data_ATQ
# 
_chem_comp.id                                    ATQ 
_chem_comp.name                                  2-AMINOTHIAZOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-23 
_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                        102.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ATQ 
_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        1D1W 
_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 
ATQ N1   N1   N 0 1 N N N 0.033  8.930  66.124 -1.273 0.001  0.223  N1   ATQ 1  
ATQ C2   C2   C 0 1 N N N 0.176  10.098 66.776 -0.185 -0.001 0.927  C2   ATQ 2  
ATQ S3   S3   S 0 1 N N N 1.135  9.943  68.237 1.156  0.001  -0.244 S3   ATQ 3  
ATQ C4   C4   C 0 1 N N N 1.205  8.146  68.111 0.181  -0.003 -1.798 C4   ATQ 4  
ATQ C5   C5   C 0 1 N N N 0.781  7.799  66.682 -1.251 0.001  -1.221 C5   ATQ 5  
ATQ N2   N2   N 0 1 N N N -0.401 11.314 66.298 -0.087 -0.001 2.299  N2   ATQ 6  
ATQ H41  1H4  H 0 1 N N N 2.195  7.720  68.394 0.369  -0.902 -2.384 H41  ATQ 7  
ATQ H42  2H4  H 0 1 N N N 0.603  7.623  68.890 0.374  0.895  -2.384 H42  ATQ 8  
ATQ H51  1H5  H 0 1 N N N 0.210  6.842  66.627 -1.778 -0.883 -1.581 H51  ATQ 9  
ATQ H52  2H5  H 0 1 N N N 1.644  7.501  66.041 -1.773 0.888  -1.581 H52  ATQ 10 
ATQ HN21 1HN2 H 0 0 N N N -0.292 12.199 66.792 0.785  -0.003 2.723  HN21 ATQ 11 
ATQ HN22 2HN2 H 0 0 N N N -1.399 11.152 66.168 -0.890 0.005  2.843  HN22 ATQ 12 
# 
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 
ATQ N1 C2   DOUB N N 1  
ATQ N1 C5   SING N N 2  
ATQ C2 S3   SING N N 3  
ATQ C2 N2   SING N N 4  
ATQ S3 C4   SING N N 5  
ATQ C4 C5   SING N N 6  
ATQ C4 H41  SING N N 7  
ATQ C4 H42  SING N N 8  
ATQ C5 H51  SING N N 9  
ATQ C5 H52  SING N N 10 
ATQ N2 HN21 SING N N 11 
ATQ N2 HN22 SING N N 12 
# 
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 
ATQ SMILES           ACDLabs              10.04 N1=C(SCC1)N                                           
ATQ InChI            InChI                1.02b InChI=1/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)/f/h4H2 
ATQ InChIKey         InChI                1.02b REGFWZVTTFGQOJ-LGEMBHMGCU                             
ATQ SMILES_CANONICAL CACTVS               3.341 NC1=NCCS1                                             
ATQ SMILES           CACTVS               3.341 NC1=NCCS1                                             
ATQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CSC(=N1)N                                           
ATQ SMILES           "OpenEye OEToolkits" 1.5.0 C1CSC(=N1)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 
ATQ "SYSTEMATIC NAME" ACDLabs              10.04 4,5-dihydro-1,3-thiazol-2-amine 
ATQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4,5-dihydro-1,3-thiazol-2-amine 
# 
