data_ZUF
# 
_chem_comp.id                                    ZUF 
_chem_comp.name                                  "~{N}-(5-chloranylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 Cl N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-01-27 
_chem_comp.pdbx_modified_date                    2017-10-20 
_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                        288.755 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZUF 
_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        5MYN 
_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 
ZUF C10 C1  C  0 1 Y N N -27.948 12.228 -5.397 0.287  0.451  0.108  C10 ZUF 1  
ZUF N12 N1  N  0 1 N N N -28.235 13.569 -4.926 -0.753 1.368  0.145  N12 ZUF 2  
ZUF C13 C2  C  0 1 Y N N -28.880 14.548 -5.777 -2.072 0.927  0.080  C13 ZUF 3  
ZUF C15 C3  C  0 1 Y N N -30.177 16.556 -5.963 -4.412 1.403  -0.058 C15 ZUF 4  
ZUF C17 C4  C  0 1 Y N N -29.423 15.320 -7.878 -3.565 -0.832 0.020  C17 ZUF 5  
ZUF C01 C5  C  0 1 Y N N -26.879 6.463  -4.662 5.765  1.405  -0.091 C01 ZUF 6  
ZUF C02 C6  C  0 1 Y N N -26.646 6.494  -3.297 6.575  0.278  -0.119 C02 ZUF 7  
ZUF C03 C7  C  0 1 Y N N -26.700 7.711  -2.629 5.994  -0.975 -0.097 C03 ZUF 8  
ZUF N04 N2  N  0 1 Y N N -26.981 8.844  -3.261 4.684  -1.114 -0.049 N04 ZUF 9  
ZUF C05 C8  C  0 1 Y N N -27.229 8.850  -4.559 3.875  -0.062 -0.021 C05 ZUF 10 
ZUF C06 C9  C  0 1 Y N N -27.163 7.668  -5.281 4.394  1.232  -0.036 C06 ZUF 11 
ZUF C07 C10 C  0 1 Y N N -27.491 10.029 -5.238 2.408  -0.266 0.032  C07 ZUF 12 
ZUF C08 C11 C  0 1 Y N N -27.461 10.060 -6.619 1.850  -1.490 0.051  C08 ZUF 13 
ZUF S09 S1  S  0 1 Y N N -27.801 11.701 -7.044 0.100  -1.299 0.108  S09 ZUF 14 
ZUF N11 N3  N  0 1 Y N N -27.741 11.172 -4.629 1.547  0.751  0.062  N11 ZUF 15 
ZUF C14 C12 C  0 1 Y N N -29.550 15.603 -5.189 -3.106 1.854  0.005  C14 ZUF 16 
ZUF C16 C13 C  0 1 Y N N -30.103 16.387 -7.329 -4.641 0.032  -0.045 C16 ZUF 17 
ZUF N18 N4  N  0 1 Y N N -28.833 14.445 -7.093 -2.330 -0.372 0.085  N18 ZUF 18 
ZUF CL1 CL1 CL 0 0 N N N -30.892 17.555 -8.392 -6.260 -0.587 -0.130 CL1 ZUF 19 
ZUF H1  H1  H  0 1 N N N -27.982 13.824 -3.993 -0.562 2.316  0.216  H1  ZUF 20 
ZUF H2  H2  H  0 1 N N N -30.699 17.392 -5.522 -5.235 2.100  -0.117 H2  ZUF 21 
ZUF H3  H3  H  0 1 N N N -29.375 15.203 -8.951 -3.738 -1.898 0.031  H3  ZUF 22 
ZUF H4  H4  H  0 1 N N N -26.841 5.539  -5.219 6.196  2.395  -0.108 H4  ZUF 23 
ZUF H5  H5  H  0 1 N N N -26.425 5.584  -2.759 7.649  0.380  -0.159 H5  ZUF 24 
ZUF H6  H6  H  0 1 N N N -26.508 7.736  -1.566 6.622  -1.854 -0.119 H6  ZUF 25 
ZUF H7  H7  H  0 1 N N N -27.337 7.688  -6.347 3.734  2.087  -0.013 H7  ZUF 26 
ZUF H8  H8  H  0 1 N N N -27.267 9.236  -7.289 2.384  -2.428 0.031  H8  ZUF 27 
ZUF H9  H9  H  0 1 N N N -29.583 15.682 -4.112 -2.892 2.913  -0.002 H9  ZUF 28 
# 
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 
ZUF CL1 C16 SING N N 1  
ZUF C17 C16 DOUB Y N 2  
ZUF C17 N18 SING Y N 3  
ZUF C16 C15 SING Y N 4  
ZUF N18 C13 DOUB Y N 5  
ZUF S09 C08 SING Y N 6  
ZUF S09 C10 SING Y N 7  
ZUF C08 C07 DOUB Y N 8  
ZUF C15 C14 DOUB Y N 9  
ZUF C13 C14 SING Y N 10 
ZUF C13 N12 SING N N 11 
ZUF C10 N12 SING N N 12 
ZUF C10 N11 DOUB Y N 13 
ZUF C06 C01 DOUB Y N 14 
ZUF C06 C05 SING Y N 15 
ZUF C07 N11 SING Y N 16 
ZUF C07 C05 SING N N 17 
ZUF C01 C02 SING Y N 18 
ZUF C05 N04 DOUB Y N 19 
ZUF C02 C03 DOUB Y N 20 
ZUF N04 C03 SING Y N 21 
ZUF N12 H1  SING N N 22 
ZUF C15 H2  SING N N 23 
ZUF C17 H3  SING N N 24 
ZUF C01 H4  SING N N 25 
ZUF C02 H5  SING N N 26 
ZUF C03 H6  SING N N 27 
ZUF C06 H7  SING N N 28 
ZUF C08 H8  SING N N 29 
ZUF C14 H9  SING N N 30 
# 
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 
ZUF InChI            InChI                1.03  "InChI=1S/C13H9ClN4S/c14-9-4-5-12(16-7-9)18-13-17-11(8-19-13)10-3-1-2-6-15-10/h1-8H,(H,16,17,18)" 
ZUF InChIKey         InChI                1.03  XIMLXPRKZACEAD-UHFFFAOYSA-N                                                                       
ZUF SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(Nc2scc(n2)c3ccccn3)nc1"                                                                  
ZUF SMILES           CACTVS               3.385 "Clc1ccc(Nc2scc(n2)c3ccccn3)nc1"                                                                  
ZUF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2csc(n2)Nc3ccc(cn3)Cl"                                                                
ZUF SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2csc(n2)Nc3ccc(cn3)Cl"                                                                
# 
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 
ZUF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(5-chloranylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-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 
ZUF "Create component" 2017-01-27 EBI  
ZUF "Initial release"  2017-10-25 RCSB 
# 
