data_AJG # _chem_comp.id AJG _chem_comp.name "N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 2015-06-15 _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 217.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJG _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 5A4T _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 AJG NAH NAH N 0 1 N N N -46.445 -5.691 24.502 0.665 -1.512 -0.000 NAH AJG 1 AJG CAN CAN C 0 1 Y N N -45.111 -5.496 24.582 -0.649 -1.096 -0.000 CAN AJG 2 AJG CAF CAF C 0 1 Y N N -44.132 -6.319 24.189 -1.814 -1.882 -0.000 CAF AJG 3 AJG CAE CAE C 0 1 Y N N -42.792 -5.973 24.341 -3.055 -1.299 0.000 CAE AJG 4 AJG CAL CAL C 0 1 Y N N -42.489 -4.747 24.919 -3.188 0.094 -0.000 CAL AJG 5 AJG CAD CAD C 0 1 N N N -41.145 -4.319 25.106 -4.487 0.697 0.000 CAD AJG 6 AJG NAB NAB N 0 1 N N N -40.078 -3.979 25.255 -5.517 1.175 0.000 NAB AJG 7 AJG CAG CAG C 0 1 Y N N -43.531 -3.920 25.314 -2.041 0.889 -0.000 CAG AJG 8 AJG CAO CAO C 0 1 Y N N -44.793 -4.306 25.139 -0.795 0.294 0.000 CAO AJG 9 AJG SAJ SAJ S 0 1 N N N -46.171 -3.548 25.513 0.844 0.958 0.000 SAJ AJG 10 AJG CAM CAM C 0 1 N N N -47.179 -4.676 24.959 1.632 -0.571 -0.000 CAM AJG 11 AJG NAI NAI N 0 1 N N N -48.515 -4.683 25.017 2.945 -0.784 0.000 NAI AJG 12 AJG CAK CAK C 0 1 N N N -49.300 -3.604 24.795 3.786 0.245 0.000 CAK AJG 13 AJG OAC OAC O 0 1 N N N -50.522 -3.666 24.911 3.355 1.382 -0.000 OAC AJG 14 AJG CAA CAA C 0 1 N N N -48.673 -2.289 24.336 5.273 0.003 0.000 CAA AJG 15 AJG HAH HAH H 0 1 N N N -46.849 -6.527 24.131 0.889 -2.456 0.004 HAH AJG 16 AJG HAF HAF H 0 1 N N N -44.386 -7.270 23.745 -1.731 -2.959 -0.001 HAF AJG 17 AJG HAE HAE H 0 1 N N N -42.008 -6.641 24.018 -3.938 -1.921 0.000 HAE AJG 18 AJG HAG HAG H 0 1 N N N -43.318 -2.962 25.764 -2.127 1.966 -0.001 HAG AJG 19 AJG HAA1 HAA1 H 0 0 N N N -49.465 -1.544 24.167 5.467 -1.070 0.001 HAA1 AJG 20 AJG HAA2 HAA2 H 0 0 N N N -47.984 -1.922 25.110 5.715 0.452 -0.890 HAA2 AJG 21 AJG HAA3 HAA3 H 0 0 N N N -48.119 -2.454 23.400 5.714 0.452 0.890 HAA3 AJG 22 # 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 AJG NAH CAN SING N N 1 AJG NAH CAM SING N N 2 AJG CAN CAF SING Y N 3 AJG CAN CAO DOUB Y N 4 AJG CAF CAE DOUB Y N 5 AJG CAE CAL SING Y N 6 AJG CAL CAD SING N N 7 AJG CAL CAG DOUB Y N 8 AJG CAD NAB TRIP N N 9 AJG CAG CAO SING Y N 10 AJG CAO SAJ SING N N 11 AJG SAJ CAM SING N N 12 AJG CAM NAI DOUB N N 13 AJG NAI CAK SING N N 14 AJG CAK OAC DOUB N N 15 AJG CAK CAA SING N N 16 AJG NAH HAH SING N N 17 AJG CAF HAF SING N N 18 AJG CAE HAE SING N N 19 AJG CAG HAG SING N N 20 AJG CAA HAA1 SING N N 21 AJG CAA HAA2 SING N N 22 AJG CAA HAA3 SING N N 23 # 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 AJG InChI InChI 1.03 "InChI=1S/C10H7N3OS/c1-6(14)12-10-13-8-3-2-7(5-11)4-9(8)15-10/h2-4H,1H3,(H,12,13,14)" AJG InChIKey InChI 1.03 JGSLDMQYARUFDJ-UHFFFAOYSA-N AJG SMILES_CANONICAL CACTVS 3.385 "CC(=O)N=C1Nc2ccc(cc2S1)C#N" AJG SMILES CACTVS 3.385 "CC(=O)N=C1Nc2ccc(cc2S1)C#N" AJG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N=C1Nc2ccc(cc2S1)C#N" AJG SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)N=C1Nc2ccc(cc2S1)C#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 AJG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(6-cyano-3H-1,3-benzothiazol-2-ylidene)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 AJG "Create component" 2015-06-15 EBI AJG "Initial release" 2016-06-29 RCSB #