data_CBZ
# 
_chem_comp.id                                    CBZ 
_chem_comp.name                                  "CARBOBENZOXY GROUP" 
_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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      PHQ 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        136.148 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBZ 
_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        ? 
_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 
CBZ C      C      C 0 1 N N N 49.732 17.916 -8.805  -3.118 0.001  -0.116 C      CBZ 1  
CBZ O1     O1     O 0 1 N N N 49.621 16.706 -8.983  -3.896 -0.001 0.809  O1     CBZ 2  
CBZ O2     O2     O 0 1 N N N 49.395 18.765 -9.773  -1.796 0.000  0.120  O2     CBZ 3  
CBZ "C1'"  "C1'"  C 0 1 N N N 48.831 18.387 -11.098 -0.861 0.002  -0.991 "C1'"  CBZ 4  
CBZ C1     C1     C 0 1 Y N N 47.509 19.142 -11.503 0.549  0.001  -0.461 C1     CBZ 5  
CBZ C2     C2     C 0 1 Y N N 46.442 19.112 -10.625 1.196  -1.197 -0.220 C2     CBZ 6  
CBZ C3     C3     C 0 1 Y N N 45.159 19.627 -10.867 2.490  -1.198 0.267  C3     CBZ 7  
CBZ C4     C4     C 0 1 Y N N 45.056 20.352 -12.002 3.137  -0.001 0.513  C4     CBZ 8  
CBZ C5     C5     C 0 1 Y N N 46.115 20.539 -12.831 2.490  1.196  0.271  C5     CBZ 9  
CBZ C6     C6     C 0 1 Y N N 47.349 19.890 -12.648 1.198  1.198  -0.220 C6     CBZ 10 
CBZ H      H      H 0 1 N N N 50.117 18.227 -7.819  -3.486 -0.002 -1.131 H      CBZ 11 
CBZ "H1'1" "1H1'" H 0 0 N N N 49.602 18.510 -11.893 -1.021 -0.886 -1.602 "H1'1" CBZ 12 
CBZ "H1'2" "2H1'" H 0 0 N N N 48.674 17.284 -11.147 -1.020 0.894  -1.598 "H1'2" CBZ 13 
CBZ H2     H2     H 0 1 N N N 46.630 18.636 -9.647  0.690  -2.132 -0.412 H2     CBZ 14 
CBZ H3     H3     H 0 1 N N N 44.288 19.472 -10.208 2.995  -2.134 0.456  H3     CBZ 15 
CBZ H4     H4     H 0 1 N N N 44.082 20.802 -12.258 4.147  -0.002 0.894  H4     CBZ 16 
CBZ H5     H5     H 0 1 N N N 45.969 21.235 -13.673 2.996  2.131  0.463  H5     CBZ 17 
CBZ H6     H6     H 0 1 N N N 48.168 19.965 -13.382 0.693  2.133  -0.409 H6     CBZ 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 
CBZ C     O1     DOUB N N 1  
CBZ C     O2     SING N N 2  
CBZ C     H      SING N N 3  
CBZ O2    "C1'"  SING N N 4  
CBZ "C1'" C1     SING N N 5  
CBZ "C1'" "H1'1" SING N N 6  
CBZ "C1'" "H1'2" SING N N 7  
CBZ C1    C2     DOUB Y N 8  
CBZ C1    C6     SING Y N 9  
CBZ C2    C3     SING Y N 10 
CBZ C2    H2     SING N N 11 
CBZ C3    C4     DOUB Y N 12 
CBZ C3    H3     SING N N 13 
CBZ C4    C5     SING Y N 14 
CBZ C4    H4     SING N N 15 
CBZ C5    C6     DOUB Y N 16 
CBZ C5    H5     SING N N 17 
CBZ C6    H6     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 
CBZ SMILES           ACDLabs              10.04 O=COCc1ccccc1                                      
CBZ InChI            InChI                1.02b InChI=1/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 
CBZ InChIKey         InChI                1.02b UYWQUFXKFGHYNT-UHFFFAOYAZ                          
CBZ SMILES_CANONICAL CACTVS               3.341 O=COCc1ccccc1                                      
CBZ SMILES           CACTVS               3.341 O=COCc1ccccc1                                      
CBZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC=O                                    
CBZ 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 
CBZ "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl formate"          
CBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl methanoate" 
# 
