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 #