data_W16
# 
_chem_comp.id                                    W16 
_chem_comp.name                                  "5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 Cl N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-05-03 
_chem_comp.pdbx_modified_date                    2012-05-18 
_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                        163.629 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W16 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2YHI 
_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 
W16 CLA  CLA  CL 0 0 N N N 53.015 -19.145 9.372 -3.822 -0.085 -0.159 CLA  W16 1  
W16 CAC  CAC  C  0 1 N N N 54.070 -18.478 8.113 -2.070 0.045  -0.562 CAC  W16 2  
W16 CAD  CAD  C  0 1 N N N 53.282 -17.422 7.358 -1.255 0.133  0.729  CAD  W16 3  
W16 CAI  CAI  C  0 1 Y N N 54.105 -16.151 7.189 0.210  0.242  0.392  CAI  W16 4  
W16 SAG  SAG  S  0 1 Y N N 55.109 -15.917 5.871 1.332  -1.104 0.186  SAG  W16 5  
W16 NAF  NAF  N  0 1 Y N N 54.190 -15.062 7.974 0.867  1.339  0.197  NAF  W16 6  
W16 NAE  NAE  N  0 1 Y N N 54.957 -14.161 7.570 2.094  1.253  -0.079 NAE  W16 7  
W16 CAH  CAH  C  0 1 Y N N 55.584 -14.408 6.407 2.615  0.061  -0.149 CAH  W16 8  
W16 NAA  NAA  N  0 1 N N N 56.442 -13.607 5.780 3.937  -0.239 -0.440 NAA  W16 9  
W16 HAC1 HAC1 H  0 0 N N N 54.963 -18.027 8.570 -1.761 -0.834 -1.128 HAC1 W16 10 
W16 HAC2 HAC2 H  0 0 N N N 54.386 -19.276 7.425 -1.901 0.941  -1.160 HAC2 W16 11 
W16 HAD1 HAD1 H  0 0 N N N 53.018 -17.813 6.364 -1.564 1.012  1.295  HAD1 W16 12 
W16 HAD2 HAD2 H  0 0 N N N 52.368 -17.185 7.922 -1.424 -0.762 1.328  HAD2 W16 13 
W16 HAA1 HAA1 H  0 0 N N N 56.757 -14.048 4.940 4.229  -1.163 -0.472 HAA1 W16 14 
W16 HAA2 HAA2 H  0 0 N N N 55.989 -12.745 5.554 4.570  0.476  -0.610 HAA2 W16 15 
# 
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 
W16 CLA CAC  SING N N 1  
W16 CAC CAD  SING N N 2  
W16 CAD CAI  SING N N 3  
W16 CAI SAG  SING Y N 4  
W16 CAI NAF  DOUB Y N 5  
W16 SAG CAH  SING Y N 6  
W16 NAF NAE  SING Y N 7  
W16 NAE CAH  DOUB Y N 8  
W16 CAH NAA  SING N N 9  
W16 CAC HAC1 SING N N 10 
W16 CAC HAC2 SING N N 11 
W16 CAD HAD1 SING N N 12 
W16 CAD HAD2 SING N N 13 
W16 NAA HAA1 SING N N 14 
W16 NAA HAA2 SING N N 15 
# 
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 
W16 SMILES           ACDLabs              12.01 "ClCCc1nnc(s1)N"                                          
W16 SMILES_CANONICAL CACTVS               3.370 "Nc1sc(CCCl)nn1"                                          
W16 SMILES           CACTVS               3.370 "Nc1sc(CCCl)nn1"                                          
W16 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C(CCl)c1nnc(s1)N"                                        
W16 SMILES           "OpenEye OEToolkits" 1.7.2 "C(CCl)c1nnc(s1)N"                                        
W16 InChI            InChI                1.03  "InChI=1S/C4H6ClN3S/c5-2-1-3-7-8-4(6)9-3/h1-2H2,(H2,6,8)" 
W16 InChIKey         InChI                1.03  XGIWQRDVHNRICP-UHFFFAOYSA-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 
W16 "SYSTEMATIC NAME" ACDLabs              12.01 "5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine" 
W16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W16 "Create component"     2011-05-03 EBI  
W16 "Modify aromatic_flag" 2011-06-04 RCSB 
W16 "Modify descriptor"    2011-06-04 RCSB 
W16 "Modify atom id"       2012-05-16 EBI  
#