data_BGG
# 
_chem_comp.id                                    BGG 
_chem_comp.name                                  "CARBONIC ACID MONOBENZYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-06 
_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                         ? 
_chem_comp.formula_weight                        152.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BGG 
_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        1DLK 
_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 
BGG C1  C1  C 0 1 Y N N 101.236 47.054 50.324 -1.196 0.198  -1.579 C1  BGG 1  
BGG C2  C2  C 0 1 Y N N 101.171 47.504 48.996 -1.198 -0.218 -2.897 C2  BGG 2  
BGG C3  C3  C 0 1 Y N N 100.096 47.261 48.088 -0.002 -0.431 -3.556 C3  BGG 3  
BGG C4  C4  C 0 1 Y N N 98.985  46.500 48.583 1.196  -0.227 -2.897 C4  BGG 4  
BGG C5  C5  C 0 1 Y N N 98.963  46.000 49.901 1.197  0.193  -1.580 C5  BGG 5  
BGG C6  C6  C 0 1 Y N N 100.061 46.314 50.753 0.001  0.401  -0.920 C6  BGG 6  
BGG C7  C7  C 0 1 N N N 100.049 45.807 52.160 0.003  0.855  0.516  C7  BGG 7  
BGG O12 O12 O 0 1 N N N 99.886  45.280 53.491 -0.001 -0.303 1.391  O12 BGG 8  
BGG C14 C14 C 0 1 N N N 99.827  43.873 53.490 -0.000 -0.139 2.726  C14 BGG 9  
BGG O15 O15 O 0 1 N N N 99.768  43.739 54.733 0.004  0.978  3.200  O15 BGG 10 
BGG O16 O16 O 0 1 N Y N 100.498 42.769 53.004 -0.005 -1.213 3.536  O16 BGG 11 
BGG H1  H1  H 0 1 N N N 102.113 47.259 50.960 -2.131 0.364  -1.064 H1  BGG 12 
BGG H2  H2  H 0 1 N N N 102.031 48.094 48.638 -2.134 -0.377 -3.411 H2  BGG 13 
BGG H3  H3  H 0 1 N N N 100.122 47.642 47.053 -0.003 -0.757 -4.585 H3  BGG 14 
BGG H4  H4  H 0 1 N N N 98.120  46.292 47.929 2.130  -0.394 -3.412 H4  BGG 15 
BGG H5  H5  H 0 1 N N N 98.117  45.385 50.252 2.133  0.353  -1.066 H5  BGG 16 
BGG H71 1H7 H 0 1 N N N 100.922 45.142 51.965 -0.883 1.459  0.708  H71 BGG 17 
BGG H72 2H7 H 0 1 N N N 100.409 46.786 52.553 0.896  1.451  0.708  H72 BGG 18 
BGG H16 H16 H 0 1 N N N 100.458 41.819 53.003 -0.004 -1.095 4.495  H16 BGG 19 
# 
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 
BGG C1  C2  DOUB Y N 1  
BGG C1  C6  SING Y N 2  
BGG C1  H1  SING N N 3  
BGG C2  C3  SING Y N 4  
BGG C2  H2  SING N N 5  
BGG C3  C4  DOUB Y N 6  
BGG C3  H3  SING N N 7  
BGG C4  C5  SING Y N 8  
BGG C4  H4  SING N N 9  
BGG C5  C6  DOUB Y N 10 
BGG C5  H5  SING N N 11 
BGG C6  C7  SING N N 12 
BGG C7  O12 SING N N 13 
BGG C7  H71 SING N N 14 
BGG C7  H72 SING N N 15 
BGG O12 C14 SING N N 16 
BGG C14 O15 DOUB N N 17 
BGG C14 O16 SING N N 18 
BGG O16 H16 SING N N 19 
# 
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 
BGG SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)O                                                   
BGG InChI            InChI                1.02b InChI=1/C8H8O3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H 
BGG InChIKey         InChI                1.02b NJAPCAIWQRPQPY-BGGKNDAXCD                                          
BGG SMILES_CANONICAL CACTVS               3.341 OC(=O)OCc1ccccc1                                                   
BGG SMILES           CACTVS               3.341 OC(=O)OCc1ccccc1                                                   
BGG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC(=O)O                                                 
BGG SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC(=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 
BGG "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl hydrogen carbonate"       
BGG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl hydrogen carbonate" 
# 
