data_5PW # _chem_comp.id 5PW _chem_comp.name "N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-17 _chem_comp.pdbx_modified_date 2016-06-24 _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 237.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PW _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 5A54 _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 5PW CAA CAA C 0 1 N N N 55.479 -17.382 46.558 5.667 0.238 -0.000 CAA 5PW 1 5PW OAB OAB O 0 1 N N N 57.090 -16.694 48.156 3.691 1.528 -0.000 OAB 5PW 2 5PW OAC OAC O -1 1 N N N 49.733 -13.931 42.657 -4.945 0.997 -0.000 OAC 5PW 3 5PW OAD OAD O 0 1 N N N 48.650 -12.067 43.969 -4.656 -1.093 0.000 OAD 5PW 4 5PW CAE CAE C 0 1 Y N N 51.087 -11.934 45.469 -2.209 1.524 -0.000 CAE 5PW 5 5PW CAF CAF C 0 1 Y N N 52.178 -12.045 46.334 -0.852 1.726 0.000 CAF 5PW 6 5PW CAG CAG C 0 1 Y N N 51.588 -14.131 44.710 -1.885 -0.848 -0.000 CAG 5PW 7 5PW NAH NAH N 0 1 Y N N 54.004 -13.430 47.141 1.382 0.632 0.000 NAH 5PW 8 5PW NAI NAI N 0 1 N N N 55.608 -15.095 47.606 3.364 -0.666 -0.000 NAI 5PW 9 5PW SAJ SAJ S 0 1 Y N N 53.688 -15.372 45.818 0.823 -1.820 0.000 SAJ 5PW 10 5PW CAK CAK C 0 1 N N N 56.110 -16.352 47.502 4.170 0.414 -0.000 CAK 5PW 11 5PW CAL CAL C 0 1 Y N N 50.778 -13.005 44.630 -2.731 0.239 0.000 CAL 5PW 12 5PW CAM CAM C 0 1 Y N N 54.536 -14.643 46.936 1.988 -0.504 -0.000 CAM 5PW 13 5PW CAN CAN C 0 1 Y N N 52.928 -13.155 46.372 0.035 0.628 0.000 CAN 5PW 14 5PW CAO CAO C 0 1 Y N N 52.617 -14.179 45.555 -0.505 -0.661 -0.000 CAO 5PW 15 5PW NAP NAP N 1 1 N N N 49.746 -12.986 43.767 -4.197 0.036 -0.000 NAP 5PW 16 5PW HAA HAA H 0 1 N N N 56.039 -18.327 46.618 6.028 0.195 1.028 HAA 5PW 17 5PW HAAA HAAA H 0 0 N N N 54.433 -17.556 46.852 5.924 -0.689 -0.514 HAAA 5PW 18 5PW HAAB HAAB H 0 0 N N N 55.511 -17.002 45.526 6.132 1.079 -0.514 HAAB 5PW 19 5PW HAE HAE H 0 1 N N N 50.492 -11.033 45.450 -2.876 2.373 0.004 HAE 5PW 20 5PW HAF HAF H 0 1 N N N 52.422 -11.219 46.986 -0.460 2.733 0.001 HAF 5PW 21 5PW HAG HAG H 0 1 N N N 51.380 -14.981 44.077 -2.294 -1.848 -0.000 HAG 5PW 22 5PW HAI HAI H 0 1 N N N 56.070 -14.460 48.226 3.748 -1.557 0.000 HAI 5PW 23 # 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 5PW CAA CAK SING N N 1 5PW OAB CAK DOUB N N 2 5PW OAC NAP SING N N 3 5PW OAD NAP DOUB N N 4 5PW CAE CAF DOUB Y N 5 5PW CAE CAL SING Y N 6 5PW CAF CAN SING Y N 7 5PW CAG CAL DOUB Y N 8 5PW CAG CAO SING Y N 9 5PW NAH CAM DOUB Y N 10 5PW NAH CAN SING Y N 11 5PW NAI CAK SING N N 12 5PW NAI CAM SING N N 13 5PW SAJ CAM SING Y N 14 5PW SAJ CAO SING Y N 15 5PW CAL NAP SING N N 16 5PW CAN CAO DOUB Y N 17 5PW CAA HAA SING N N 18 5PW CAA HAAA SING N N 19 5PW CAA HAAB SING N N 20 5PW CAE HAE SING N N 21 5PW CAF HAF SING N N 22 5PW CAG HAG SING N N 23 5PW NAI HAI SING N N 24 # 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 5PW InChI InChI 1.03 "InChI=1S/C9H7N3O3S/c1-5(13)10-9-11-7-3-2-6(12(14)15)4-8(7)16-9/h2-4H,1H3,(H,10,11,13)" 5PW InChIKey InChI 1.03 XARDSBCDZPSYTN-UHFFFAOYSA-N 5PW SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1sc2cc(ccc2n1)[N+]([O-])=O" 5PW SMILES CACTVS 3.385 "CC(=O)Nc1sc2cc(ccc2n1)[N+]([O-])=O" 5PW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2ccc(cc2s1)[N+](=O)[O-]" 5PW SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2ccc(cc2s1)[N+](=O)[O-]" # 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 5PW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5PW "Create component" 2015-06-17 EBI 5PW "Initial release" 2016-06-29 RCSB #