQ
# 
_chem_comp.id                                    PHQ 
_chem_comp.name                                  "FORMIC ACID BENZYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         BZO,CBZ 
_chem_comp.formula_weight                        136.148 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PHQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QDU 
_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 
PHQ C1  C1  C 0 1 N N N 60.507 80.625 55.026 0.000  -0.115 -3.118 C1  PHQ 1  
PHQ O1  O1  O 0 1 N N N 61.691 80.415 55.366 -0.001 0.808  -3.896 O1  PHQ 2  
PHQ O2  O2  O 0 1 N N N 59.874 79.798 54.082 -0.000 0.119  -1.796 O2  PHQ 3  
PHQ C2  C2  C 0 1 N N N 60.663 78.718 53.534 0.002  -0.991 -0.861 C2  PHQ 4  
PHQ C3  C3  C 0 1 Y N N 59.856 77.875 52.568 0.001  -0.460 0.549  C3  PHQ 5  
PHQ C4  C4  C 0 1 Y N N 59.055 78.460 51.535 -1.196 -0.219 1.195  C4  PHQ 6  
PHQ C5  C5  C 0 1 Y N N 58.306 77.624 50.643 -1.197 0.267  2.489  C5  PHQ 7  
PHQ C6  C6  C 0 1 Y N N 58.350 76.204 50.776 -0.001 0.512  3.136  C6  PHQ 8  
PHQ C7  C7  C 0 1 Y N N 59.146 75.611 51.802 1.196  0.271  2.490  C7  PHQ 9  
PHQ C8  C8  C 0 1 Y N N 59.893 76.446 52.691 1.197  -0.219 1.198  C8  PHQ 10 
PHQ H11 1H1 H 0 1 N N N 60.046 81.491 55.530 -0.001 -1.131 -3.485 H11 PHQ 11 
PHQ H21 1H2 H 0 1 N N N 61.599 79.096 53.061 -0.886 -1.602 -1.020 H21 PHQ 12 
PHQ H22 2H2 H 0 1 N N N 61.115 78.094 54.339 0.893  -1.598 -1.020 H22 PHQ 13 
PHQ H41 1H4 H 0 1 N N N 59.014 79.556 51.426 -2.131 -0.411 0.690  H41 PHQ 14 
PHQ H51 1H5 H 0 1 N N N 57.690 78.077 49.847 -2.133 0.455  2.994  H51 PHQ 15 
PHQ H61 1H6 H 0 1 N N N 57.770 75.566 50.087 -0.002 0.893  4.147  H61 PHQ 16 
PHQ H71 1H7 H 0 1 N N N 59.183 74.513 51.907 2.131  0.463  2.995  H71 PHQ 17 
PHQ H81 1H8 H 0 1 N N N 60.505 75.981 53.482 2.133  -0.408 0.693  H81 PHQ 18 
# 
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 
PHQ C1 O1  DOUB N N 1  
PHQ C1 O2  SING N N 2  
PHQ C1 H11 SING N N 3  
PHQ O2 C2  SING N N 4  
PHQ C2 C3  SING N N 5  
PHQ C2 H21 SING N N 6  
PHQ C2 H22 SING N N 7  
PHQ C3 C4  DOUB Y N 8  
PHQ C3 C8  SING Y N 9  
PHQ C4 C5  SING Y N 10 
PHQ C4 H41 SING N N 11 
PHQ C5 C6  DOUB Y N 12 
PHQ C5 H51 SING N N 13 
PHQ C6 C7  SING Y N 14 
PHQ C6 H61 SING N N 15 
PHQ C7 C8  DOUB Y N 16 
PHQ C7 H71 SING N N 17 
PHQ C8 H81 SING N N 18 
# 
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 
PHQ SMILES           ACDLabs              10.04 O=COCc1ccccc1                                      
PHQ InChI            InChI                1.02b InChI=1/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 
PHQ InChIKey         InChI                1.02b UYWQUFXKFGHYNT-UHFFFAOYAZ                          
PHQ SMILES_CANONICAL CACTVS               3.341 O=COCc1ccccc1                                      
PHQ SMILES           CACTVS               3.341 O=COCc1ccccc1                                      
PHQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC=O                                    
PHQ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC=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 
PHQ "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl formate"          
PHQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl methanoate" 
# 
