data_KAT
# 
_chem_comp.id                                    KAT 
_chem_comp.name                                  "(4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-04-20 
_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                        257.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KAT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5ZHS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
KAT CAG C1  C 0 1 N N N N N N 13.454 -20.309 211.417 1.131  1.537  0.110  CAG KAT 1  
KAT CAH C2  C 0 1 N N N N N N 14.963 -20.405 211.087 -0.204 1.913  0.761  CAH KAT 2  
KAT NAL N1  N 0 1 N N N N N N 15.717 -19.537 211.940 -1.151 0.805  0.560  NAL KAT 3  
KAT CAM C3  C 0 1 N N N N N N 16.485 -18.502 211.548 -2.378 1.028  0.048  CAM KAT 4  
KAT OAN O1  O 0 1 N N N N N N 16.680 -18.220 210.325 -2.725 2.158  -0.227 OAN KAT 5  
KAT CAI C4  C 0 1 N N N N N N 15.527 -19.835 213.363 -0.722 -0.552 0.932  CAI KAT 6  
KAT CAJ C5  C 0 1 N N N N N N 14.020 -19.818 213.722 0.634  -0.831 0.274  CAJ KAT 7  
KAT NAK N2  N 0 1 N N N N N N 13.244 -20.703 212.822 1.577  0.237  0.631  NAK KAT 8  
KAT CAF C6  C 0 1 Y N N N N N 11.919 -21.097 213.230 2.866  -0.064 0.187  CAF KAT 9  
KAT CAA C7  C 0 1 Y N N N N N 11.733 -21.548 214.535 3.474  -1.254 0.569  CAA KAT 10 
KAT CAB C8  C 0 1 Y N N N N N 10.463 -21.950 214.994 4.748  -1.549 0.128  CAB KAT 11 
KAT CAC C9  C 0 1 Y N N N N N 9.371  -21.900 214.146 5.421  -0.662 -0.693 CAC KAT 12 
KAT CAD C10 C 0 1 Y N N N N N 9.540  -21.459 212.842 4.819  0.523  -1.075 CAD KAT 13 
KAT CAE C11 C 0 1 Y N N N N N 10.817 -21.058 212.397 3.542  0.822  -0.642 CAE KAT 14 
KAT H1  H1  H 0 1 N N N N N N 13.109 -19.275 211.268 1.004  1.472  -0.970 H1  KAT 15 
KAT H2  H2  H 0 1 N N N N N N 12.888 -20.983 210.757 1.877  2.297  0.343  H2  KAT 16 
KAT H3  H3  H 0 1 N N N N N N 15.301 -21.441 211.235 -0.058 2.081  1.828  H3  KAT 17 
KAT H4  H4  H 0 1 N N N N N N 15.124 -20.113 210.039 -0.596 2.818  0.296  H4  KAT 18 
KAT H6  H6  H 0 1 N N N N N N 15.941 -20.830 213.583 -0.625 -0.621 2.015  H6  KAT 19 
KAT H7  H7  H 0 1 N N N N N N 16.052 -19.078 213.965 -1.456 -1.277 0.579  H7  KAT 20 
KAT H8  H8  H 0 1 N N N N N N 13.641 -18.790 213.628 1.019  -1.788 0.627  H8  KAT 21 
KAT H9  H9  H 0 1 N N N N N N 13.894 -20.162 214.759 0.513  -0.864 -0.808 H9  KAT 22 
KAT H10 H10 H 0 1 N N N N N N 12.578 -21.590 215.207 2.949  -1.947 1.210  H10 KAT 23 
KAT H11 H11 H 0 1 N N N N N N 10.342 -22.298 216.009 5.221  -2.474 0.425  H11 KAT 24 
KAT H12 H12 H 0 1 N N N N N N 8.395  -22.202 214.497 6.418  -0.895 -1.036 H12 KAT 25 
KAT H13 H13 H 0 1 N N N N N N 8.696  -21.423 212.169 5.347  1.214  -1.716 H13 KAT 26 
KAT H14 H14 H 0 1 N N N N N N 10.936 -20.712 211.381 3.073  1.748  -0.941 H14 KAT 27 
KAT N1  N3  N 0 1 Y N N N N N ?      ?       ?       -3.219 -0.005 -0.157 N1  KAT 28 
KAT C2  C12 C 0 1 Y N N N N N ?      ?       ?       -4.435 0.040  -0.778 C2  KAT 29 
KAT C1  C13 C 0 1 Y N N N N N ?      ?       ?       -4.927 -1.216 -0.760 C1  KAT 30 
