data_TKO
# 
_chem_comp.id                                    TKO 
_chem_comp.name                                  "(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 Br N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-27 
_chem_comp.pdbx_modified_date                    2022-08-05 
_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                        290.115 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TKO 
_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        8DU3 
_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 
TKO C02  C1  C  0 1 Y N N -19.327 7.614 18.208 -2.902 -1.981 0.037  C02  TKO 1  
TKO C04  C2  C  0 1 Y N N -20.097 5.352 18.453 -1.878 0.097  0.013  C04  TKO 2  
TKO C05  C3  C  0 1 Y N N -19.795 3.948 18.994 -1.960 1.566  0.005  C05  TKO 3  
TKO C06  C4  C  0 1 Y N N -20.603 2.914 19.428 -2.918 2.311  -0.617 C06  TKO 4  
TKO C07  C5  C  0 1 Y N N -19.768 1.817 19.829 -2.609 3.659  -0.364 C07  TKO 5  
TKO C08  C6  C  0 1 Y N N -18.494 2.244 19.617 -1.491 3.674  0.391  C08  TKO 6  
TKO C10  C7  C  0 1 Y N N -21.319 5.715 17.730 -0.585 -0.590 0.003  C10  TKO 7  
TKO C11  C8  C  0 1 Y N N -22.385 4.825 17.440 0.627  0.103  -0.014 C11  TKO 8  
TKO C12  C9  C  0 1 Y N N -23.497 5.255 16.759 1.800  -0.597 -0.023 C12  TKO 9  
TKO C14  C10 C  0 1 Y N N -23.639 6.584 16.313 1.801  -1.990 -0.015 C14  TKO 10 
TKO C15  C11 C  0 1 Y N N -22.620 7.479 16.578 0.634  -2.694 0.002  C15  TKO 11 
TKO C16  C12 C  0 1 Y N N -21.437 7.072 17.291 -0.588 -2.007 0.017  C16  TKO 12 
TKO N01  N1  N  0 1 N N N -18.268 8.531 18.481 -4.083 -2.703 0.054  N01  TKO 13 
TKO N03  N2  N  0 1 Y N N -19.150 6.266 18.677 -2.976 -0.656 0.030  N03  TKO 14 
TKO N17  N3  N  0 1 Y N N -20.429 8.017 17.536 -1.765 -2.648 0.034  N17  TKO 15 
TKO O09  O1  O  0 1 Y N N -18.467 3.526 19.113 -1.106 2.410  0.617  O09  TKO 16 
TKO BR13 BR1 BR 0 0 N N N -24.950 4.000 16.371 3.444  0.338  -0.046 BR13 TKO 17 
TKO H1   H1  H  0 1 N N N -21.682 2.929 19.460 -3.752 1.938  -1.193 H1   TKO 18 
TKO H2   H2  H  0 1 N N N -20.083 0.859 20.216 -3.163 4.519  -0.710 H2   TKO 19 
TKO H3   H3  H  0 1 N N N -17.614 1.652 19.819 -0.991 4.559  0.758  H3   TKO 20 
TKO H4   H4  H  0 1 N N N -22.321 3.795 17.759 0.638  1.183  -0.021 H4   TKO 21 
TKO H5   H5  H  0 1 N N N -24.523 6.896 15.777 2.742  -2.520 -0.027 H5   TKO 22 
TKO H6   H6  H  0 1 N N N -22.713 8.502 16.244 0.651  -3.774 0.008  H6   TKO 23 
TKO H7   H7  H  0 1 N N N -18.500 9.429 18.107 -4.935 -2.238 0.061  H7   TKO 24 
TKO H8   H8  H  0 1 N N N -18.138 8.605 19.470 -4.059 -3.672 0.060  H8   TKO 25 
# 
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 
TKO C14  C15 DOUB Y N 1  
TKO C14  C12 SING Y N 2  
TKO BR13 C12 SING N N 3  
TKO C15  C16 SING Y N 4  
TKO C12  C11 DOUB Y N 5  
TKO C16  N17 DOUB Y N 6  
TKO C16  C10 SING Y N 7  
TKO C11  C10 SING Y N 8  
TKO N17  C02 SING Y N 9  
TKO C10  C04 DOUB Y N 10 
TKO C02  N01 SING N N 11 
TKO C02  N03 DOUB Y N 12 
TKO C04  N03 SING Y N 13 
TKO C04  C05 SING N N 14 
TKO C05  O09 SING Y N 15 
TKO C05  C06 DOUB Y N 16 
TKO O09  C08 SING Y N 17 
TKO C06  C07 SING Y N 18 
TKO C08  C07 DOUB Y N 19 
TKO C06  H1  SING N N 20 
TKO C07  H2  SING N N 21 
TKO C08  H3  SING N N 22 
TKO C11  H4  SING N N 23 
TKO C14  H5  SING N N 24 
TKO C15  H6  SING N N 25 
TKO N01  H7  SING N N 26 
TKO N01  H8  SING N N 27 
# 
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 
TKO SMILES           ACDLabs              12.01 "Brc1cc2c(nc(N)nc2cc1)c1ccco1"                                                              
TKO InChI            InChI                1.06  "InChI=1S/C12H8BrN3O/c13-7-3-4-9-8(6-7)11(16-12(14)15-9)10-2-1-5-17-10/h1-6H,(H2,14,15,16)" 
TKO InChIKey         InChI                1.06  XDIROSBRBKJBMH-UHFFFAOYSA-N                                                                 
TKO SMILES_CANONICAL CACTVS               3.385 "Nc1nc2ccc(Br)cc2c(n1)c3occc3"                                                              
TKO SMILES           CACTVS               3.385 "Nc1nc2ccc(Br)cc2c(n1)c3occc3"                                                              
TKO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)c2c3cc(ccc3nc(n2)N)Br"                                                            
TKO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)c2c3cc(ccc3nc(n2)N)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 
TKO "SYSTEMATIC NAME" ACDLabs              12.01 "(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine" 
TKO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-bromanyl-4-(furan-2-yl)quinazolin-2-amine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TKO "Create component" 2022-07-27 RCSB 
TKO "Initial release"  2022-08-10 RCSB 
# 
