data_JZ5 # _chem_comp.id JZ5 _chem_comp.name "(NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(Z)-thiophene-2-carboxaldoxime" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 127.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZ5 _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 3HTD _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 JZ5 OAB OAB O 0 1 N N N -31.891 7.732 2.138 2.215 0.869 -0.000 OAB JZ5 1 JZ5 CAC CAC C 0 1 Y N N -34.781 5.192 3.622 -2.347 -0.551 -0.000 CAC JZ5 2 JZ5 CAD CAD C 0 1 Y N N -35.206 5.191 4.894 -2.104 0.765 0.000 CAD JZ5 3 JZ5 CAE CAE C 0 1 Y N N -33.887 6.153 3.301 -1.229 -1.353 -0.000 CAE JZ5 4 JZ5 NAF NAF N 0 1 N N N -31.895 8.409 3.317 2.344 -0.541 0.000 NAF JZ5 5 JZ5 SAG SAG S 0 1 Y N N -34.406 6.471 5.654 -0.370 1.055 0.000 SAG JZ5 6 JZ5 CAH CAH C 0 1 N N N -32.674 8.055 4.343 1.285 -1.289 0.000 CAH JZ5 7 JZ5 CAI CAI C 0 1 Y N N -33.548 6.972 4.307 -0.047 -0.674 -0.000 CAI JZ5 8 JZ5 HOAB HOAB H 0 0 N N N -31.273 8.138 1.541 3.059 1.342 -0.000 HOAB JZ5 9 JZ5 HAC HAC H 0 1 N N N -35.131 4.470 2.899 -3.349 -0.954 0.004 HAC JZ5 10 JZ5 HAD HAD H 0 1 N N N -35.915 4.511 5.342 -2.861 1.535 0.000 HAD JZ5 11 JZ5 HAE HAE H 0 1 N N N -33.476 6.254 2.307 -1.284 -2.432 -0.000 HAE JZ5 12 JZ5 HAH HAH H 0 1 N N N -32.623 8.640 5.249 1.383 -2.365 0.001 HAH JZ5 13 # # 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 JZ5 OAB NAF SING N N 1 JZ5 CAC CAD DOUB Y N 2 JZ5 CAC CAE SING Y N 3 JZ5 CAD SAG SING Y N 4 JZ5 CAE CAI DOUB Y N 5 JZ5 NAF CAH DOUB N N 6 JZ5 SAG CAI SING Y N 7 JZ5 CAH CAI SING N N 8 JZ5 OAB HOAB SING N N 9 JZ5 CAC HAC SING N Z 10 JZ5 CAD HAD SING N N 11 JZ5 CAE HAE SING N N 12 JZ5 CAH HAH SING N N 13 # # 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 JZ5 SMILES_CANONICAL CACTVS 3.352 O\N=C/c1sccc1 JZ5 SMILES CACTVS 3.352 ON=Cc1sccc1 JZ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)/C=N\O" JZ5 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)C=NO" JZ5 InChI InChI 1.03 "InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H/b6-4-" JZ5 InChIKey InChI 1.03 GASLBPLHYRZLLT-XQRVVYSFSA-N # _pdbx_chem_comp_identifier.comp_id JZ5 _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 "(NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JZ5 "Create component" 2009-06-16 RCSB JZ5 "Modify aromatic_flag" 2011-06-04 RCSB JZ5 "Modify descriptor" 2011-06-04 RCSB JZ5 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JZ5 _pdbx_chem_comp_synonyms.name "(Z)-thiophene-2-carboxaldoxime" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##