data_NYQ
# 
_chem_comp.id                                    NYQ 
_chem_comp.name                                  5-bromanyl-1,3-dihydroindol-2-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 Br N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-01-10 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        212.043 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NYQ 
_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        6TVN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
NYQ C1 C1  C  0 1 Y N N N N N 75.870 15.046 107.057 0.062  -0.827 0.000  C1 NYQ 1  
NYQ C2 C2  C  0 1 Y N N N N N 74.504 15.150 107.278 -1.278 -0.513 0.000  C2 NYQ 2  
NYQ C3 C3  C  0 1 Y N N N N N 74.011 16.141 108.119 -1.698 0.812  0.000  C3 NYQ 3  
NYQ C4 C4  C  0 1 N N N N N N 72.147 15.115 107.305 -3.657 -0.344 -0.000 C4 NYQ 4  
NYQ C5 C5  C  0 1 N N N N N N 73.338 14.428 106.675 -2.531 -1.357 0.000  C5 NYQ 5  
NYQ C6 C6  C  0 1 Y N N N N N 74.859 17.035 108.765 -0.740 1.823  0.000  C6 NYQ 6  
NYQ C7 C7  C  0 1 Y N N N N N 76.222 16.948 108.521 0.603  1.506  0.001  C7 NYQ 7  
NYQ O  O1  O  0 1 N N N N N N 70.965 14.818 107.161 -4.845 -0.588 -0.000 O  NYQ 8  
NYQ N  N1  N  0 1 N N N N N N 72.617 16.098 108.115 -3.092 0.875  -0.001 N  NYQ 9  
NYQ C  C8  C  0 1 Y N N N N N 76.704 15.966 107.662 1.009  0.184  -0.000 C  NYQ 10 
NYQ BR BR1 BR 0 0 N N N N N N 78.558 15.926 107.254 2.851  -0.242 -0.000 BR NYQ 11 
NYQ H1 H1  H  0 1 N N N N N N 76.271 14.265 106.428 0.375  -1.861 0.005  H1 NYQ 12 
NYQ H2 H2  H  0 1 N N N N N N 73.326 14.541 105.581 -2.575 -1.976 -0.896 H2 NYQ 13 
NYQ H3 H3  H  0 1 N N N N N N 73.359 13.359 106.933 -2.575 -1.976 0.896  H3 NYQ 14 
NYQ H4 H4  H  0 1 N N N N N N 74.465 17.780 109.441 -1.049 2.858  -0.001 H4 NYQ 15 
NYQ H5 H5  H  0 1 N N N N N N 76.904 17.638 108.995 1.341  2.295  0.001  H5 NYQ 16 
NYQ H6 H6  H  0 1 N N N N N N 72.035 16.716 108.644 -3.596 1.704  -0.001 H6 NYQ 17 
# 
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 
NYQ C5 C2 SING N N 1  
NYQ C5 C4 SING N N 2  
NYQ C1 C2 DOUB Y N 3  
NYQ C1 C  SING Y N 4  
NYQ O  C4 DOUB N N 5  
NYQ BR C  SING N N 6  
NYQ C2 C3 SING Y N 7  
NYQ C4 N  SING N N 8  
NYQ C  C7 DOUB Y N 9  
NYQ N  C3 SING N N 10 
NYQ C3 C6 DOUB Y N 11 
NYQ C7 C6 SING Y N 12 
NYQ C1 H1 SING N N 13 
NYQ C5 H2 SING N N 14 
NYQ C5 H3 SING N N 15 
NYQ C6 H4 SING N N 16 
NYQ C7 H5 SING N N 17 
NYQ N  H6 SING N N 18 
# 
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 
NYQ InChI            InChI                1.03  "InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)" 
NYQ InChIKey         InChI                1.03  VIMNAEVMZXIKFL-UHFFFAOYSA-N                                          
NYQ SMILES_CANONICAL CACTVS               3.385 "Brc1ccc2NC(=O)Cc2c1"                                                
NYQ SMILES           CACTVS               3.385 "Brc1ccc2NC(=O)Cc2c1"                                                
NYQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)CC(=O)N2"                                              
NYQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)CC(=O)N2"                                              
# 
_pdbx_chem_comp_identifier.comp_id           NYQ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        5-bromanyl-1,3-dihydroindol-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 
NYQ "Create component" 2020-01-10 PDBE 
NYQ "Initial release"  2020-11-25 RCSB 
NYQ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            NYQ 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C5 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
