data_ZYQ # _chem_comp.id ZYQ _chem_comp.name "N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-03 _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 225.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZYQ _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 2WMQ _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 ZYQ CAA CAA C 0 1 N N N 17.947 -3.226 8.067 4.997 -0.430 0.209 CAA ZYQ 1 ZYQ CAK CAK C 0 1 N N N 16.647 -2.542 7.726 3.546 -0.030 0.152 CAK ZYQ 2 ZYQ OAB OAB O 0 1 N N N 16.589 -1.700 6.838 3.222 1.115 0.387 OAB ZYQ 3 ZYQ NAI NAI N 0 1 N N N 15.608 -2.943 8.438 2.606 -0.944 -0.161 NAI ZYQ 4 ZYQ CAN CAN C 0 1 Y N N 14.443 -2.393 8.186 1.273 -0.577 -0.213 CAN ZYQ 5 ZYQ NAG NAG N 0 1 Y N N 13.257 -2.805 8.594 0.293 -1.380 -0.504 NAG ZYQ 6 ZYQ CAM CAM C 0 1 Y N N 12.244 -2.041 8.161 -0.928 -0.888 -0.516 CAM ZYQ 7 ZYQ CAF CAF C 0 1 N N N 10.761 -2.234 8.431 -2.188 -1.676 -0.807 CAF ZYQ 8 ZYQ CAD CAD C 0 1 N N N 10.151 -0.996 9.076 -3.005 -1.844 0.476 CAD ZYQ 9 ZYQ CAE CAE C 0 1 N N N 9.740 0.144 8.146 -3.013 -0.531 1.260 CAE ZYQ 10 ZYQ NAH NAH N 0 1 N N N 10.698 0.581 7.127 -3.248 0.639 0.430 NAH ZYQ 11 ZYQ CAL CAL C 0 1 N N N 11.876 0.076 6.755 -2.198 1.233 -0.189 CAL ZYQ 12 ZYQ OAC OAC O 0 1 N N N 12.409 0.678 5.829 -2.282 2.339 -0.690 OAC ZYQ 13 ZYQ CAO CAO C 0 1 Y N N 12.672 -1.000 7.401 -0.951 0.451 -0.216 CAO ZYQ 14 ZYQ SAJ SAJ S 0 1 Y N N 14.280 -1.084 7.279 0.682 0.997 0.103 SAJ ZYQ 15 ZYQ HAA1 HAA1 H 0 0 N N N 18.527 -3.393 7.147 5.603 0.437 0.475 HAA1 ZYQ 16 ZYQ HAA2 HAA2 H 0 0 N N N 18.525 -2.592 8.755 5.130 -1.210 0.958 HAA2 ZYQ 17 ZYQ HAA3 HAA3 H 0 0 N N N 17.737 -4.193 8.548 5.309 -0.805 -0.766 HAA3 ZYQ 18 ZYQ HAI HAI H 0 1 N N N 15.706 -3.643 9.146 2.865 -1.860 -0.350 HAI ZYQ 19 ZYQ HAF1 HAF1 H 0 0 N N N 10.248 -2.428 7.477 -2.783 -1.145 -1.550 HAF1 ZYQ 20 ZYQ HAF2 HAF2 H 0 0 N N N 10.640 -3.082 9.121 -1.918 -2.658 -1.196 HAF2 ZYQ 21 ZYQ HAD1 HAD1 H 0 0 N N N 9.243 -1.323 9.604 -4.029 -2.119 0.221 HAD1 ZYQ 22 ZYQ HAD2 HAD2 H 0 0 N N N 10.947 -0.579 9.710 -2.562 -2.629 1.089 HAD2 ZYQ 23 ZYQ HAE1 HAE1 H 0 0 N N N 8.840 -0.193 7.610 -3.793 -0.582 2.020 HAE1 ZYQ 24 ZYQ HAE2 HAE2 H 0 0 N N N 9.619 1.015 8.807 -2.051 -0.417 1.760 HAE2 ZYQ 25 ZYQ HAH HAH H 0 1 N N N 10.421 1.399 6.623 -4.145 0.990 0.320 HAH ZYQ 26 # 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 ZYQ CAA CAK SING N N 1 ZYQ CAK OAB DOUB N N 2 ZYQ CAK NAI SING N N 3 ZYQ NAI CAN SING N N 4 ZYQ CAN NAG DOUB Y N 5 ZYQ CAN SAJ SING Y N 6 ZYQ NAG CAM SING Y N 7 ZYQ CAM CAF SING N N 8 ZYQ CAM CAO DOUB Y N 9 ZYQ CAF CAD SING N N 10 ZYQ CAD CAE SING N N 11 ZYQ CAE NAH SING N N 12 ZYQ NAH CAL SING N N 13 ZYQ CAL OAC DOUB N N 14 ZYQ CAL CAO SING N N 15 ZYQ CAO SAJ SING Y N 16 ZYQ CAA HAA1 SING N N 17 ZYQ CAA HAA2 SING N N 18 ZYQ CAA HAA3 SING N N 19 ZYQ NAI HAI SING N N 20 ZYQ CAF HAF1 SING N N 21 ZYQ CAF HAF2 SING N N 22 ZYQ CAD HAD1 SING N N 23 ZYQ CAD HAD2 SING N N 24 ZYQ CAE HAE1 SING N N 25 ZYQ CAE HAE2 SING N N 26 ZYQ NAH HAH SING N N 27 # 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 ZYQ SMILES ACDLabs 10.04 "O=C1NCCCc2nc(sc12)NC(=O)C" ZYQ SMILES_CANONICAL CACTVS 3.352 "CC(=O)Nc1sc2C(=O)NCCCc2n1" ZYQ SMILES CACTVS 3.352 "CC(=O)Nc1sc2C(=O)NCCCc2n1" ZYQ SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)Nc1nc2c(s1)C(=O)NCCC2" ZYQ SMILES "OpenEye OEToolkits" 1.6.1 "CC(=O)Nc1nc2c(s1)C(=O)NCCC2" ZYQ InChI InChI 1.03 "InChI=1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)" ZYQ InChIKey InChI 1.03 OYHOEDBNAJPFKK-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 ZYQ "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide" ZYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-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 ZYQ "Create component" 2009-07-03 EBI ZYQ "Modify aromatic_flag" 2011-06-04 RCSB ZYQ "Modify descriptor" 2011-06-04 RCSB #