data_6KT # _chem_comp.id 6KT _chem_comp.name 2-amino-1,3-benzothiazole-6-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-25 _chem_comp.pdbx_modified_date 2016-06-17 _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 193.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KT _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 5JI8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 6KT C4 C1 C 0 1 Y N N 4.994 8.145 9.450 0.795 0.844 -0.001 C4 6KT 1 6KT C5 C2 C 0 1 Y N N 5.938 7.745 7.273 1.500 -1.467 0.003 C5 6KT 2 6KT C6 C3 C 0 1 Y N N 5.008 7.447 8.273 1.818 -0.102 0.001 C6 6KT 3 6KT C8 C4 C 0 1 Y N N 7.457 10.977 10.210 -2.963 -0.135 -0.001 C8 6KT 4 6KT C10 C5 C 0 1 N N N 3.985 6.352 8.094 3.228 0.331 -0.001 C10 6KT 5 6KT N12 N1 N 0 1 N N N 8.189 12.062 10.837 -4.339 -0.202 0.000 N12 6KT 6 6KT C1 C6 C 0 1 Y N N 6.885 9.480 8.635 -0.849 -0.932 -0.004 C1 6KT 7 6KT C2 C7 C 0 1 Y N N 5.914 9.126 9.613 -0.530 0.432 -0.001 C2 6KT 8 6KT C3 C8 C 0 1 Y N N 6.893 8.758 7.446 0.205 -1.874 0.003 C3 6KT 9 6KT N7 N2 N 0 1 Y N N 7.752 10.528 8.986 -2.175 -1.157 -0.004 N7 6KT 10 6KT S9 S1 S 0 1 Y N N 6.118 10.172 11.004 -2.030 1.356 0.003 S9 6KT 11 6KT O11 O1 O 0 1 N N N 3.085 6.255 8.856 3.500 1.516 -0.002 O11 6KT 12 6KT N13 N3 N 0 1 N N N 4.130 5.444 6.966 4.214 -0.588 0.001 N13 6KT 13 6KT H15 H1 H 0 1 N N N 4.274 7.921 10.223 1.033 1.898 0.001 H15 6KT 14 6KT H16 H2 H 0 1 N N N 5.921 7.185 6.350 2.292 -2.201 0.009 H16 6KT 15 6KT H18 H3 H 0 1 N N N 8.905 12.383 10.217 -4.865 0.613 0.003 H18 6KT 16 6KT H17 H4 H 0 1 N N N 7.562 12.814 11.040 -4.782 -1.065 -0.002 H17 6KT 17 6KT H14 H5 H 0 1 N N N 7.617 8.972 6.674 -0.022 -2.930 0.005 H14 6KT 18 6KT H19 H6 H 0 1 N N N 3.460 4.716 6.820 3.997 -1.533 0.002 H19 6KT 19 6KT H20 H7 H 0 1 N N N 4.900 5.548 6.336 5.142 -0.303 0.000 H20 6KT 20 # 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 6KT N13 C10 SING N N 1 6KT C5 C3 DOUB Y N 2 6KT C5 C6 SING Y N 3 6KT C3 C1 SING Y N 4 6KT C10 C6 SING N N 5 6KT C10 O11 DOUB N N 6 6KT C6 C4 DOUB Y N 7 6KT C1 N7 SING Y N 8 6KT C1 C2 DOUB Y N 9 6KT N7 C8 DOUB Y N 10 6KT C4 C2 SING Y N 11 6KT C2 S9 SING Y N 12 6KT C8 N12 SING N N 13 6KT C8 S9 SING Y N 14 6KT C4 H15 SING N N 15 6KT C5 H16 SING N N 16 6KT N12 H18 SING N N 17 6KT N12 H17 SING N N 18 6KT C3 H14 SING N N 19 6KT N13 H19 SING N N 20 6KT N13 H20 SING N N 21 # 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 6KT SMILES ACDLabs 12.01 "c2c1c(nc(N)s1)ccc2C(=O)N" 6KT InChI InChI 1.03 "InChI=1S/C8H7N3OS/c9-7(12)4-1-2-5-6(3-4)13-8(10)11-5/h1-3H,(H2,9,12)(H2,10,11)" 6KT InChIKey InChI 1.03 HPRLVAQRFQEQPF-UHFFFAOYSA-N 6KT SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc2nc(N)sc2c1" 6KT SMILES CACTVS 3.385 "NC(=O)c1ccc2nc(N)sc2c1" 6KT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1C(=O)N)sc(n2)N" 6KT SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1C(=O)N)sc(n2)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 6KT "SYSTEMATIC NAME" ACDLabs 12.01 2-amino-1,3-benzothiazole-6-carboxamide 6KT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 2-azanyl-1,3-benzothiazole-6-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6KT "Create component" 2016-04-25 RCSB 6KT "Initial release" 2016-06-22 RCSB #