data_AJY # _chem_comp.id AJY _chem_comp.name "(3Z)-6-bromo-3-(hydroxyimino)-5-methyl-1,3-dihydro-2H-indol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 2017-07-19 _chem_comp.pdbx_modified_date 2017-12-15 _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 255.068 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJY _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 5WBX _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 AJY C4 C1 C 0 1 Y N N 1.087 -3.673 -17.856 1.277 0.442 0.005 C4 AJY 1 AJY C5 C2 C 0 1 Y N N 2.277 -3.383 -18.481 0.387 1.510 0.003 C5 AJY 2 AJY C6 C3 C 0 1 N N N -0.949 -3.689 -16.722 3.055 -1.099 -0.001 C6 AJY 3 AJY N1 N1 N 0 1 N N N 0.236 -1.450 -17.066 3.610 1.341 0.000 N1 AJY 4 AJY C7 C4 C 0 1 N N N 0.122 -2.801 -17.197 2.757 0.357 0.001 C7 AJY 5 AJY C8 C5 C 0 1 N N N 4.283 -4.227 -19.731 -1.942 2.423 -0.002 C8 AJY 6 AJY N N2 N 0 1 N N N -0.688 -4.971 -17.047 1.882 -1.756 0.002 N AJY 7 AJY C C6 C 0 1 Y N N 2.968 -4.437 -19.023 -0.972 1.269 0.001 C AJY 8 AJY O O1 O 0 1 N N N -1.982 -3.289 -16.074 4.160 -1.605 -0.004 O AJY 9 AJY C1 C7 C 0 1 Y N N 2.415 -5.809 -18.916 -1.446 -0.033 0.001 C1 AJY 10 AJY C2 C8 C 0 1 Y N N 1.211 -6.097 -18.273 -0.568 -1.100 0.003 C2 AJY 11 AJY C3 C9 C 0 1 Y N N 0.499 -5.041 -17.719 0.804 -0.876 0.005 C3 AJY 12 AJY O1 O2 O 0 1 N N N -0.757 -0.735 -16.406 5.000 1.074 -0.003 O1 AJY 13 AJY BR BR1 BR 0 0 N N N 3.475 -7.127 -19.719 -3.309 -0.353 -0.001 BR AJY 14 AJY H1 H1 H 0 1 N N N 2.651 -2.372 -18.542 0.758 2.525 0.003 H1 AJY 15 AJY H2 H2 H 0 1 N N N 4.099 -4.044 -20.800 -2.178 2.701 1.025 H2 AJY 16 AJY H3 H3 H 0 1 N N N 4.800 -3.360 -19.294 -1.493 3.273 -0.515 H3 AJY 17 AJY H4 H4 H 0 1 N N N 4.909 -5.124 -19.615 -2.856 2.128 -0.517 H4 AJY 18 AJY H5 H5 H 0 1 N N N -1.274 -5.752 -16.829 1.798 -2.722 0.000 H5 AJY 19 AJY H6 H6 H 0 1 N N N 0.844 -7.111 -18.208 -0.949 -2.111 0.003 H6 AJY 20 AJY H7 H7 H 0 1 N N N -1.433 -1.332 -16.109 5.553 1.867 -0.004 H7 AJY 21 # 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 AJY C8 C SING N N 1 AJY BR C1 SING N N 2 AJY C C1 SING Y N 3 AJY C C5 DOUB Y N 4 AJY C1 C2 DOUB Y N 5 AJY C5 C4 SING Y N 6 AJY C2 C3 SING Y N 7 AJY C4 C3 DOUB Y N 8 AJY C4 C7 SING N N 9 AJY C3 N SING N N 10 AJY C7 N1 DOUB N Z 11 AJY C7 C6 SING N N 12 AJY N1 O1 SING N N 13 AJY N C6 SING N N 14 AJY C6 O DOUB N N 15 AJY C5 H1 SING N N 16 AJY C8 H2 SING N N 17 AJY C8 H3 SING N N 18 AJY C8 H4 SING N N 19 AJY N H5 SING N N 20 AJY C2 H6 SING N N 21 AJY O1 H7 SING N N 22 # 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 AJY SMILES ACDLabs 12.01 "c/12c(NC(=O)C\1=N\O)cc(c(c2)C)Br" AJY InChI InChI 1.03 "InChI=1S/C9H7BrN2O2/c1-4-2-5-7(3-6(4)10)11-9(13)8(5)12-14/h2-3,14H,1H3,(H,11,12,13)" AJY InChIKey InChI 1.03 AGNBDYDENXJXFC-UHFFFAOYSA-N AJY SMILES_CANONICAL CACTVS 3.385 "Cc1cc\2c(NC(=O)C\2=N\O)cc1Br" AJY SMILES CACTVS 3.385 "Cc1cc2c(NC(=O)C2=NO)cc1Br" AJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc\2c(cc1Br)NC(=O)/C2=N\O" AJY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1Br)NC(=O)C2=NO" # 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 AJY "SYSTEMATIC NAME" ACDLabs 12.01 "(3Z)-6-bromo-3-(hydroxyimino)-5-methyl-1,3-dihydro-2H-indol-2-one" AJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{Z})-6-bromanyl-3-hydroxyimino-5-methyl-1~{H}-indol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AJY "Create component" 2017-07-19 RCSB AJY "Initial release" 2017-12-20 RCSB #