KAT N3  N4  N 0 1 Y N N N N N ?      ?       ?       -4.051 -2.018 -0.150 N3  KAT 31 
KAT N2  N5  N 0 1 Y N N N N N ?      ?       ?       -3.019 -1.342 0.219  N2  KAT 32 
KAT H5  H5  H 0 1 N N N N N N ?      ?       ?       -4.911 0.912  -1.201 H5  KAT 33 
KAT H15 H15 H 0 1 N N N N N N ?      ?       ?       -5.877 -1.523 -1.173 H15 KAT 34 
# 
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 
KAT OAN CAM DOUB N N 1  
KAT CAH CAG SING N N 2  
KAT CAH NAL SING N N 3  
KAT CAG NAK SING N N 4  
KAT CAM NAL SING N N 5  
KAT NAL CAI SING N N 6  
KAT CAE CAD DOUB Y N 7  
KAT CAE CAF SING Y N 8  
KAT NAK CAF SING N N 9  
KAT NAK CAJ SING N N 10 
KAT CAD CAC SING Y N 11 
KAT CAF CAA DOUB Y N 12 
KAT CAI CAJ SING N N 13 
KAT CAC CAB DOUB Y N 14 
KAT CAA CAB SING Y N 15 
KAT CAG H1  SING N N 16 
KAT CAG H2  SING N N 17 
KAT CAH H3  SING N N 18 
KAT CAH H4  SING N N 19 
KAT CAI H6  SING N N 20 
KAT CAI H7  SING N N 21 
KAT CAJ H8  SING N N 22 
KAT CAJ H9  SING N N 23 
KAT CAA H10 SING N N 24 
KAT CAB H11 SING N N 25 
KAT CAC H12 SING N N 26 
KAT CAD H13 SING N N 27 
KAT CAE H14 SING N N 28 
KAT CAM N1  SING N N 29 
KAT N1  C2  SING Y N 30 
KAT C2  C1  DOUB Y N 31 
KAT C1  N3  SING Y N 32 
KAT N3  N2  DOUB Y N 33 
KAT N2  N1  SING Y N 34 
KAT C2  H5  SING N N 35 
KAT C1  H15 SING N N 36 
# 
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 
KAT SMILES           ACDLabs              12.01 "C1N(CCN(C1)C(n2ccnn2)=O)c3ccccc3"                                                          
KAT InChI            InChI                1.03  "InChI=1S/C13H15N5O/c19-13(18-7-6-14-15-18)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-7H,8-11H2" 
KAT InChIKey         InChI                1.03  ILKSIXGCKDCMDG-UHFFFAOYSA-N                                                                 
KAT SMILES_CANONICAL CACTVS               3.385 "O=C(N1CCN(CC1)c2ccccc2)n3ccnn3"                                                            
KAT SMILES           CACTVS               3.385 "O=C(N1CCN(CC1)c2ccccc2)n3ccnn3"                                                            
KAT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3"                                                          
KAT SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3"                                                          
# 
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 
KAT "SYSTEMATIC NAME" ACDLabs              12.01 "(4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone" 
KAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-phenylpiperazin-1-yl)-(1,2,3-triazol-1-yl)methanone"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KAT "Create component" 2018-04-20 PDBJ 
KAT "Initial release"  2018-11-21 RCSB 
KAT "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            KAT 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_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               CAM 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
