data_TSI
# 
_chem_comp.id                                    TSI 
_chem_comp.name                                  (2S,3R)-1-AMINO-2-METHYLBUTANE-2,3-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-02 
_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                        119.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TSI 
_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        1E9W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TSI C2   C2     C 0 1 N N N 5.327 23.688 1.090  0.697  0.528  -1.289 C2   TSI 1  
TSI N1   N1     N 0 1 N N N 4.955 23.127 -0.222 0.272  0.020  -2.600 N1   TSI 2  
TSI C3   C3     C 0 1 N N S 4.269 23.337 2.173  -0.243 -0.003 -0.207 C3   TSI 3  
TSI C5   C5     C 0 1 N N N 4.766 23.744 3.523  -0.200 -1.533 -0.200 C5   TSI 4  
TSI O4   O4     O 0 1 N N N 3.991 21.946 2.127  -1.576 0.434  -0.478 O4   TSI 5  
TSI C6   C6     C 0 1 N N R 2.931 24.042 1.809  0.199  0.525  1.158  C6   TSI 6  
TSI C8   C8     C 0 1 N N N 1.767 23.757 2.766  -0.742 -0.006 2.241  C8   TSI 7  
TSI O7   O7     O 0 1 N N N 3.225 25.458 1.751  1.532  0.087  1.429  O7   TSI 8  
TSI HC1  HC1    H 0 1 N N N 5.346 24.783 0.989  1.714  0.193  -1.082 HC1  TSI 9  
TSI HC2  HC2    H 0 1 N N N 6.349 23.367 1.397  0.667  1.617  -1.294 HC2  TSI 10 
TSI HN11 1HN1   H 0 0 N N N 5.649 23.357 -0.932 0.918  0.394  -3.279 HN11 TSI 11 
TSI HN12 2HN1   H 0 0 N N N 4.019 23.420 -0.503 0.415  -0.978 -2.585 HN12 TSI 12 
TSI HC1A 1HC    H 0 0 N N N 4.007 23.492 4.300  0.816  -1.867 0.006  HC1A TSI 13 
TSI HC2A 2HC    H 0 0 N N N 5.762 23.300 3.752  -0.871 -1.911 0.571  HC2A TSI 14 
TSI HC3  3HC    H 0 1 N N N 5.055 24.820 3.554  -0.516 -1.909 -1.173 HC3  TSI 15 
TSI HO4  HO4    H 0 1 N N N 3.344 21.731 2.789  -1.559 1.401  -0.473 HO4  TSI 16 
TSI HC6  HC6    H 0 1 N N N 2.568 23.638 0.835  0.168  1.614  1.153  HC6  TSI 17 
TSI H81  "1H A" H 0 1 N N N 0.807 24.262 2.505  -0.427 0.370  3.214  H81  TSI 18 
TSI H82  "2H B" H 0 1 N N N 1.608 22.657 2.863  -1.759 0.327  2.034  H82  TSI 19 
TSI H83  "3H C" H 0 1 N N N 2.060 24.004 3.813  -0.712 -1.095 2.246  H83  TSI 20 
TSI HO7  HO7    H 0 1 N N N 2.407 25.888 1.528  1.515  -0.879 1.425  HO7  TSI 21 
# 
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 
TSI C2 N1   SING N N 1  
TSI C2 C3   SING N N 2  
TSI C2 HC1  SING N N 3  
TSI C2 HC2  SING N N 4  
TSI N1 HN11 SING N N 5  
TSI N1 HN12 SING N N 6  
TSI C3 C5   SING N N 7  
TSI C3 O4   SING N N 8  
TSI C3 C6   SING N N 9  
TSI C5 HC1A SING N N 10 
TSI C5 HC2A SING N N 11 
TSI C5 HC3  SING N N 12 
TSI O4 HO4  SING N N 13 
TSI C6 C8   SING N N 14 
TSI C6 O7   SING N N 15 
TSI C6 HC6  SING N N 16 
TSI C8 H81  SING N N 17 
TSI C8 H82  SING N N 18 
TSI C8 H83  SING N N 19 
TSI O7 HO7  SING N N 20 
# 
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 
TSI SMILES           ACDLabs              10.04 OC(C)C(O)(C)CN                                                     
TSI InChI            InChI                1.02b InChI=1/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5+/m1/s1 
TSI InChIKey         InChI                1.02b CNLUNMTZBAHKFI-UHNVWZDZBO                                          
TSI SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)[C@@](C)(O)CN                                            
TSI SMILES           CACTVS               3.341 C[CH](O)[C](C)(O)CN                                                
TSI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@](C)(CN)O)O                                              
TSI SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(C)(CN)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 
TSI "SYSTEMATIC NAME" ACDLabs              10.04 (2S,3R)-1-amino-2-methylbutane-2,3-diol  
TSI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R)-1-amino-2-methyl-butane-2,3-diol 
# 
