data_JYB # _chem_comp.id JYB _chem_comp.name 9-ethyl-8-ethynyl-purin-6-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 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 187.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JYB _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 6RC5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 JYB N12 N1 N 0 1 Y N N 22.082 12.498 12.058 -3.007 -0.360 0.022 N12 JYB 1 JYB C13 C1 C 0 1 Y N N 20.885 13.131 11.840 -2.261 0.736 0.112 C13 JYB 2 JYB C01 C2 C 0 1 N N N 14.890 11.770 13.176 3.674 1.885 -0.108 C01 JYB 3 JYB C02 C3 C 0 1 N N N 16.116 11.846 13.011 2.604 1.403 -0.102 C02 JYB 4 JYB C03 C4 C 0 1 Y N N 17.511 11.934 12.822 1.298 0.814 -0.095 C03 JYB 5 JYB C05 C5 C 0 1 Y N N 19.635 12.531 12.289 -0.864 0.606 0.011 C05 JYB 6 JYB C06 C6 C 0 1 Y N N 19.753 11.260 12.956 -0.329 -0.681 -0.181 C06 JYB 7 JYB C08 C7 C 0 1 N N N 17.894 9.741 13.954 2.020 -1.589 -0.437 C08 JYB 8 JYB C09 C8 C 0 1 N N N 17.512 8.557 13.076 2.452 -2.137 0.925 C09 JYB 9 JYB C11 C9 C 0 1 Y N N 22.051 11.290 12.705 -2.458 -1.548 -0.159 C11 JYB 10 JYB N04 N2 N 0 1 Y N N 18.257 12.907 12.232 0.172 1.472 0.055 N04 JYB 11 JYB N07 N3 N 0 1 Y N N 18.432 10.932 13.264 1.033 -0.525 -0.244 N07 JYB 12 JYB N10 N4 N 0 1 Y N N 20.971 10.621 13.174 -1.156 -1.718 -0.259 N10 JYB 13 JYB N14 N5 N 0 1 N N N 20.914 14.343 11.188 -2.846 1.976 0.301 N14 JYB 14 JYB H1 H1 H 0 1 N N N 13.841 11.705 13.317 4.631 2.317 -0.114 H1 JYB 15 JYB H2 H2 H 0 1 N N N 16.994 10.053 14.504 2.889 -1.189 -0.959 H2 JYB 16 JYB H3 H3 H 0 1 N N N 18.657 9.395 14.666 1.579 -2.392 -1.028 H3 JYB 17 JYB H4 H4 H 0 1 N N N 17.128 7.741 13.706 3.187 -2.929 0.781 H4 JYB 18 JYB H5 H5 H 0 1 N N N 16.734 8.866 12.362 2.893 -1.335 1.516 H5 JYB 19 JYB H6 H6 H 0 1 N N N 18.398 8.209 12.525 1.583 -2.538 1.447 H6 JYB 20 JYB H7 H7 H 0 1 N N N 23.007 10.812 12.860 -3.102 -2.413 -0.227 H7 JYB 21 JYB H8 H8 H 0 1 N N N 21.860 14.580 10.966 -3.810 2.052 0.368 H8 JYB 22 JYB H9 H9 H 0 1 N N N 20.379 14.281 10.345 -2.291 2.769 0.365 H9 JYB 23 # # 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 JYB N14 C13 SING N N 1 JYB C13 N12 DOUB Y N 2 JYB C13 C05 SING Y N 3 JYB N12 C11 SING Y N 4 JYB N04 C05 SING Y N 5 JYB N04 C03 DOUB Y N 6 JYB C05 C06 DOUB Y N 7 JYB C11 N10 DOUB Y N 8 JYB C03 C02 SING N N 9 JYB C03 N07 SING Y N 10 JYB C06 N10 SING Y N 11 JYB C06 N07 SING Y N 12 JYB C02 C01 TRIP N N 13 JYB C09 C08 SING N N 14 JYB N07 C08 SING N N 15 JYB C01 H1 SING N N 16 JYB C08 H2 SING N N 17 JYB C08 H3 SING N N 18 JYB C09 H4 SING N N 19 JYB C09 H5 SING N N 20 JYB C09 H6 SING N N 21 JYB C11 H7 SING N N 22 JYB N14 H8 SING N N 23 JYB N14 H9 SING N N 24 # # 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 JYB InChI InChI 1.03 "InChI=1S/C9H9N5/c1-3-6-13-7-8(10)11-5-12-9(7)14(6)4-2/h1,5H,4H2,2H3,(H2,10,11,12)" JYB InChIKey InChI 1.03 AZRUGQVPCIZUAB-UHFFFAOYSA-N JYB SMILES_CANONICAL CACTVS 3.385 "CCn1c(nc2c(N)ncnc12)C#C" JYB SMILES CACTVS 3.385 "CCn1c(nc2c(N)ncnc12)C#C" JYB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c(nc2c1ncnc2N)C#C" JYB SMILES "OpenEye OEToolkits" 2.0.7 "CCn1c(nc2c1ncnc2N)C#C" # _pdbx_chem_comp_identifier.comp_id JYB _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-ethynyl-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 JYB "Create component" 2019-04-11 EBI JYB "Initial release" 2020-02-19 RCSB ##