data_AMT # _chem_comp.id AMT _chem_comp.name 2-AMINOTHIAZOLE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H4 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 100.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AMT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1AEV _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 AMT S1 S1 S 0 1 Y N N -7.590 52.647 111.378 -1.107 0.000 -0.290 S1 AMT 1 AMT C2 C2 C 0 1 Y N N -9.027 52.236 110.530 0.175 -0.001 0.880 C2 AMT 2 AMT N3 N3 N 0 1 Y N N -10.106 52.939 110.777 1.249 0.003 0.115 N3 AMT 3 AMT C4 C4 C 0 1 Y N N -9.867 53.866 111.668 1.150 -0.001 -1.200 C4 AMT 4 AMT C5 C5 C 0 1 Y N N -8.545 53.840 112.101 -0.084 -0.000 -1.755 C5 AMT 5 AMT N N N 0 1 N N N -9.015 51.206 109.636 0.091 -0.001 2.264 N AMT 6 AMT H4 H4 H 0 1 N N N -10.656 54.560 112.001 2.034 -0.003 -1.821 H4 AMT 7 AMT H5 H5 H 0 1 N N N -8.304 54.604 112.858 -0.372 -0.000 -2.796 H5 AMT 8 AMT HN1 1HN H 0 1 N N N -9.868 50.962 109.132 0.900 -0.002 2.799 HN1 AMT 9 AMT HN2 2HN H 0 1 N N N -8.667 50.371 110.108 -0.776 0.004 2.697 HN2 AMT 10 # 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 AMT S1 C2 SING Y N 1 AMT S1 C5 SING Y N 2 AMT C2 N3 DOUB Y N 3 AMT C2 N SING N N 4 AMT N3 C4 SING Y N 5 AMT C4 C5 DOUB Y N 6 AMT C4 H4 SING N N 7 AMT C5 H5 SING N N 8 AMT N HN1 SING N N 9 AMT N HN2 SING N N 10 # 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 AMT SMILES ACDLabs 10.04 n1ccsc1N AMT SMILES_CANONICAL CACTVS 3.341 Nc1sccn1 AMT SMILES CACTVS 3.341 Nc1sccn1 AMT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1csc(n1)N" AMT SMILES "OpenEye OEToolkits" 1.5.0 "c1csc(n1)N" AMT InChI InChI 1.03 "InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)" AMT InChIKey InChI 1.03 RAIPHJJURHTUIC-UHFFFAOYSA-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 AMT "SYSTEMATIC NAME" ACDLabs 10.04 1,3-thiazol-2-amine AMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 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 AMT "Create component" 1999-07-08 RCSB AMT "Modify descriptor" 2011-06-04 RCSB #