data_2BS # _chem_comp.id 2BS _chem_comp.name "ethyl 2-amino-1,3-benzothiazole-6-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-amino-benzothiazole-6-carboxylic acid ethyl ester" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-03 _chem_comp.pdbx_modified_date 2020-06-17 _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 222.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BS _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 3KID _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 2BS C1 C1 C 0 1 N N N -0.684 -30.619 -12.330 -2.404 -0.553 -0.001 C1 2BS 1 2BS S1 S1 S 0 1 Y N N -0.881 -34.399 -8.752 2.903 -1.282 -0.001 S1 2BS 2 2BS C2 C2 C 0 1 N N N -0.170 -28.933 -10.513 -4.774 -0.264 -0.001 C2 2BS 3 2BS N2 N2 N 0 1 Y N N -0.976 -36.112 -10.752 2.906 1.235 0.000 N2 2BS 4 2BS O2 O2 O 0 1 N N N -1.111 -29.618 -11.335 -3.440 0.309 -0.000 O2 2BS 5 2BS C3 C3 C 0 1 N N N -0.725 -28.846 -9.122 -5.812 0.860 -0.000 C3 2BS 6 2BS C4 C4 C 0 1 Y N N -0.765 -32.080 -11.990 -1.022 -0.042 -0.000 C4 2BS 7 2BS C5 C5 C 0 1 Y N N -0.780 -32.453 -10.627 0.053 -0.930 -0.001 C5 2BS 8 2BS C6 C6 C 0 1 Y N N -0.855 -33.805 -10.300 1.352 -0.444 -0.001 C6 2BS 9 2BS C7 C7 C 0 1 Y N N -0.962 -36.012 -9.387 3.750 0.258 0.000 C7 2BS 10 2BS C8 C8 C 0 1 Y N N -0.915 -34.882 -11.358 1.595 0.936 -0.000 C8 2BS 11 2BS C9 C9 C 0 1 Y N N -0.900 -34.469 -12.718 0.489 1.817 0.001 C9 2BS 12 2BS O01 O01 O 0 1 N N N -0.276 -30.249 -13.428 -2.609 -1.750 0.003 O01 2BS 13 2BS N02 N02 N 0 1 N N N -1.003 -37.103 -8.583 5.120 0.403 0.001 N02 2BS 14 2BS C10 C10 C 0 1 Y N N -0.826 -33.075 -13.026 -0.780 1.339 0.000 C10 2BS 15 2BS H2 H2 H 0 1 N N N 0.782 -29.483 -10.500 -4.905 -0.879 -0.891 H2 2BS 16 2BS H2A H2A H 0 1 N N N 0.003 -27.921 -10.909 -4.905 -0.880 0.888 H2A 2BS 17 2BS H3 H3 H 0 1 N N N -0.010 -28.319 -8.474 -5.682 1.474 0.890 H3 2BS 18 2BS H3A H3A H 0 1 N N N -1.677 -28.295 -9.141 -5.681 1.476 -0.890 H3A 2BS 19 2BS H3B H3B H 0 1 N N N -0.896 -29.860 -8.731 -6.814 0.429 -0.001 H3B 2BS 20 2BS H5 H5 H 0 1 N N N -0.734 -31.702 -9.852 -0.126 -1.995 -0.001 H5 2BS 21 2BS H9 H9 H 0 1 N N N -0.944 -35.201 -13.511 0.658 2.884 0.001 H9 2BS 22 2BS HN02 HN02 H 0 0 N N N -0.979 -36.814 -7.626 5.690 -0.382 0.001 HN02 2BS 23 2BS HN0A HN0A H 0 0 N N N -1.846 -37.613 -8.756 5.515 1.289 0.001 HN0A 2BS 24 2BS H10 H10 H 0 1 N N N -0.816 -32.762 -14.060 -1.612 2.028 0.001 H10 2BS 25 # # 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 2BS C1 O2 SING N N 1 2BS C1 C4 SING N N 2 2BS C1 O01 DOUB N N 3 2BS S1 C6 SING Y N 4 2BS S1 C7 SING Y N 5 2BS C2 O2 SING N N 6 2BS C2 C3 SING N N 7 2BS N2 C7 DOUB Y N 8 2BS N2 C8 SING Y N 9 2BS C4 C5 DOUB Y N 10 2BS C4 C10 SING Y N 11 2BS C5 C6 SING Y N 12 2BS C6 C8 DOUB Y N 13 2BS C7 N02 SING N N 14 2BS C8 C9 SING Y N 15 2BS C9 C10 DOUB Y N 16 2BS C2 H2 SING N N 17 2BS C2 H2A SING N N 18 2BS C3 H3 SING N N 19 2BS C3 H3A SING N N 20 2BS C3 H3B SING N N 21 2BS C5 H5 SING N N 22 2BS C9 H9 SING N N 23 2BS N02 HN02 SING N N 24 2BS N02 HN0A SING N N 25 2BS C10 H10 SING N N 26 # # 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 2BS SMILES_CANONICAL CACTVS 3.352 "CCOC(=O)c1ccc2nc(N)sc2c1" 2BS SMILES CACTVS 3.352 "CCOC(=O)c1ccc2nc(N)sc2c1" 2BS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCOC(=O)c1ccc2c(c1)sc(n2)N" 2BS SMILES "OpenEye OEToolkits" 1.7.0 "CCOC(=O)c1ccc2c(c1)sc(n2)N" 2BS InChI InChI 1.03 "InChI=1S/C10H10N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3,(H2,11,12)" 2BS InChIKey InChI 1.03 VYJSGJXWKSDUSG-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id 2BS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "ethyl 2-azanyl-1,3-benzothiazole-6-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2BS "Create component" 2009-11-03 PDBJ 2BS "Modify aromatic_flag" 2011-06-04 RCSB 2BS "Modify descriptor" 2011-06-04 RCSB 2BS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2BS _pdbx_chem_comp_synonyms.name "2-amino-benzothiazole-6-carboxylic acid ethyl ester" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##