data_AJV
# 
_chem_comp.id                                    AJV 
_chem_comp.name                                  "7-fluoro-3-(hydroxyamino)-2H-indol-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 F 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                        180.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AJV 
_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        5WC5 
_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 
AJV C4 C1 C 0 1 N N N -1.269 -37.036 17.746 0.172  -0.518 0.001  C4 AJV 1  
AJV C5 C2 C 0 1 N N N -2.482 -36.645 18.295 -0.246 -1.854 0.000  C5 AJV 2  
AJV C6 C3 C 0 1 N N N 0.833  -37.392 16.777 1.166  1.576  0.000  C6 AJV 3  
AJV N1 N1 N 0 1 N N N 0.127  -34.985 17.115 2.641  -0.501 -0.000 N1 AJV 4  
AJV C7 C4 C 0 1 N N N -0.089 -36.332 17.211 1.448  0.099  0.000  C7 AJV 5  
AJV N  N2 N 0 1 N N N 0.316  -38.616 17.004 -0.144 1.733  -0.004 N  AJV 6  
AJV C  C5 C 0 1 N N N -3.386 -37.612 18.725 -1.596 -2.150 0.000  C  AJV 7  
AJV O  O1 O 0 1 N N N 1.989  -37.180 16.246 1.997  2.467  0.003  O  AJV 8  
AJV C1 C6 C 0 1 N N N -3.122 -38.978 18.593 -2.535 -1.131 0.001  C1 AJV 9  
AJV C2 C7 C 0 1 N N N -1.926 -39.447 18.041 -2.140 0.200  0.001  C2 AJV 10 
AJV C3 C8 C 0 1 N N N -0.913 -38.472 17.578 -0.785 0.528  -0.005 C3 AJV 11 
AJV F  F1 F 0 1 N N N -1.670 -40.763 17.917 -3.070 1.180  0.002  F  AJV 12 
AJV O1 O2 O 0 1 N N N 1.320  -34.499 16.568 2.722  -1.915 0.000  O1 AJV 13 
AJV H1 H1 H 0 1 N N N -2.723 -35.596 18.388 0.483  -2.651 -0.001 H1 AJV 14 
AJV H3 H3 H 0 1 N N N -4.317 -37.298 19.173 -1.921 -3.180 -0.001 H3 AJV 15 
AJV H4 H4 H 0 1 N N N -3.862 -39.691 18.926 -3.587 -1.375 0.000  H4 AJV 16 
AJV H5 H5 H 0 1 N N N 1.871  -35.229 16.310 3.627  -2.257 0.000  H5 AJV 17 
AJV H6 H6 H 0 1 N N N 0.065  -34.617 18.043 3.452  0.032  -0.001 H6 AJV 18 
# 
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 
AJV O  C6 DOUB N N 1  
AJV O1 N1 SING N N 2  
AJV C6 N  SING N N 3  
AJV C6 C7 SING N N 4  
AJV N  C3 DOUB N N 5  
AJV N1 C7 SING N N 6  
AJV C7 C4 DOUB N N 7  
AJV C3 C4 SING N N 8  
AJV C3 C2 SING N N 9  
AJV C4 C5 SING N N 10 
AJV F  C2 SING N N 11 
AJV C2 C1 DOUB N N 12 
AJV C5 C  DOUB N N 13 
AJV C1 C  SING N N 14 
AJV C5 H1 SING N N 15 
AJV C  H3 SING N N 16 
AJV C1 H4 SING N N 17 
AJV O1 H5 SING N N 18 
AJV N1 H6 SING N N 19 
# 
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 
AJV SMILES           ACDLabs              12.01 "C=21C=CC=C(C1=NC(C=2NO)=O)F"                                                 
AJV InChI            InChI                1.03  "InChI=1S/C8H5FN2O2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11-13/h1-3,13H,(H,10,11,12)" 
AJV InChIKey         InChI                1.03  NTVMSTRPGVBVRX-UHFFFAOYSA-N                                                   
AJV SMILES_CANONICAL CACTVS               3.385 "ONC1=C2C=CC=C(F)C2=NC1=O"                                                    
AJV SMILES           CACTVS               3.385 "ONC1=C2C=CC=C(F)C2=NC1=O"                                                    
AJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CC2=C(C(=O)N=C2C(=C1)F)NO"                                                
AJV SMILES           "OpenEye OEToolkits" 2.0.6 "C1=CC2=C(C(=O)N=C2C(=C1)F)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 
AJV "SYSTEMATIC NAME" ACDLabs              12.01 "7-fluoro-3-(hydroxyamino)-2H-indol-2-one" 
AJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-fluoranyl-3-(oxidanylamino)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 
AJV "Create component" 2017-07-19 RCSB 
AJV "Initial release"  2017-12-20 RCSB 
#