data_25T
# 
_chem_comp.id                                    25T 
_chem_comp.name                                  2-AMINO-5-METHYLTHIAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H7 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        115.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     25T 
_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        1AEN 
_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 
25T S1  S1  S 0 1 Y N N -10.493 51.889 110.462 0.006  1.069  0.000  S1  25T 1  
25T C2  C2  C 0 1 Y N N -11.429 52.926 110.374 -1.296 -0.081 0.001  C2  25T 2  
25T N3  N3  N 1 1 Y N N -10.842 54.085 110.897 -0.650 -1.232 0.002  N3  25T 3  
25T C4  C4  C 0 1 Y N N -9.542  53.764 111.308 0.669  -1.274 -0.004 C4  25T 4  
25T C5  C5  C 0 1 Y N N -9.326  52.407 111.039 1.353  -0.105 0.001  C5  25T 5  
25T N   N   N 0 1 N N N -12.799 52.817 109.826 -2.662 0.151  0.000  N   25T 6  
25T CM  CM  C 0 1 N N N -8.033  51.621 111.327 2.840  0.139  0.001  CM  25T 7  
25T HN3 HN3 H 0 1 N N N -11.283 55.001 110.966 -1.153 -2.061 0.003  HN3 25T 8  
25T H4  H4  H 0 1 N N N -8.815  54.458 111.763 1.192  -2.219 -0.003 H4  25T 9  
25T HN1 1HN H 0 1 N N N -13.481 53.572 109.761 -3.000 1.060  -0.002 HN1 25T 10 
25T HN2 2HN H 0 1 N N N -13.254 52.061 110.337 -3.281 -0.597 0.000  HN2 25T 11 
25T HM1 1HM H 0 1 N N N -7.104  52.033 111.786 3.033  1.212  0.000  HM1 25T 12 
25T HM2 2HM H 0 1 N N N -8.329  50.744 111.949 3.282  -0.309 0.891  HM2 25T 13 
25T HM3 3HM H 0 1 N N N -7.726  51.154 110.361 3.282  -0.310 -0.889 HM3 25T 14 
# 
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 
25T S1 C2  SING Y N 1  
25T S1 C5  SING Y N 2  
25T C2 N3  DOUB Y N 3  
25T C2 N   SING N N 4  
25T N3 C4  SING Y N 5  
25T N3 HN3 SING N N 6  
25T C4 C5  DOUB Y N 7  
25T C4 H4  SING N N 8  
25T C5 CM  SING N N 9  
25T N  HN1 SING N N 10 
25T N  HN2 SING N N 11 
25T CM HM1 SING N N 12 
25T CM HM2 SING N N 13 
25T CM HM3 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 
25T SMILES           ACDLabs              10.04 s1c(c[nH+]c1N)C                                                            
25T InChI            InChI                1.02b InChI=1/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)/p+1/fC4H7N2S/h6H,5H2/q+1 
25T InChIKey         InChI                1.02b GUABFMPMKJGSBQ-PSUWSAHBCT                                                  
25T SMILES_CANONICAL CACTVS               3.341 Cc1sc(N)[nH+]c1                                                            
25T SMILES           CACTVS               3.341 Cc1sc(N)[nH+]c1                                                            
25T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c[nH+]c(s1)N                                                            
25T SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c[nH+]c(s1)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 
25T "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-5-methyl-1,3-thiazol-3-ium 
25T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-methyl-1,3-thiazol-3-ium-2-amine 
# 
