data_TB0
# 
_chem_comp.id                                    TB0 
_chem_comp.name                                  "tert-butyl isocyanide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-14 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        83.132 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TB0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ZPE 
_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 
TB0 C   C   C -1 1 N N N 107.832 20.767 20.405 -2.244 -0.000 0.000  C   TB0 1  
TB0 N   N   N 1  1 N N N 107.283 21.669 19.926 -1.108 -0.000 0.000  N   TB0 2  
TB0 C2  C2  C 0  1 N N N 106.538 22.751 19.345 0.322  0.000  -0.000 C2  TB0 3  
TB0 C4  C4  C 0  1 N N N 105.694 22.137 18.234 0.832  -0.014 1.442  C4  TB0 4  
TB0 C3  C3  C 0  1 N N N 107.508 23.786 18.783 0.832  -1.242 -0.733 C3  TB0 5  
TB0 C1  C1  C 0  1 N N N 105.662 23.394 20.418 0.832  1.256  -0.709 C1  TB0 6  
TB0 H4  H4  H 0  1 N N N 104.665 21.989 18.594 0.468  -0.909 1.948  H4  TB0 7  
TB0 H4A H4A H 0  1 N N N 105.685 22.811 17.365 1.922  -0.014 1.442  H4A TB0 8  
TB0 H4B H4B H 0  1 N N N 106.123 21.167 17.942 0.468  0.871  1.965  H4B TB0 9  
TB0 H3  H3  H 0  1 N N N 107.741 24.530 19.559 0.468  -1.233 -1.761 H3  TB0 10 
TB0 H3A H3A H 0  1 N N N 108.434 23.285 18.465 1.922  -1.242 -0.733 H3A TB0 11 
TB0 H3B H3B H 0  1 N N N 107.048 24.289 17.920 0.468  -2.137 -0.228 H3B TB0 12 
TB0 H1  H1  H 0  1 N N N 106.255 23.549 21.332 0.468  2.141  -0.187 H1  TB0 13 
TB0 H1A H1A H 0  1 N N N 105.289 24.363 20.055 1.922  1.256  -0.709 H1A TB0 14 
TB0 H1B H1B H 0  1 N N N 104.811 22.733 20.641 0.468  1.266  -1.737 H1B TB0 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 
TB0 C  N   TRIP N N 1  
TB0 N  C2  SING N N 2  
TB0 C2 C4  SING N N 3  
TB0 C2 C3  SING N N 4  
TB0 C2 C1  SING N N 5  
TB0 C4 H4  SING N N 6  
TB0 C4 H4A SING N N 7  
TB0 C4 H4B SING N N 8  
TB0 C3 H3  SING N N 9  
TB0 C3 H3A SING N N 10 
TB0 C3 H3B SING N N 11 
TB0 C1 H1  SING N N 12 
TB0 C1 H1A SING N N 13 
TB0 C1 H1B 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 
TB0 SMILES           ACDLabs              10.04 2-isocyano-2-methylpropane           
TB0 SMILES_CANONICAL CACTVS               3.341 "CC(C)(C)[N+]#[C-]"                  
TB0 SMILES           CACTVS               3.341 "CC(C)(C)[N+]#[C-]"                  
TB0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)[N+]#[C-]"                  
TB0 SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)(C)[N+]#[C-]"                  
TB0 InChI            InChI                1.03  "InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3" 
TB0 InChIKey         InChI                1.03  FAGLEPBREOXSAC-UHFFFAOYSA-N          
# 
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 
TB0 "SYSTEMATIC NAME" ACDLabs              10.04 "tert-butyl isocyanide"     
TB0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-isocyano-2-methyl-propane 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TB0 "Create component"  2008-07-14 PDBJ 
TB0 "Modify descriptor" 2011-06-04 RCSB 
# 
