data_TBU
# 
_chem_comp.id                                    TBU 
_chem_comp.name                                  "TERTIARY-BUTYL ALCOHOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_chem_comp.formula                               "C4 H10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-METHYL-2-PROPANOL 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        74.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TBU 
_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        1RUV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TBU O   O   O 0 1 N N N 26.478 6.056 24.760 0.000  -1.290 0.597  O   TBU 1  
TBU C   C   C 0 1 N N N 26.651 7.120 25.693 0.000  0.000  -0.014 C   TBU 2  
TBU C1  C1  C 0 1 N N N 27.838 6.811 26.605 1.249  0.770  0.418  C1  TBU 3  
TBU C2  C2  C 0 1 N N N 25.410 7.251 26.570 -1.249 0.770  0.419  C2  TBU 4  
TBU C3  C3  C 0 1 N N N 26.909 8.411 24.903 -0.000 -0.156 -1.536 C3  TBU 5  
TBU HO  HO  H 0 1 N N N 25.759 5.521 24.741 0.000  -1.146 1.554  HO  TBU 6  
TBU H11 1H1 H 0 1 N N N 28.588 6.726 26.100 2.139  0.221  0.110  H11 TBU 7  
TBU H12 2H1 H 0 1 N N N 27.944 7.496 27.192 1.249  1.755  -0.048 H12 TBU 8  
TBU H13 3H1 H 0 1 N N N 27.677 6.039 27.052 1.249  0.882  1.503  H13 TBU 9  
TBU H21 1H2 H 0 1 N N N 24.739 7.619 26.082 -2.139 0.221  0.110  H21 TBU 10 
TBU H22 2H2 H 0 1 N N N 25.164 6.428 26.866 -1.248 0.882  1.503  H22 TBU 11 
TBU H23 3H2 H 0 1 N N N 25.591 7.793 27.277 -1.249 1.755  -0.047 H23 TBU 12 
TBU H31 1H3 H 0 1 N N N 26.147 8.658 24.474 -0.000 0.828  -2.003 H31 TBU 13 
TBU H32 2H3 H 0 1 N N N 27.168 9.067 25.475 0.889  -0.704 -1.845 H32 TBU 14 
TBU H33 3H3 H 0 1 N N N 27.569 8.258 24.298 -0.890 -0.704 -1.844 H33 TBU 15 
# 
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 
TBU O  C   SING N N 1  
TBU O  HO  SING N N 2  
TBU C  C1  SING N N 3  
TBU C  C2  SING N N 4  
TBU C  C3  SING N N 5  
TBU C1 H11 SING N N 6  
TBU C1 H12 SING N N 7  
TBU C1 H13 SING N N 8  
TBU C2 H21 SING N N 9  
TBU C2 H22 SING N N 10 
TBU C2 H23 SING N N 11 
TBU C3 H31 SING N N 12 
TBU C3 H32 SING N N 13 
TBU C3 H33 SING N N 14 
# 
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 
TBU SMILES           ACDLabs              10.04 OC(C)(C)C                           
TBU InChI            InChI                1.02b InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3 
TBU InChIKey         InChI                1.02b DKGAVHZHDRPRBM-UHFFFAOYAF           
TBU SMILES_CANONICAL CACTVS               3.341 CC(C)(C)O                           
TBU SMILES           CACTVS               3.341 CC(C)(C)O                           
TBU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)O                           
TBU SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)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 
TBU "SYSTEMATIC NAME" ACDLabs              10.04 2-methylpropan-2-ol 
TBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methylpropan-2-ol 
# 
