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 
# 
