data_OTB
# 
_chem_comp.id                                    OTB 
_chem_comp.name                                  "TERTIARY-BUTOXYFORMIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 O3" 
_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                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      BOC 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        118.131 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     OTB 
_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        1ODW 
_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 
OTB C    C    C 0 1 N N N 3.690  0.725  12.390 -0.078 0.000  -1.332 C    OTB 1  
OTB O1   O1   O 0 1 N N N 3.754  -0.460 12.038 1.135  0.000  -1.305 O1   OTB 2  
OTB O2   O2   O 0 1 N Y N 4.625  1.491  12.912 -0.725 0.000  -2.512 O2   OTB 3  
OTB O    O    O 0 1 N N N 2.533  1.559  12.172 -0.777 0.000  -0.183 O    OTB 4  
OTB "C'" "C'" C 0 1 N N N 1.302  0.985  11.677 -0.079 0.000  1.090  "C'" OTB 5  
OTB C1   C1   C 0 1 N N N 0.217  2.084  11.652 -1.099 0.000  2.230  C1   OTB 6  
OTB C2   C2   C 0 1 N N N 1.368  0.273  10.348 0.798  1.249  1.190  C2   OTB 7  
OTB C3   C3   C 0 1 N N N 0.818  -0.075 12.712 0.798  -1.249 1.190  C3   OTB 8  
OTB HO2  HO2  H 0 1 N N N 4.575  2.400  13.182 -0.223 0.000  -3.339 HO2  OTB 9  
OTB H11  1H1  H 0 1 N N N -0.732 1.641  11.270 -0.575 0.000  3.186  H11  OTB 10 
OTB H12  2H1  H 0 1 N N N 0.088  2.578  12.642 -1.724 0.890  2.159  H12  OTB 11 
OTB H13  3H1  H 0 1 N N N 0.532  2.981  11.071 -1.724 -0.890 2.159  H13  OTB 12 
OTB H21  1H2  H 0 1 N N N 0.418  -0.169 9.966  0.173  2.139  1.119  H21  OTB 13 
OTB H22  2H2  H 0 1 N N N 1.795  0.957  9.579  1.322  1.249  2.146  H22  OTB 14 
OTB H23  3H2  H 0 1 N N N 2.157  -0.513 10.385 1.524  1.249  0.378  H23  OTB 15 
OTB H31  1H3  H 0 1 N N N -0.131 -0.517 12.330 0.173  -2.139 1.119  H31  OTB 16 
OTB H32  2H3  H 0 1 N N N 1.593  -0.844 12.937 1.524  -1.249 0.378  H32  OTB 17 
OTB H33  3H3  H 0 1 N N N 0.717  0.340  13.741 1.322  -1.249 2.146  H33  OTB 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 
OTB C    O1   DOUB N N 1  
OTB C    O2   SING N N 2  
OTB C    O    SING N N 3  
OTB O2   HO2  SING N N 4  
OTB O    "C'" SING N N 5  
OTB "C'" C1   SING N N 6  
OTB "C'" C2   SING N N 7  
OTB "C'" C3   SING N N 8  
OTB C1   H11  SING N N 9  
OTB C1   H12  SING N N 10 
OTB C1   H13  SING N N 11 
OTB C2   H21  SING N N 12 
OTB C2   H22  SING N N 13 
OTB C2   H23  SING N N 14 
OTB C3   H31  SING N N 15 
OTB C3   H32  SING N N 16 
OTB C3   H33  SING N N 17 
# 
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 
OTB SMILES           ACDLabs              10.04 "O=C(O)OC(C)(C)C"                                       
OTB InChI            InChI                1.02b "InChI=1/C5H10O3/c1-5(2,3)8-4(6)7/h1-3H3,(H,6,7)/f/h6H" 
OTB InChIKey         InChI                1.02b XKXIQBVKMABYQJ-BRMMOCHJCR                               
OTB SMILES_CANONICAL CACTVS               3.341 "CC(C)(C)OC(O)=O"                                       
OTB SMILES           CACTVS               3.341 "CC(C)(C)OC(O)=O"                                       
OTB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)O"                                       
OTB SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)(C)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 
OTB "SYSTEMATIC NAME" ACDLabs              10.04 "tert-butyl hydrogen carbonate" 
OTB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl hydrogen carbonate" 
# 
