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 2018-11-16 _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 # 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 KAT CAG C1 C 0 1 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 14.963 -20.405 211.087 -0.204 1.913 0.761 CAH KAT 2 KAT NAL N1 N 0 1 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 16.485 -18.502 211.548 -2.378 1.028 0.048 CAM KAT 4 KAT OAN O1 O 0 1 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 15.527 -19.835 213.363 -0.722 -0.552 0.932 CAI KAT 6 KAT CAJ C5 C 0 1 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 13.244 -20.703 212.822 1.577 0.237 0.631 NAK KAT 8 KAT CAF C6 C 0 1 Y 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 11.733 -21.548 214.535 3.474 -1.254 0.569 CAA KAT 10 KAT CAB C8 C 0 1 Y 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 9.371 -21.900 214.146 5.421 -0.662 -0.693 CAC KAT 12 KAT CAD C10 C 0 1 Y 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 10.817 -21.058 212.397 3.542 0.822 -0.642 CAE KAT 14 KAT H1 H1 H 0 1 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 12.888 -20.983 210.757 1.877 2.297 0.343 H2 KAT 16 KAT H3 H3 H 0 1 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 15.124 -20.113 210.039 -0.596 2.818 0.296 H4 KAT 18 KAT H6 H6 H 0 1 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 16.052 -19.078 213.965 -1.456 -1.277 0.579 H7 KAT 20 KAT H8 H8 H 0 1 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 13.894 -20.162 214.759 0.513 -0.864 -0.808 H9 KAT 22 KAT H10 H10 H 0 1 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 10.342 -22.298 216.009 5.221 -2.474 0.425 H11 KAT 24 KAT H12 H12 H 0 1 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 8.696 -21.423 212.169 5.347 1.214 -1.716 H13 KAT 26 KAT H14 H14 H 0 1 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 ? ? ? -3.219 -0.005 -0.157 N1 KAT 28 KAT C2 C12 C 0 1 Y N N ? ? ? -4.435 0.040 -0.778 C2 KAT 29 KAT C1 C13 C 0 1 Y N N ? ? ? -4.927 -1.216 -0.760 C1 KAT 30 KAT N3 N4 N 0 1 Y N N ? ? ? -4.051 -2.018 -0.150 N3 KAT 31 KAT N2 N5 N 0 1 Y N N ? ? ? -3.019 -1.342 0.219 N2 KAT 32 KAT H5 H5 H 0 1 N N N ? ? ? -4.911 0.912 -1.201 H5 KAT 33 KAT H15 H15 H 0 1 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 #