data_JY8 # _chem_comp.id JY8 _chem_comp.name 9-ethyl-8-methyl-purin-6-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2020-02-14 _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 177.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JY8 _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 6RC1 _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 JY8 C4 C1 C 0 1 Y N N 19.548 11.173 13.095 0.004 -0.582 0.184 C4 JY8 1 JY8 C5 C2 C 0 1 Y N N 19.530 12.450 12.460 -0.775 0.572 -0.002 C5 JY8 2 JY8 C2 C3 C 0 1 Y N N 21.791 11.046 12.886 -1.907 -1.857 0.140 C2 JY8 3 JY8 N1 N1 N 0 1 Y N N 21.934 12.257 12.265 -2.680 -0.802 -0.041 N1 JY8 4 JY8 C6 C4 C 0 1 Y N N 20.778 12.979 12.045 -2.167 0.422 -0.116 C6 JY8 5 JY8 C8 C5 C 0 1 Y N N 17.453 11.984 12.943 1.296 1.205 0.126 C8 JY8 6 JY8 C81 C6 C 0 1 N N N 15.980 12.006 13.110 2.519 2.084 0.148 C81 JY8 7 JY8 C91 C7 C 0 1 N N N 17.708 9.666 14.069 2.488 -0.997 0.442 C91 JY8 8 JY8 C92 C8 C 0 1 N N N 17.280 8.577 13.072 3.025 -1.429 -0.924 C92 JY8 9 JY8 N3 N2 N 0 1 Y N N 20.678 10.420 13.333 -0.598 -1.765 0.246 N3 JY8 10 JY8 N6 N3 N 0 1 N N N 20.915 14.185 11.427 -2.986 1.522 -0.300 N6 JY8 11 JY8 N7 N4 N 0 1 Y N N 18.212 12.944 12.373 0.075 1.628 -0.029 N7 JY8 12 JY8 N9 N5 N 0 1 Y N N 18.223 10.876 13.402 1.305 -0.152 0.257 N9 JY8 13 JY8 H1 H1 H 0 1 N N N 22.712 10.505 13.044 -2.365 -2.834 0.194 H1 JY8 14 JY8 H2 H2 H 0 1 N N N 15.577 12.941 12.693 2.903 2.199 -0.865 H2 JY8 15 JY8 H3 H3 H 0 1 N N N 15.538 11.148 12.581 2.256 3.063 0.550 H3 JY8 16 JY8 H4 H4 H 0 1 N N N 15.731 11.945 14.180 3.284 1.627 0.777 H4 JY8 17 JY8 H5 H5 H 0 1 N N N 16.838 9.945 14.681 2.217 -1.879 1.022 H5 JY8 18 JY8 H6 H6 H 0 1 N N N 18.497 9.259 14.718 3.256 -0.435 0.973 H6 JY8 19 JY8 H7 H7 H 0 1 N N N 16.906 7.701 13.623 2.257 -1.992 -1.454 H7 JY8 20 JY8 H8 H8 H 0 1 N N N 16.484 8.968 12.421 3.296 -0.547 -1.504 H8 JY8 21 JY8 H9 H9 H 0 1 N N N 18.144 8.282 12.458 3.905 -2.058 -0.785 H9 JY8 22 JY8 H10 H10 H 0 1 N N N 21.881 14.350 11.228 -3.946 1.405 -0.377 H10 JY8 23 JY8 H11 H11 H 0 1 N N N 20.394 14.183 10.573 -2.600 2.410 -0.353 H11 JY8 24 # # 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 JY8 N6 C6 SING N N 1 JY8 C6 N1 DOUB Y N 2 JY8 C6 C5 SING Y N 3 JY8 N1 C2 SING Y N 4 JY8 N7 C5 SING Y N 5 JY8 N7 C8 DOUB Y N 6 JY8 C5 C4 DOUB Y N 7 JY8 C2 N3 DOUB Y N 8 JY8 C8 C81 SING N N 9 JY8 C8 N9 SING Y N 10 JY8 C92 C91 SING N N 11 JY8 C4 N3 SING Y N 12 JY8 C4 N9 SING Y N 13 JY8 N9 C91 SING N N 14 JY8 C2 H1 SING N N 15 JY8 C81 H2 SING N N 16 JY8 C81 H3 SING N N 17 JY8 C81 H4 SING N N 18 JY8 C91 H5 SING N N 19 JY8 C91 H6 SING N N 20 JY8 C92 H7 SING N N 21 JY8 C92 H8 SING N N 22 JY8 C92 H9 SING N N 23 JY8 N6 H10 SING N N 24 JY8 N6 H11 SING N N 25 # # 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 JY8 InChI InChI 1.03 "InChI=1S/C8H11N5/c1-3-13-5(2)12-6-7(9)10-4-11-8(6)13/h4H,3H2,1-2H3,(H2,9,10,11)" JY8 InChIKey InChI 1.03 XTIWXGMLCTZPOO-UHFFFAOYSA-N JY8 SMILES_CANONICAL CACTVS 3.385 "CCn1c(C)nc2c(N)ncnc12" JY8 SMILES CACTVS 3.385 "CCn1c(C)nc2c(N)ncnc12" JY8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c(nc2c1ncnc2N)C" JY8 SMILES "OpenEye OEToolkits" 2.0.7 "CCn1c(nc2c1ncnc2N)C" # _pdbx_chem_comp_identifier.comp_id JY8 _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 9-ethyl-8-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 JY8 "Create component" 2019-04-11 RCSB JY8 "Initial release" 2020-02-19 RCSB ##