data_JY2 # _chem_comp.id JY2 _chem_comp.name 8-methyl-9-pent-4-ynyl-purin-6-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 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 215.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JY2 _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 6RC2 _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 JY2 C2 C1 C 0 1 Y N N 21.802 11.485 12.633 2.098 2.265 0.393 C2 JY2 1 JY2 C4 C2 C 0 1 Y N N 19.498 11.602 12.747 0.841 0.341 0.404 C4 JY2 2 JY2 C5 C3 C 0 1 Y N N 19.536 12.893 12.233 1.922 -0.356 -0.160 C5 JY2 3 JY2 C6 C4 C 0 1 Y N N 20.775 13.446 11.933 3.107 0.354 -0.419 C6 JY2 4 JY2 C8 C5 C 0 1 Y N N 17.490 12.365 12.574 0.305 -1.776 0.103 C8 JY2 5 JY2 N1 N1 N 0 1 Y N N 21.880 12.715 12.146 3.143 1.651 -0.133 N1 JY2 6 JY2 CAA C6 C 0 1 N N N 14.413 8.188 13.634 -5.488 1.035 -1.388 CAA JY2 7 JY2 CAB C7 C 0 1 N N N 15.966 12.424 12.655 -0.479 -3.063 0.089 CAB JY2 8 JY2 CAD C8 C 0 1 N N N 15.493 8.006 13.219 -4.757 0.728 -0.523 CAD JY2 9 JY2 CAF C9 C 0 1 N N N 16.838 7.784 12.673 -3.840 0.342 0.562 CAF JY2 10 JY2 CAG C10 C 0 1 N N N 17.472 9.115 12.269 -2.449 0.076 -0.016 CAG JY2 11 JY2 CAH C11 C 0 1 N N N 17.650 10.069 13.458 -1.496 -0.325 1.112 CAH JY2 12 JY2 N3 N2 N 0 1 Y N N 20.640 10.924 12.931 0.973 1.638 0.662 N3 JY2 13 JY2 N6 N3 N 0 1 N N N 20.866 14.681 11.443 4.207 -0.280 -0.970 N6 JY2 14 JY2 N7 N4 N 0 1 Y N N 18.282 13.343 12.139 1.529 -1.643 -0.318 N7 JY2 15 JY2 N9 N5 N 0 1 Y N N 18.216 11.319 12.933 -0.164 -0.580 0.559 N9 JY2 16 JY2 H1 H1 H 0 1 N N N 22.711 10.924 12.791 2.172 3.319 0.615 H1 JY2 17 JY2 H2 H2 H 0 1 N N N 13.436 8.353 14.010 -6.142 1.310 -2.163 H2 JY2 18 JY2 H3 H3 H 0 1 N N N 15.617 13.404 12.297 -1.016 -3.152 -0.855 H3 JY2 19 JY2 H4 H4 H 0 1 N N N 15.535 11.630 12.028 0.204 -3.906 0.199 H4 JY2 20 JY2 H5 H5 H 0 1 N N N 15.649 12.281 13.698 -1.192 -3.064 0.914 H5 JY2 21 JY2 H6 H6 H 0 1 N N N 16.768 7.132 11.790 -3.782 1.149 1.293 H6 JY2 22 JY2 H7 H7 H 0 1 N N N 17.465 7.300 13.437 -4.211 -0.561 1.047 H7 JY2 23 JY2 H8 H8 H 0 1 N N N 18.459 8.915 11.827 -2.507 -0.731 -0.746 H8 JY2 24 JY2 H9 H9 H 0 1 N N N 16.827 9.600 11.522 -2.078 0.979 -0.501 H9 JY2 25 JY2 H10 H10 H 0 1 N N N 16.677 10.266 13.932 -1.438 0.482 1.843 H10 JY2 26 JY2 H11 H11 H 0 1 N N N 18.335 9.627 14.197 -1.867 -1.228 1.597 H11 JY2 27 JY2 H12 H12 H 0 1 N N N 21.827 14.909 11.290 5.016 0.223 -1.151 H12 JY2 28 JY2 H13 H13 H 0 1 N N N 20.369 14.733 10.577 4.168 -1.227 -1.175 H13 JY2 29 # # 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 JY2 N6 C6 SING N N 1 JY2 C6 N1 DOUB Y N 2 JY2 C6 C5 SING Y N 3 JY2 N7 C5 SING Y N 4 JY2 N7 C8 DOUB Y N 5 JY2 N1 C2 SING Y N 6 JY2 C5 C4 DOUB Y N 7 JY2 CAG CAF SING N N 8 JY2 CAG CAH SING N N 9 JY2 C8 CAB SING N N 10 JY2 C8 N9 SING Y N 11 JY2 C2 N3 DOUB Y N 12 JY2 CAF CAD SING N N 13 JY2 C4 N3 SING Y N 14 JY2 C4 N9 SING Y N 15 JY2 N9 CAH SING N N 16 JY2 CAD CAA TRIP N N 17 JY2 C2 H1 SING N N 18 JY2 CAA H2 SING N N 19 JY2 CAB H3 SING N N 20 JY2 CAB H4 SING N N 21 JY2 CAB H5 SING N N 22 JY2 CAF H6 SING N N 23 JY2 CAF H7 SING N N 24 JY2 CAG H8 SING N N 25 JY2 CAG H9 SING N N 26 JY2 CAH H10 SING N N 27 JY2 CAH H11 SING N N 28 JY2 N6 H12 SING N N 29 JY2 N6 H13 SING N N 30 # # 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 JY2 InChI InChI 1.03 "InChI=1S/C11H13N5/c1-3-4-5-6-16-8(2)15-9-10(12)13-7-14-11(9)16/h1,7H,4-6H2,2H3,(H2,12,13,14)" JY2 InChIKey InChI 1.03 XNRGOKLMAXATIA-UHFFFAOYSA-N JY2 SMILES_CANONICAL CACTVS 3.385 "Cc1nc2c(N)ncnc2n1CCCC#C" JY2 SMILES CACTVS 3.385 "Cc1nc2c(N)ncnc2n1CCCC#C" JY2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(ncnc2n1CCCC#C)N" JY2 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(ncnc2n1CCCC#C)N" # _pdbx_chem_comp_identifier.comp_id JY2 _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 8-methyl-9-pent-4-ynyl-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 JY2 "Create component" 2019-04-11 RCSB JY2 "Initial release" 2020-02-19 RCSB ##