data_UDY # _chem_comp.id UDY _chem_comp.name "6-fluoranyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 F N4 S2" _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 328.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UDY _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 5MYR _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 UDY C10 C1 C 0 1 Y N N -14.211 -28.396 2.644 0.992 -0.462 -0.004 C10 UDY 1 UDY N12 N1 N 0 1 N N N -13.205 -27.360 2.732 -0.051 -1.377 -0.003 N12 UDY 2 UDY C13 C2 C 0 1 Y N N -11.777 -27.275 2.997 -1.360 -0.933 -0.003 C13 UDY 3 UDY C15 C3 C 0 1 Y N N -9.731 -27.068 4.025 -3.612 -1.113 -0.001 C15 UDY 4 UDY C17 C4 C 0 1 Y N N -7.470 -26.840 4.918 -6.023 -0.958 -0.002 C17 UDY 5 UDY C20 C5 C 0 1 Y N N -9.232 -26.918 2.762 -3.543 0.283 0.001 C20 UDY 6 UDY C01 C6 C 0 1 Y N N -18.652 -30.983 0.126 6.471 -1.427 0.005 C01 UDY 7 UDY C02 C7 C 0 1 Y N N -18.075 -31.156 -1.112 7.285 -0.301 0.001 C02 UDY 8 UDY C03 C8 C 0 1 Y N N -16.768 -30.866 -1.379 6.706 0.954 -0.003 C03 UDY 9 UDY N04 N2 N 0 1 Y N N -16.022 -30.356 -0.437 5.395 1.094 -0.002 N04 UDY 10 UDY C05 C9 C 0 1 Y N N -16.542 -30.155 0.744 4.583 0.045 0.001 C05 UDY 11 UDY C06 C10 C 0 1 Y N N -17.837 -30.456 1.084 5.100 -1.251 0.005 C06 UDY 12 UDY C07 C11 C 0 1 Y N N -15.781 -29.660 1.733 3.116 0.251 0.000 C07 UDY 13 UDY C08 C12 C 0 1 Y N N -15.991 -30.196 2.976 2.560 1.476 -0.003 C08 UDY 14 UDY S09 S1 S 0 1 Y N N -14.863 -29.342 3.927 0.808 1.289 -0.003 S09 UDY 15 UDY N11 N3 N 0 1 Y N N -14.874 -28.725 1.556 2.253 -0.764 0.001 N11 UDY 16 UDY N14 N4 N 0 1 Y N N -11.084 -27.240 4.128 -2.396 -1.698 -0.002 N14 UDY 17 UDY C16 C13 C 0 1 Y N N -8.826 -27.022 5.116 -4.884 -1.723 -0.001 C16 UDY 18 UDY C18 C14 C 0 1 Y N N -6.968 -26.697 3.627 -5.942 0.429 0.002 C18 UDY 19 UDY C19 C15 C 0 1 Y N N -7.861 -26.732 2.554 -4.708 1.046 0.002 C19 UDY 20 UDY S21 S2 S 0 1 Y N N -10.633 -27.028 1.730 -1.846 0.757 0.005 S21 UDY 21 UDY F22 F1 F 0 1 N N N -5.628 -26.517 3.403 -7.070 1.172 0.001 F22 UDY 22 UDY H1 H1 H 0 1 N N N -13.598 -26.456 2.565 0.139 -2.328 -0.004 H1 UDY 23 UDY H2 H2 H 0 1 N N N -6.800 -26.809 5.764 -6.990 -1.438 -0.002 H2 UDY 24 UDY H3 H3 H 0 1 N N N -19.680 -31.247 0.325 6.901 -2.418 0.004 H3 UDY 25 UDY H4 H4 H 0 1 N N N -18.688 -31.541 -1.913 8.360 -0.405 0.002 H4 UDY 26 UDY H5 H5 H 0 1 N N N -16.356 -31.056 -2.359 7.336 1.831 -0.005 H5 UDY 27 UDY H6 H6 H 0 1 N N N -18.202 -30.280 2.085 4.438 -2.104 0.003 H6 UDY 28 UDY H7 H7 H 0 1 N N N -16.691 -30.962 3.276 3.096 2.414 -0.005 H7 UDY 29 UDY H8 H8 H 0 1 N N N -9.204 -27.131 6.122 -4.962 -2.800 -0.002 H8 UDY 30 UDY H9 H9 H 0 1 N N N -7.487 -26.614 1.548 -4.646 2.124 0.004 H9 UDY 31 # 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 UDY C03 C02 DOUB Y N 1 UDY C03 N04 SING Y N 2 UDY C02 C01 SING Y N 3 UDY N04 C05 DOUB Y N 4 UDY C01 C06 DOUB Y N 5 UDY C05 C06 SING Y N 6 UDY C05 C07 SING N N 7 UDY N11 C07 SING Y N 8 UDY N11 C10 DOUB Y N 9 UDY S21 C20 SING Y N 10 UDY S21 C13 SING Y N 11 UDY C07 C08 DOUB Y N 12 UDY C19 C20 SING Y N 13 UDY C19 C18 DOUB Y N 14 UDY C10 N12 SING N N 15 UDY C10 S09 SING Y N 16 UDY N12 C13 SING N N 17 UDY C20 C15 DOUB Y N 18 UDY C08 S09 SING Y N 19 UDY C13 N14 DOUB Y N 20 UDY F22 C18 SING N N 21 UDY C18 C17 SING Y N 22 UDY C15 N14 SING Y N 23 UDY C15 C16 SING Y N 24 UDY C17 C16 DOUB Y N 25 UDY N12 H1 SING N N 26 UDY C17 H2 SING N N 27 UDY C01 H3 SING N N 28 UDY C02 H4 SING N N 29 UDY C03 H5 SING N N 30 UDY C06 H6 SING N N 31 UDY C08 H7 SING N N 32 UDY C16 H8 SING N N 33 UDY C19 H9 SING N N 34 # 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 UDY InChI InChI 1.03 "InChI=1S/C15H9FN4S2/c16-9-4-5-11-13(7-9)22-15(18-11)20-14-19-12(8-21-14)10-3-1-2-6-17-10/h1-8H,(H,18,19,20)" UDY InChIKey InChI 1.03 CKLUPEBKNDQOFT-UHFFFAOYSA-N UDY SMILES_CANONICAL CACTVS 3.385 "Fc1ccc2nc(Nc3scc(n3)c4ccccn4)sc2c1" UDY SMILES CACTVS 3.385 "Fc1ccc2nc(Nc3scc(n3)c4ccccn4)sc2c1" UDY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2csc(n2)Nc3nc4ccc(cc4s3)F" UDY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2csc(n2)Nc3nc4ccc(cc4s3)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 UDY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-fluoranyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-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 UDY "Create component" 2017-01-27 EBI UDY "Other modification" 2017-01-28 EBI UDY "Initial release" 2017-10-25 RCSB #