data_NZ1 # _chem_comp.id NZ1 _chem_comp.name "5-methoxy-1,3-benzothiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 180.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZ1 _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 5QS1 _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 NZ1 N1 N1 N 0 1 N N N 23.546 14.544 -3.218 3.862 -1.042 0.001 N1 NZ1 1 NZ1 C4 C1 C 0 1 Y N N 19.780 13.584 0.086 -0.678 1.589 0.000 C4 NZ1 2 NZ1 C5 C2 C 0 1 Y N N 20.849 13.629 -0.804 0.450 0.773 -0.001 C5 NZ1 3 NZ1 C6 C3 C 0 1 Y N N 22.680 13.983 -2.374 2.577 -0.540 -0.000 C6 NZ1 4 NZ1 C7 C4 C 0 1 Y N N 21.973 12.805 -0.639 0.319 -0.618 -0.001 C7 NZ1 5 NZ1 C8 C5 C 0 1 Y N N 22.033 11.926 0.440 -0.980 -1.171 -0.000 C8 NZ1 6 NZ1 C1 C6 C 0 1 N N N 22.151 10.281 2.664 -4.436 0.009 0.000 C1 NZ1 7 NZ1 C2 C7 C 0 1 Y N N 20.963 11.888 1.329 -2.085 -0.351 0.000 C2 NZ1 8 NZ1 C3 C8 C 0 1 Y N N 19.847 12.711 1.155 -1.938 1.033 -0.000 C3 NZ1 9 NZ1 N2 N2 N 0 1 Y N N 22.960 12.957 -1.609 1.506 -1.257 -0.000 N2 NZ1 10 NZ1 O1 O1 O 0 1 N N N 20.971 11.035 2.400 -3.330 -0.897 0.000 O1 NZ1 11 NZ1 S1 S1 S 0 1 Y N N 21.049 14.618 -2.222 2.167 1.170 -0.000 S1 NZ1 12 NZ1 H1 H1 H 0 1 N N N 23.107 15.312 -3.685 4.620 -0.436 0.001 H1 NZ1 13 NZ1 H2 H2 H 0 1 N N N 24.341 14.873 -2.709 4.008 -2.001 0.005 H2 NZ1 14 NZ1 H4 H4 H 0 1 N N N 18.917 14.218 -0.056 -0.565 2.663 0.004 H4 NZ1 15 NZ1 H6 H6 H 0 1 N N N 22.892 11.287 0.584 -1.107 -2.243 -0.000 H6 NZ1 16 NZ1 H7 H7 H 0 1 N N N 21.993 9.650 3.551 -5.368 -0.556 0.000 H7 NZ1 17 NZ1 H8 H8 H 0 1 N N N 22.380 9.644 1.797 -4.391 0.636 0.890 H8 NZ1 18 NZ1 H9 H9 H 0 1 N N N 22.991 10.967 2.847 -4.391 0.636 -0.890 H9 NZ1 19 NZ1 H10 H10 H 0 1 N N N 19.031 12.664 1.861 -2.810 1.669 0.004 H10 NZ1 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 NZ1 N1 C6 SING N N 1 NZ1 C6 S1 SING Y N 2 NZ1 C6 N2 DOUB Y N 3 NZ1 S1 C5 SING Y N 4 NZ1 N2 C7 SING Y N 5 NZ1 C5 C7 DOUB Y N 6 NZ1 C5 C4 SING Y N 7 NZ1 C7 C8 SING Y N 8 NZ1 C4 C3 DOUB Y N 9 NZ1 C8 C2 DOUB Y N 10 NZ1 C3 C2 SING Y N 11 NZ1 C2 O1 SING N N 12 NZ1 O1 C1 SING N N 13 NZ1 N1 H1 SING N N 14 NZ1 N1 H2 SING N N 15 NZ1 C4 H4 SING N N 16 NZ1 C8 H6 SING N N 17 NZ1 C1 H7 SING N N 18 NZ1 C1 H8 SING N N 19 NZ1 C1 H9 SING N N 20 NZ1 C3 H10 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 NZ1 SMILES ACDLabs 12.01 "Nc2sc1ccc(cc1n2)OC" NZ1 InChI InChI 1.03 "InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)" NZ1 InChIKey InChI 1.03 OMIHQJBWAPWLBO-UHFFFAOYSA-N NZ1 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2sc(N)nc2c1" NZ1 SMILES CACTVS 3.385 "COc1ccc2sc(N)nc2c1" NZ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)nc(s2)N" NZ1 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)nc(s2)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 NZ1 "SYSTEMATIC NAME" ACDLabs 12.01 "5-methoxy-1,3-benzothiazol-2-amine" NZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-methoxy-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 NZ1 "Create component" 2019-05-29 RCSB NZ1 "Other modification" 2019-06-24 RCSB NZ1 "Initial release" 2019-07-10 RCSB ##