data_GNR # _chem_comp.id GNR _chem_comp.name "2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HYDROXYACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-08 _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 238.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GNR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1S17 _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 GNR OAM OAM O 0 1 N N N 56.263 52.227 37.826 3.331 0.302 -0.477 OAM GNR 1 GNR CAH CAH C 0 1 N N N 56.140 51.303 37.029 2.131 0.165 -0.584 CAH GNR 2 GNR NAG NAG N 0 1 N N N 57.164 50.990 36.166 1.547 0.493 -1.735 NAG GNR 3 GNR CAD CAD C 0 1 Y N N 57.151 50.033 35.164 0.197 0.308 -2.028 CAD GNR 4 GNR CAC CAC C 0 1 Y N N 58.347 49.751 34.479 -0.374 1.033 -3.067 CAC GNR 5 GNR CAB CAB C 0 1 Y N N 58.385 48.738 33.502 -1.707 0.866 -3.384 CAB GNR 6 GNR CAA CAA C 0 1 Y N N 57.230 47.995 33.202 -2.487 -0.024 -2.670 CAA GNR 7 GNR CAF CAF C 0 1 Y N N 56.028 48.260 33.879 -1.930 -0.756 -1.639 CAF GNR 8 GNR CAE CAE C 0 1 Y N N 55.994 49.271 34.845 -0.589 -0.596 -1.318 CAE GNR 9 GNR SAJ SAJ S 0 1 N N N 54.432 49.714 35.628 0.110 -1.546 -0.007 SAJ GNR 10 GNR CAI CAI C 0 1 N N R 55.003 50.299 37.247 1.354 -0.366 0.589 CAI GNR 11 GNR CAK CAK C 0 1 N N N 53.870 50.889 38.084 0.658 0.789 1.309 CAK GNR 12 GNR CAL CAL C 0 1 N N N 52.944 49.729 38.514 -0.127 0.253 2.478 CAL GNR 13 GNR OAN OAN O 0 1 N N N 53.249 48.995 39.445 -0.130 -0.936 2.713 OAN GNR 14 GNR NAO NAO N 0 1 N N N 51.863 49.553 37.759 -0.826 1.096 3.264 NAO GNR 15 GNR OAP OAP O 0 1 N N N 50.993 48.565 38.047 -1.564 0.592 4.362 OAP GNR 16 GNR HAG HAG H 0 1 N N N 58.025 51.525 36.281 2.105 0.890 -2.423 HAG GNR 17 GNR HAC HAC H 0 1 N N N 59.259 50.327 34.709 0.228 1.730 -3.630 HAC GNR 18 GNR HAB HAB H 0 1 N N N 59.326 48.525 32.968 -2.143 1.435 -4.193 HAB GNR 19 GNR HAA HAA H 0 1 N N N 57.267 47.203 32.435 -3.531 -0.148 -2.918 HAA GNR 20 GNR HAF HAF H 0 1 N N N 55.118 47.679 33.654 -2.538 -1.453 -1.083 HAF GNR 21 GNR HAI HAI H 0 1 N N N 55.383 49.431 37.835 2.032 -0.870 1.279 HAI GNR 22 GNR HAK1 1HAK H 0 0 N N N 53.323 51.706 37.557 -0.017 1.293 0.618 HAK1 GNR 23 GNR HAK2 2HAK H 0 0 N N N 54.239 51.490 38.948 1.405 1.497 1.668 HAK2 GNR 24 GNR HAO HAO H 0 1 N N N 51.702 50.172 36.964 -0.824 2.048 3.076 HAO GNR 25 GNR HAP HAP H 0 1 N N N 50.221 48.439 37.508 -1.986 1.352 4.787 HAP GNR 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 GNR OAM CAH DOUB N N 1 GNR CAH NAG SING N N 2 GNR CAH CAI SING N N 3 GNR NAG CAD SING N N 4 GNR NAG HAG SING N N 5 GNR CAD CAC DOUB Y N 6 GNR CAD CAE SING Y N 7 GNR CAC CAB SING Y N 8 GNR CAC HAC SING N N 9 GNR CAB CAA DOUB Y N 10 GNR CAB HAB SING N N 11 GNR CAA CAF SING Y N 12 GNR CAA HAA SING N N 13 GNR CAF CAE DOUB Y N 14 GNR CAF HAF SING N N 15 GNR CAE SAJ SING N N 16 GNR SAJ CAI SING N N 17 GNR CAI CAK SING N N 18 GNR CAI HAI SING N N 19 GNR CAK CAL SING N N 20 GNR CAK HAK1 SING N N 21 GNR CAK HAK2 SING N N 22 GNR CAL OAN DOUB N N 23 GNR CAL NAO SING N N 24 GNR NAO OAP SING N N 25 GNR NAO HAO SING N N 26 GNR OAP HAP 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 GNR SMILES ACDLabs 10.04 "O=C1Nc2c(SC1CC(=O)NO)cccc2" GNR SMILES_CANONICAL CACTVS 3.341 "ONC(=O)C[C@H]1Sc2ccccc2NC1=O" GNR SMILES CACTVS 3.341 "ONC(=O)C[CH]1Sc2ccccc2NC1=O" GNR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)NC(=O)[C@H](S2)CC(=O)NO" GNR SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)NC(=O)C(S2)CC(=O)NO" GNR InChI InChI 1.03 "InChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1" GNR InChIKey InChI 1.03 UKDWCJNGBPZOBU-MRVPVSSYSA-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 GNR "SYSTEMATIC NAME" ACDLabs 10.04 "N-hydroxy-2-[(2R)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide" GNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-2-[(2R)-3-oxo-4H-1,4-benzothiazin-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 GNR "Create component" 2004-01-08 RCSB GNR "Modify descriptor" 2011-06-04 RCSB #