data_A5Q
# 
_chem_comp.id                                    A5Q 
_chem_comp.name                                  "4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H6 F3 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-16 
_chem_comp.pdbx_modified_date                    2017-10-27 
_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                        245.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A5Q 
_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        5ORR 
_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 
A5Q C8 C1 C 0 1 N N N -11.408 16.206 -18.705 3.662  0.021  0.001  C8 A5Q 1  
A5Q C7 C2 C 0 1 Y N N -12.231 14.077 -15.708 0.147  -1.284 0.429  C7 A5Q 2  
A5Q C4 C3 C 0 1 Y N N -10.667 13.941 -17.980 1.414  1.007  -0.486 C4 A5Q 3  
A5Q C5 C4 C 0 1 Y N N -11.430 15.065 -17.737 2.157  -0.061 -0.015 C5 A5Q 4  
A5Q C6 C5 C 0 1 Y N N -12.212 15.135 -16.603 1.524  -1.203 0.441  C6 A5Q 5  
A5Q C3 C6 C 0 1 Y N N -10.682 12.879 -17.090 0.036  0.938  -0.503 C3 A5Q 6  
A5Q C2 C7 C 0 1 Y N N -11.471 12.938 -15.936 -0.607 -0.211 -0.044 C2 A5Q 7  
A5Q C1 C8 C 0 1 Y N N -11.493 11.811 -14.979 -2.087 -0.291 -0.060 C1 A5Q 8  
A5Q F2 F1 F 0 1 N N N -11.183 15.817 -19.966 4.087  0.554  1.222  F2 A5Q 9  
A5Q F  F2 F 0 1 N N N -10.460 17.111 -18.421 4.200  -1.260 -0.161 F  A5Q 10 
A5Q F1 F3 F 0 1 N N N -12.566 16.886 -18.731 4.095  0.844  -1.044 F1 A5Q 11 
A5Q C  C9 C 0 1 Y N N -10.852 10.582 -15.011 -2.895 0.804  0.180  C  A5Q 12 
A5Q N  N1 N 0 1 N N N -10.038 10.131 -15.966 -2.503 2.105  0.463  N  A5Q 13 
A5Q N2 N2 N 0 1 Y N N -12.223 11.891 -13.857 -2.736 -1.413 -0.310 N2 A5Q 14 
A5Q N1 N3 N 0 1 Y N N -12.069 10.700 -13.128 -4.016 -1.401 -0.306 N1 A5Q 15 
A5Q S  S1 S 0 1 Y N N -11.211 9.805  -13.791 -4.499 0.189  0.047  S  A5Q 16 
A5Q H1 H1 H 0 1 N N N -12.845 14.140 -14.822 -0.346 -2.178 0.781  H1 A5Q 17 
A5Q H2 H2 H 0 1 N N N -10.055 13.889 -18.868 1.914  1.896  -0.841 H2 A5Q 18 
A5Q H3 H3 H 0 1 N N N -12.810 16.014 -16.413 2.109  -2.034 0.808  H3 A5Q 19 
A5Q H4 H4 H 0 1 N N N -10.083 12.003 -17.288 -0.543 1.772  -0.871 H4 A5Q 20 
A5Q H6 H6 H 0 1 N N N -9.722  9.212  -15.729 -1.560 2.329  0.511  H6 A5Q 21 
A5Q H7 H7 H 0 1 N N N -10.530 10.100 -16.836 -3.172 2.792  0.614  H7 A5Q 22 
# 
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 
A5Q C8 C5 SING N N 1  
A5Q C8 F2 SING N N 2  
A5Q C8 F  SING N N 3  
A5Q C8 F1 SING N N 4  
A5Q C7 C6 DOUB Y N 5  
A5Q C7 C2 SING Y N 6  
A5Q C4 C5 DOUB Y N 7  
A5Q C4 C3 SING Y N 8  
A5Q C5 C6 SING Y N 9  
A5Q C3 C2 DOUB Y N 10 
A5Q C2 C1 SING N N 11 
A5Q C1 C  DOUB Y N 12 
A5Q C1 N2 SING Y N 13 
A5Q C  N  SING N N 14 
A5Q C  S  SING Y N 15 
A5Q N2 N1 DOUB Y N 16 
A5Q N1 S  SING Y N 17 
A5Q C7 H1 SING N N 18 
A5Q C4 H2 SING N N 19 
A5Q C6 H3 SING N N 20 
A5Q C3 H4 SING N N 21 
A5Q N  H6 SING N N 22 
A5Q N  H7 SING N N 23 
# 
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 
A5Q InChI            InChI                1.03  "InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2" 
A5Q InChIKey         InChI                1.03  URPRRYYGDXSCNR-UHFFFAOYSA-N                                                 
A5Q SMILES_CANONICAL CACTVS               3.385 "Nc1snnc1c2ccc(cc2)C(F)(F)F"                                                
A5Q SMILES           CACTVS               3.385 "Nc1snnc1c2ccc(cc2)C(F)(F)F"                                                
A5Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c(snn2)N)C(F)(F)F"                                              
A5Q SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c(snn2)N)C(F)(F)F"                                              
# 
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 
A5Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-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 
A5Q "Create component" 2017-08-16 EBI  
A5Q "Initial release"  2017-11-01 RCSB 
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