data_ICN
# 
_chem_comp.id                                    ICN 
_chem_comp.name                                  (S)-2-HYDROXY-2,3-DIMETHYLBUTANENITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-20 
_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                        113.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ICN 
_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        1YB7 
_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 
ICN C1  C1  C 0 1 N N N 14.258 54.003 17.727 0.869  1.827  0.113  C1  ICN 1  
ICN C2  C2  C 0 1 N N N 13.932 52.491 17.763 0.880  0.443  -0.540 C2  ICN 2  
ICN C3  C3  C 0 1 N N N 12.694 52.280 18.659 2.244  -0.214 -0.320 C3  ICN 3  
ICN C4  C4  C 0 1 N N S 13.704 51.896 16.326 -0.212 -0.426 0.087  C4  ICN 4  
ICN C5  C5  C 0 1 N N N 12.654 52.659 15.493 0.050  -0.569 1.588  C5  ICN 5  
ICN O6  O6  O 0 1 N N N 13.222 50.559 16.432 -0.201 -1.718 -0.523 O6  ICN 6  
ICN C7  C7  C 0 1 N N N 14.970 51.852 15.554 -1.524 0.206  -0.125 C7  ICN 7  
ICN N8  N8  N 0 1 N N N 15.959 51.821 14.948 -2.537 0.694  -0.288 N8  ICN 8  
ICN H11 1H1 H 0 1 N N N 14.387 54.438 18.746 1.647  2.446  -0.334 H11 ICN 9  
ICN H12 2H1 H 0 1 N N N 15.153 54.156 17.079 -0.103 2.295  -0.044 H12 ICN 10 
ICN H13 3H1 H 0 1 N N N 13.387 54.622 17.407 1.055  1.725  1.182  H13 ICN 11 
ICN H2  H2  H 0 1 N N N 14.806 51.943 18.186 0.694  0.545  -1.610 H2  ICN 12 
ICN H31 1H3 H 0 1 N N N 11.823 52.899 18.339 2.430  -0.316 0.749  H31 ICN 13 
ICN H32 2H3 H 0 1 N N N 12.459 51.190 18.685 2.252  -1.200 -0.786 H32 ICN 14 
ICN H33 3H3 H 0 1 N N N 12.823 52.715 19.678 3.022  0.405  -0.767 H33 ICN 15 
ICN H51 1H5 H 0 1 N N N 12.913 53.742 15.432 0.042  0.417  2.053  H51 ICN 16 
ICN H52 2H5 H 0 1 N N N 12.492 52.237 14.474 -0.728 -1.188 2.035  H52 ICN 17 
ICN H53 3H5 H 0 1 N N N 11.689 52.728 16.047 1.021  -1.037 1.744  H53 ICN 18 
ICN H6  H6  H 0 1 N N N 13.084 50.199 15.564 -0.369 -1.583 -1.466 H6  ICN 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 
ICN C1 C2  SING N N 1  
ICN C1 H11 SING N N 2  
ICN C1 H12 SING N N 3  
ICN C1 H13 SING N N 4  
ICN C2 C3  SING N N 5  
ICN C2 C4  SING N N 6  
ICN C2 H2  SING N N 7  
ICN C3 H31 SING N N 8  
ICN C3 H32 SING N N 9  
ICN C3 H33 SING N N 10 
ICN C4 C5  SING N N 11 
ICN C4 O6  SING N N 12 
ICN C4 C7  SING N N 13 
ICN C5 H51 SING N N 14 
ICN C5 H52 SING N N 15 
ICN C5 H53 SING N N 16 
ICN O6 H6  SING N N 17 
ICN C7 N8  TRIP 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 
ICN SMILES           ACDLabs              10.04 N#CC(O)(C)C(C)C                                        
ICN InChI            InChI                1.02b InChI=1/C6H11NO/c1-5(2)6(3,8)4-7/h5,8H,1-3H3/t6-/m1/s1 
ICN InChIKey         InChI                1.02b QCKRFEBWZBKGTR-ZCFIWIBFBR                              
ICN SMILES_CANONICAL CACTVS               3.341 CC(C)[C@](C)(O)C#N                                     
ICN SMILES           CACTVS               3.341 CC(C)[C](C)(O)C#N                                      
ICN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@](C)(C#N)O                                    
ICN SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C)(C#N)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 
ICN "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-hydroxy-2,3-dimethylbutanenitrile  
ICN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-hydroxy-2,3-dimethyl-butanenitrile 
# 
