data_TKI
# 
_chem_comp.id                                    TKI 
_chem_comp.name                                  "2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(N-methyl-N-(4,6-divinyl-1,3,5-triazin-2-yl)amino)acetic acid (precursor)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-06 
_chem_comp.pdbx_modified_date                    2023-11-24 
_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                        224.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TKI 
_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        8C3J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
TKI O18 O1  O 0 1 N N N N N N 12.633 13.744 -4.558  -4.259 -0.754 0.684  O18 TKI 1  
TKI O17 O2  O 0 1 N N N N N N 11.520 15.291 -5.731  -2.713 0.667  1.372  O17 TKI 2  
TKI C1  C1  C 0 1 Y N N N N N 13.783 15.957 -8.347  -0.095 0.387  -0.492 C1  TKI 3  
TKI C10 C2  C 0 1 N N N N N N 15.422 18.577 -10.236 3.346  1.625  -0.094 C10 TKI 4  
TKI C11 C3  C 0 1 N N N N N N 15.875 18.273 -11.642 3.481  2.242  1.300  C11 TKI 5  
TKI C14 C4  C 0 1 N N N N N N 15.392 15.215 -6.610  -1.483 2.299  -1.191 C14 TKI 6  
TKI C15 C5  C 0 1 N N N N N N 13.208 14.059 -6.864  -2.497 -0.005 -0.876 C15 TKI 7  
TKI C16 C6  C 0 1 N N N N N N 12.394 14.386 -5.611  -3.164 -0.006 0.476  C16 TKI 8  
TKI C3  C7  C 0 1 Y N N N N N 14.371 17.626 -9.748  2.146  0.713  -0.125 C3  TKI 9  
TKI C5  C8  C 0 1 Y N N N N N 12.376 16.633 -9.984  1.228  -1.369 0.165  C5  TKI 10 
TKI C7  C9  C 0 1 N N N N N N 11.154 16.390 -10.816 1.385  -2.823 0.527  C7  TKI 11 
TKI C8  C10 C 0 1 N N N N N N 11.478 15.822 -12.169 1.706  -3.630 -0.733 C8  TKI 12 
TKI N13 N1  N 0 1 N N N N N N 14.108 15.117 -7.308  -1.333 0.883  -0.846 N13 TKI 13 
TKI N2  N2  N 0 1 Y N N N N N 14.716 16.868 -8.702  0.963  1.192  -0.464 N2  TKI 14 
TKI N4  N3  N 0 1 Y N N N N N 13.215 17.579 -10.423 2.280  -0.566 0.186  N4  TKI 15 
TKI N6  N4  N 0 1 Y N N N N N 12.578 15.806 -8.949  0.042  -0.897 -0.173 N6  TKI 16 
TKI H1  H1  H 0 1 N N N N N N 12.055 14.044 -3.866  -4.651 -0.722 1.567  H1  TKI 17 
TKI H2  H2  H 0 1 N N N N N N 16.291 18.515 -9.565  3.220  2.417  -0.831 H2  TKI 18 
TKI H3  H3  H 0 1 N N N N N N 15.012 19.597 -10.211 4.244  1.052  -0.326 H3  TKI 19 
TKI H4  H4  H 0 1 N N N N N N 16.643 19.000 -11.946 4.348  2.901  1.323  H4  TKI 20 
TKI H5  H5  H 0 1 N N N N N N 16.296 17.257 -11.680 2.583  2.815  1.532  H5  TKI 21 
TKI H6  H6  H 0 1 N N N N N N 15.016 18.340 -12.326 3.607  1.449  2.038  H6  TKI 22 
TKI H7  H7  H 0 1 N N N N N N 15.439 14.452 -5.819  -1.327 2.430  -2.262 H7  TKI 23 
TKI H8  H8  H 0 1 N N N N N N 16.212 15.053 -7.326  -2.486 2.634  -0.927 H8  TKI 24 
TKI H9  H9  H 0 1 N N N N N N 15.490 16.214 -6.161  -0.748 2.887  -0.642 H9  TKI 25 
TKI H10 H10 H 0 1 N N N N N N 12.504 13.844 -7.682  -2.176 -1.017 -1.123 H10 TKI 26 
TKI H11 H11 H 0 1 N N N N N N 13.811 13.163 -6.655  -3.203 0.346  -1.629 H11 TKI 27 
TKI H12 H12 H 0 1 N N N N N N 10.625 17.345 -10.952 2.196  -2.934 1.246  H12 TKI 28 
TKI H13 H13 H 0 1 N N N N N N 10.501 15.682 -10.284 0.457  -3.190 0.966  H13 TKI 29 
TKI H14 H14 H 0 1 N N N N N N 10.547 15.665 -12.734 0.895  -3.520 -1.452 H14 TKI 30 
TKI H15 H15 H 0 1 N N N N N N 12.124 16.524 -12.716 2.634  -3.263 -1.173 H15 TKI 31 
TKI H16 H16 H 0 1 N N N N N N 12.000 14.861 -12.048 1.820  -4.682 -0.472 H16 TKI 32 
# 
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 
TKI C8  C7  SING N N 1  
TKI C11 C10 SING N N 2  
TKI C7  C5  SING N N 3  
TKI N4  C5  DOUB Y N 4  
TKI N4  C3  SING Y N 5  
TKI C10 C3  SING N N 6  
TKI C5  N6  SING Y N 7  
TKI C3  N2  DOUB Y N 8  
TKI N6  C1  DOUB Y N 9  
TKI N2  C1  SING Y N 10 
TKI C1  N13 SING N N 11 
TKI N13 C15 SING N N 12 
TKI N13 C14 SING N N 13 
TKI C15 C16 SING N N 14 
TKI O17 C16 DOUB N N 15 
TKI C16 O18 SING N N 16 
TKI O18 H1  SING N N 17 
TKI C10 H2  SING N N 18 
TKI C10 H3  SING N N 19 
TKI C11 H4  SING N N 20 
TKI C11 H5  SING N N 21 
TKI C11 H6  SING N N 22 
TKI C14 H7  SING N N 23 
TKI C14 H8  SING N N 24 
TKI C14 H9  SING N N 25 
TKI C15 H10 SING N N 26 
TKI C15 H11 SING N N 27 
TKI C7  H12 SING N N 28 
TKI C7  H13 SING N N 29 
TKI C8  H14 SING N N 30 
TKI C8  H15 SING N N 31 
TKI C8  H16 SING N N 32 
# 
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 
TKI InChI            InChI                1.06  "InChI=1S/C10H16N4O2/c1-4-7-11-8(5-2)13-10(12-7)14(3)6-9(15)16/h4-6H2,1-3H3,(H,15,16)" 
TKI InChIKey         InChI                1.06  DXBUHNIKXJEPIB-UHFFFAOYSA-N                                                            
TKI SMILES_CANONICAL CACTVS               3.385 "CCc1nc(CC)nc(n1)N(C)CC(O)=O"                                                          
TKI SMILES           CACTVS               3.385 "CCc1nc(CC)nc(n1)N(C)CC(O)=O"                                                          
TKI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1nc(nc(n1)N(C)CC(=O)O)CC"                                                          
TKI SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1nc(nc(n1)N(C)CC(=O)O)CC"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           TKI 
_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        "2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      TKI 
_pdbx_chem_comp_synonyms.name         "2-(N-methyl-N-(4,6-divinyl-1,3,5-triazin-2-yl)amino)acetic acid (precursor)" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "C=CC1=NC(=NC(=N1)C=C)N(C)CC(=O)O" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TKI "Create component" 2023-01-06 PDBE 
TKI "Initial release"  2023-11-29 RCSB 
# 
