data_HII
# 
_chem_comp.id                                    HII 
_chem_comp.name                                  2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N2 O S" 
_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                    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                        170.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HII 
_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        ? 
_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 
HII C    C    C 0 1 N N N 56.176 91.876 71.101 0.028  -0.135 3.500  C    HII 1  
HII O    O    O 0 1 N N N 57.031 92.749 70.913 -0.965 -0.279 4.170  O    HII 2  
HII CA   CA   C 0 1 N N S 56.623 90.452 71.491 -0.091 0.232  2.043  CA   HII 3  
HII CN   CN   C 0 1 N N N 57.104 89.817 70.165 0.616  1.565  1.795  CN   HII 4  
HII CB   CB   C 0 1 N N N 57.778 90.490 72.497 0.557  -0.856 1.187  CB   HII 5  
HII CG   CG   C 0 1 Y N N 57.219 90.515 73.930 0.437  -0.488 -0.269 CG   HII 6  
HII CD2  CD2  C 0 1 Y N N 57.092 91.631 74.629 1.542  -0.323 -1.034 CD2  HII 7  
HII SE2  SE2  S 0 1 Y N N 56.427 91.328 76.255 0.799  0.089  -2.606 SE2  HII 8  
HII CE1  CE1  C 0 1 Y N N 56.502 89.625 75.756 -0.860 0.003  -2.101 CE1  HII 9  
HII ND1  ND1  N 0 1 Y N N 56.857 89.409 74.572 -0.746 -0.324 -0.828 ND1  HII 10 
HII NZ   NZ   N 0 1 N N N 56.101 88.687 76.534 -2.009 0.218  -2.846 NZ   HII 11 
HII H    H    H 0 1 N N N 55.170 92.301 70.945 1.003  -0.271 3.944  H    HII 12 
HII HA   HA   H 0 1 N N N 55.797 89.879 71.974 -1.144 0.325  1.777  HA   HII 13 
HII HN1  1HN  H 0 1 N N N 57.427 88.787 70.446 1.669  1.473  2.061  HN1  HII 14 
HII HN2  2HN  H 0 1 N N N 56.347 89.847 69.346 0.530  1.832  0.741  HN2  HII 15 
HII HN3  3HN  H 0 1 N N N 57.885 90.409 69.635 0.155  2.341  2.405  HN3  HII 16 
HII HB1  1HB  H 0 1 N N N 58.497 89.652 72.341 1.610  -0.949 1.453  HB1  HII 17 
HII HB2  2HB  H 0 1 N N N 58.474 91.338 72.303 0.052  -1.806 1.364  HB2  HII 18 
HII HD2  HD2  H 0 1 N N N 57.425 92.511 74.054 2.584  -0.415 -0.768 HD2  HII 19 
HII HNZ1 1HNZ H 0 0 N N N 56.144 87.709 76.247 -1.942 0.452  -3.785 HNZ1 HII 20 
HII HNZ2 2HNZ H 0 0 N N N 55.140 88.893 76.808 -2.880 0.134  -2.428 HNZ2 HII 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 
HII C   O    DOUB N N 1  
HII C   CA   SING N N 2  
HII C   H    SING N N 3  
HII CA  CN   SING N N 4  
HII CA  CB   SING N N 5  
HII CA  HA   SING N N 6  
HII CN  HN1  SING N N 7  
HII CN  HN2  SING N N 8  
HII CN  HN3  SING N N 9  
HII CB  CG   SING N N 10 
HII CB  HB1  SING N N 11 
HII CB  HB2  SING N N 12 
HII CG  CD2  DOUB Y N 13 
HII CG  ND1  SING Y N 14 
HII CD2 SE2  SING Y N 15 
HII CD2 HD2  SING N N 16 
HII SE2 CE1  SING Y N 17 
HII CE1 ND1  DOUB Y N 18 
HII CE1 NZ   SING N N 19 
HII NZ  HNZ1 SING N N 20 
HII NZ  HNZ2 SING N N 21 
# 
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 
HII SMILES           ACDLabs              10.04 O=CC(C)Cc1nc(sc1)N                                                                   
HII InChI            InChI                1.02b InChI=1/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1/f/h8H2 
HII InChIKey         InChI                1.02b KFMAJVLZSDMFBV-WOIGERFODH                                                            
HII SMILES_CANONICAL CACTVS               3.341 C[C@@H](Cc1csc(N)n1)C=O                                                              
HII SMILES           CACTVS               3.341 C[CH](Cc1csc(N)n1)C=O                                                                
HII SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](Cc1csc(n1)N)C=O                                                              
HII SMILES           "OpenEye OEToolkits" 1.5.0 CC(Cc1csc(n1)N)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 
HII "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal  
HII "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methyl-propanal 
# 
