data_KFY # _chem_comp.id KFY _chem_comp.name "9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-03 _chem_comp.pdbx_modified_date 2019-06-28 _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 369.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFY _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 6N8X _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 KFY C4 C1 C 0 1 Y N N 0.764 10.280 221.187 -2.793 0.345 -0.499 C4 KFY 1 KFY C5 C2 C 0 1 Y N N -0.052 10.990 220.370 -2.550 1.629 0.017 C5 KFY 2 KFY C6 C3 C 0 1 Y N N -1.367 11.115 220.712 -3.362 2.687 -0.425 C6 KFY 3 KFY C8 C4 C 0 1 Y N N 1.942 10.964 219.541 -1.112 0.284 0.927 C8 KFY 4 KFY N1 N1 N 0 1 Y N N -1.809 10.584 221.851 -4.320 2.423 -1.308 N1 KFY 5 KFY N3 N2 N 0 1 Y N N 0.352 9.717 222.334 -3.775 0.178 -1.380 N3 KFY 6 KFY CAA C5 C 0 1 N N N 4.929 6.645 219.263 -4.338 -4.282 1.424 CAA KFY 7 KFY CAF C6 C 0 1 N N N 4.715 7.984 219.976 -3.479 -3.536 0.436 CAF KFY 8 KFY CAG C7 C 0 1 N N N 3.333 8.226 220.557 -2.593 -2.670 0.862 CAG KFY 9 KFY CAK C8 C 0 1 N N N 3.153 9.575 221.282 -1.734 -1.923 -0.126 CAK KFY 10 KFY N9 N3 N 0 1 Y N N 1.988 10.262 220.664 -1.874 -0.482 0.095 N9 KFY 11 KFY C2 C9 C 0 1 Y N N -0.973 9.877 222.694 -4.511 1.199 -1.765 C2 KFY 12 KFY N6 N4 N 0 1 N N N -2.224 11.787 219.929 -3.170 3.973 0.049 N6 KFY 13 KFY N7 N5 N 0 1 Y N N 0.703 11.415 219.331 -1.511 1.522 0.880 N7 KFY 14 KFY CAL C10 C 0 1 N N N 3.140 11.189 218.607 0.020 -0.228 1.779 CAL KFY 15 KFY CAS C11 C 0 1 Y N N 4.282 11.808 219.231 1.308 -0.153 1.001 CAS KFY 16 KFY CAJ C12 C 0 1 Y N N 5.551 11.285 218.971 1.708 -1.223 0.223 CAJ KFY 17 KFY CAI C13 C 0 1 Y N N 4.156 12.928 220.073 2.085 0.989 1.062 CAI KFY 18 KFY CAU C14 C 0 1 Y N N 5.300 13.507 220.640 3.270 1.064 0.347 CAU KFY 19 KFY OAP O1 O 0 1 N N N 5.260 14.585 221.479 4.033 2.188 0.408 OAP KFY 20 KFY CAB C15 C 0 1 N N N 4.047 15.326 221.441 3.553 3.254 1.229 CAB KFY 21 KFY CAX C16 C 0 1 Y N N 6.552 12.972 220.362 3.678 -0.013 -0.432 CAX KFY 22 KFY OAR O2 O 0 1 N N N 7.714 13.481 220.915 4.841 0.056 -1.135 OAR KFY 23 KFY CAD C17 C 0 1 N N N 7.978 14.844 220.579 6.026 -0.394 -0.474 CAD KFY 24 KFY CAV C18 C 0 1 Y N N 6.680 11.868 219.543 2.892 -1.158 -0.495 CAV KFY 25 KFY OAQ O3 O 0 1 N N N 7.962 11.427 219.342 3.285 -2.212 -1.259 OAQ KFY 26 KFY CAC C19 C 0 1 N N N 8.076 10.355 218.386 2.428 -3.355 -1.276 CAC KFY 27 KFY H1 H1 H 0 1 N N N 5.962 6.589 218.889 -4.924 -3.571 2.006 H1 KFY 28 KFY H2 H2 H 0 1 N N N 4.750 5.821 219.969 -5.009 -4.953 0.888 H2 KFY 29 KFY H3 H3 H 0 1 N N N 4.228 6.563 218.419 -3.702 -4.863 2.093 H3 KFY 30 KFY H4 H4 H 0 1 N N N 5.504 8.716 220.061 -3.593 -3.716 -0.623 H4 KFY 31 KFY H5 H5 H 0 1 N N N 2.534 7.505 220.469 -2.478 -2.490 1.921 H5 KFY 32 KFY H6 H6 H 0 1 N N N 2.964 9.404 222.352 -0.692 -2.212 0.008 H6 KFY 33 KFY H7 H7 H 0 1 N N N 4.058 10.189 221.163 -2.051 -2.168 -1.140 H7 KFY 34 KFY H8 H8 H 0 1 N N N -1.347 9.458 223.616 -5.301 1.029 -2.482 H8 KFY 35 KFY H9 H9 H 0 1 N N N -3.131 11.787 220.350 -2.468 4.152 0.693 H9 KFY 36 KFY H10 H10 H 0 1 N N N -1.907 12.729 219.820 -3.738 4.695 -0.264 H10 KFY 37 KFY H11 H11 H 0 1 N N N 2.812 11.833 217.778 0.102 0.382 2.678 H11 KFY 38 KFY H12 H12 H 0 1 N N N 3.454 10.212 218.211 -0.175 -1.263 2.059 H12 KFY 39 KFY H13 H13 H 0 1 N N N 5.657 10.426 218.325 1.097 -2.112 0.175 H13 KFY 40 KFY H14 H14 H 0 1 N N N 3.180 13.341 220.282 1.767 1.826 1.668 H14 KFY 41 KFY H15 H15 H 0 1 N N N 4.109 16.169 222.145 4.254 4.088 1.188 H15 KFY 42 KFY H16 H16 H 0 1 N N N 3.884 15.710 220.423 2.578 3.581 0.866 H16 KFY 43 KFY H17 H17 H 0 1 N N N 3.209 14.672 221.725 3.460 2.907 2.258 H17 KFY 44 KFY H18 H18 H 0 1 N N N 8.915 15.165 221.058 6.190 0.203 0.423 H18 KFY 45 KFY H19 H19 H 0 1 N N N 8.072 14.941 219.487 5.912 -1.442 -0.197 H19 KFY 46 KFY H20 H20 H 0 1 N N N 7.150 15.476 220.933 6.879 -0.285 -1.144 H20 KFY 47 KFY H21 H21 H 0 1 N N N 9.132 10.063 218.285 2.326 -3.749 -0.265 H21 KFY 48 KFY H22 H22 H 0 1 N N N 7.489 9.492 218.732 1.446 -3.068 -1.655 H22 KFY 49 KFY H23 H23 H 0 1 N N N 7.694 10.691 217.411 2.857 -4.121 -1.923 H23 KFY 50 # # 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 KFY CAC OAQ SING N N 1 KFY CAL CAS SING N N 2 KFY CAL C8 SING N N 3 KFY CAJ CAS DOUB Y N 4 KFY CAJ CAV SING Y N 5 KFY CAS CAI SING Y N 6 KFY CAA CAF SING N N 7 KFY N7 C8 DOUB Y N 8 KFY N7 C5 SING Y N 9 KFY OAQ CAV SING N N 10 KFY C8 N9 SING Y N 11 KFY CAV CAX DOUB Y N 12 KFY N6 C6 SING N N 13 KFY CAF CAG DOUB N E 14 KFY CAI CAU DOUB Y N 15 KFY CAX CAU SING Y N 16 KFY CAX OAR SING N N 17 KFY C5 C6 DOUB Y N 18 KFY C5 C4 SING Y N 19 KFY CAG CAK SING N N 20 KFY CAD OAR SING N N 21 KFY CAU OAP SING N N 22 KFY N9 C4 SING Y N 23 KFY N9 CAK SING N N 24 KFY C6 N1 SING Y N 25 KFY C4 N3 DOUB Y N 26 KFY CAB OAP SING N N 27 KFY N1 C2 DOUB Y N 28 KFY N3 C2 SING Y N 29 KFY CAA H1 SING N N 30 KFY CAA H2 SING N N 31 KFY CAA H3 SING N N 32 KFY CAF H4 SING N N 33 KFY CAG H5 SING N N 34 KFY CAK H6 SING N N 35 KFY CAK H7 SING N N 36 KFY C2 H8 SING N N 37 KFY N6 H9 SING N N 38 KFY N6 H10 SING N N 39 KFY CAL H11 SING N N 40 KFY CAL H12 SING N N 41 KFY CAJ H13 SING N N 42 KFY CAI H14 SING N N 43 KFY CAB H15 SING N N 44 KFY CAB H16 SING N N 45 KFY CAB H17 SING N N 46 KFY CAD H18 SING N N 47 KFY CAD H19 SING N N 48 KFY CAD H20 SING N N 49 KFY CAC H21 SING N N 50 KFY CAC H22 SING N N 51 KFY CAC H23 SING N N 52 # # 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 KFY SMILES ACDLabs 12.01 "c12ncnc(c1nc(n2C\C=C\C)Cc3cc(OC)c(OC)c(c3)OC)N" KFY InChI InChI 1.03 "InChI=1S/C19H23N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h5-6,8-9,11H,7,10H2,1-4H3,(H2,20,21,22)/b6-5+" KFY InChIKey InChI 1.03 ZAFMHPQRCYVTLV-AATRIKPKSA-N KFY SMILES_CANONICAL CACTVS 3.385 "COc1cc(Cc2nc3c(N)ncnc3n2C/C=C/C)cc(OC)c1OC" KFY SMILES CACTVS 3.385 "COc1cc(Cc2nc3c(N)ncnc3n2CC=CC)cc(OC)c1OC" KFY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C=C/Cn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC" KFY SMILES "OpenEye OEToolkits" 2.0.6 "CC=CCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC" # # 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 KFY "SYSTEMATIC NAME" ACDLabs 12.01 "9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine" KFY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "9-[(~{E})-but-2-enyl]-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-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 KFY "Create component" 2018-12-03 RCSB KFY "Initial release" 2019-07-03 RCSB ##