data_4Z3 # _chem_comp.id 4Z3 _chem_comp.name "(2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 Br N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-29 _chem_comp.pdbx_modified_date 2016-08-05 _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 243.057 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Z3 _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 5C9W _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 4Z3 C10 C1 C 0 1 Y N N 30.306 74.880 61.353 2.638 2.388 -0.175 C10 4Z3 1 4Z3 O01 O1 O 0 1 N N N 36.372 80.905 61.556 -5.397 -0.896 -0.062 O01 4Z3 2 4Z3 N02 N1 N 0 1 N N N 36.070 79.604 61.957 -4.270 -0.050 -0.203 N02 4Z3 3 4Z3 C03 C2 C 0 1 N N N 35.408 79.388 63.010 -3.110 -0.446 0.209 C03 4Z3 4 4Z3 C04 C3 C 0 1 N N N 34.078 78.617 62.936 -1.936 0.435 0.062 C04 4Z3 5 4Z3 O05 O2 O 0 1 N N N 33.336 78.648 63.857 -2.059 1.533 -0.446 O05 4Z3 6 4Z3 N06 N2 N 0 1 N N N 33.650 77.991 61.682 -0.726 0.023 0.491 N06 4Z3 7 4Z3 C07 C4 C 0 1 Y N N 32.563 76.999 61.612 0.403 0.817 0.268 C07 4Z3 8 4Z3 C08 C5 C 0 1 Y N N 31.527 77.093 60.478 0.298 2.201 0.300 C08 4Z3 9 4Z3 C09 C6 C 0 1 Y N N 30.403 76.048 60.344 1.416 2.983 0.084 C09 4Z3 10 4Z3 C11 C7 C 0 1 Y N N 31.347 74.774 62.496 2.744 1.010 -0.218 C11 4Z3 11 4Z3 C12 C8 C 0 1 Y N N 32.474 75.814 62.632 1.631 0.222 0.003 C12 4Z3 12 4Z3 BR13 BR1 BR 0 0 N N N 33.784 75.620 64.072 1.780 -1.662 -0.042 BR13 4Z3 13 4Z3 H1 H1 H 0 1 N N N 29.520 74.145 61.262 3.510 3.002 -0.347 H1 4Z3 14 4Z3 H2 H2 H 0 1 N N N 36.872 80.880 60.749 -6.220 -0.514 -0.399 H2 4Z3 15 4Z3 H4 H4 H 0 1 N N N 35.774 79.744 63.962 -3.001 -1.421 0.660 H4 4Z3 16 4Z3 H6 H6 H 0 1 N N N 34.117 78.249 60.836 -0.639 -0.824 0.956 H6 4Z3 17 4Z3 H7 H7 H 0 1 N N N 31.589 77.903 59.766 -0.657 2.667 0.498 H7 4Z3 18 4Z3 H8 H8 H 0 1 N N N 29.682 76.131 59.544 1.336 4.059 0.117 H8 4Z3 19 4Z3 H9 H9 H 0 1 N N N 31.281 73.962 63.205 3.699 0.549 -0.424 H9 4Z3 20 # 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 4Z3 C09 C08 DOUB Y N 1 4Z3 C09 C10 SING Y N 2 4Z3 C08 C07 SING Y N 3 4Z3 C10 C11 DOUB Y N 4 4Z3 O01 N02 SING N N 5 4Z3 C07 N06 SING N N 6 4Z3 C07 C12 DOUB Y N 7 4Z3 N06 C04 SING N N 8 4Z3 N02 C03 DOUB N E 9 4Z3 C11 C12 SING Y N 10 4Z3 C12 BR13 SING N N 11 4Z3 C04 C03 SING N N 12 4Z3 C04 O05 DOUB N N 13 4Z3 C10 H1 SING N N 14 4Z3 O01 H2 SING N N 15 4Z3 C03 H4 SING N N 16 4Z3 N06 H6 SING N N 17 4Z3 C08 H7 SING N N 18 4Z3 C09 H8 SING N N 19 4Z3 C11 H9 SING N N 20 # 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 4Z3 SMILES ACDLabs 12.01 "c1cc(c(NC([C@H]=NO)=O)cc1)Br" 4Z3 InChI InChI 1.03 "InChI=1S/C8H7BrN2O2/c9-6-3-1-2-4-7(6)11-8(12)5-10-13/h1-5,13H,(H,11,12)/b10-5+" 4Z3 InChIKey InChI 1.03 KRUQMJREXXFSBT-BJMVGYQFSA-N 4Z3 SMILES_CANONICAL CACTVS 3.385 "O\N=C\C(=O)Nc1ccccc1Br" 4Z3 SMILES CACTVS 3.385 "ON=CC(=O)Nc1ccccc1Br" 4Z3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)NC(=O)C=NO)Br" 4Z3 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)NC(=O)C=NO)Br" # 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 4Z3 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide" 4Z3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(2-bromophenyl)-2-hydroxyimino-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 4Z3 "Create component" 2015-06-29 RCSB 4Z3 "Initial release" 2016-08-10 RCSB #