data_GYW # _chem_comp.id GYW _chem_comp.name "3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-24 _chem_comp.pdbx_modified_date 2019-10-18 _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 405.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GYW _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 6HZV _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 GYW C2 C1 C 0 1 Y N N 10.212 26.066 0.001 4.344 2.006 0.238 C2 GYW 1 GYW C3 C2 C 0 1 Y N N 8.770 26.740 1.740 4.297 -0.347 -0.051 C3 GYW 2 GYW C4 C3 C 0 1 Y N N 9.725 27.026 -0.858 5.753 1.984 0.282 C4 GYW 3 GYW C5 C4 C 0 1 Y N N 8.250 27.723 0.907 5.672 -0.394 -0.012 C5 GYW 4 GYW C6 C5 C 0 1 Y N N 8.729 27.868 -0.388 6.411 0.803 0.159 C6 GYW 5 GYW C7 C6 C 0 1 Y N N 10.405 24.929 1.814 2.307 1.169 0.069 C7 GYW 6 GYW C8 C7 C 0 1 Y N N 11.305 24.447 0.886 2.235 2.523 0.241 C8 GYW 7 GYW C12 C8 C 0 1 Y N N 10.285 24.387 3.181 1.173 0.240 -0.083 C12 GYW 8 GYW C15 C9 C 0 1 Y N N 10.081 23.398 5.761 -0.878 -1.462 -0.359 C15 GYW 9 GYW C16 C10 C 0 1 Y N N 9.469 24.572 5.406 -1.104 -0.089 -0.182 C16 GYW 10 GYW C19 C11 C 0 1 N N N 9.040 24.187 7.516 -3.066 -1.102 -0.374 C19 GYW 11 GYW C23 C12 C 0 1 N N N 11.710 21.517 7.805 -2.507 -4.181 0.688 C23 GYW 12 GYW C27 C13 C 0 1 N N N 5.975 27.594 5.790 -4.867 2.635 1.278 C27 GYW 13 GYW O28 O1 O 0 1 N N N 6.852 28.684 5.493 -5.604 2.848 0.072 O28 GYW 14 GYW C30 C14 C 0 1 N N N 8.807 27.558 6.364 -4.009 1.654 -1.296 C30 GYW 15 GYW O21 O2 O 0 1 N N N 8.601 24.312 8.639 -4.267 -1.287 -0.434 O21 GYW 16 GYW N18 N1 N 0 1 N N N 9.834 23.115 7.123 -2.127 -2.063 -0.475 N18 GYW 17 GYW C22 C15 C 0 1 N N N 10.252 21.976 7.970 -2.378 -3.493 -0.673 C22 GYW 18 GYW O24 O3 O 0 1 N N N 12.609 22.618 7.738 -3.663 -3.684 1.365 O24 GYW 19 GYW C13 C16 C 0 1 Y N N 10.821 22.692 4.826 0.428 -1.926 -0.382 C13 GYW 20 GYW N14 N2 N 0 1 Y N N 10.920 23.200 3.539 1.418 -1.057 -0.243 N14 GYW 21 GYW N20 N3 N 0 1 N N N 8.786 25.113 6.510 -2.474 0.094 -0.198 N20 GYW 22 GYW C25 C17 C 0 1 N N N 7.965 26.327 6.692 -3.167 1.377 -0.047 C25 GYW 23 GYW C29 C18 C 0 1 N N N 7.906 28.795 6.450 -4.790 2.956 -1.097 C29 GYW 24 GYW C26 C19 C 0 1 N N N 6.739 26.258 5.763 -4.089 1.321 1.175 C26 GYW 25 GYW N17 N4 N 0 1 Y N N 9.557 25.087 4.132 -0.066 0.722 -0.049 N17 GYW 26 GYW N1 N5 N 0 1 Y N N 9.743 25.942 1.248 3.646 0.839 0.072 N1 GYW 27 GYW N9 N6 N 0 1 Y N N 11.171 25.166 -0.244 3.471 3.002 0.336 N9 GYW 28 GYW C10 C20 C 0 1 N N N 7.222 28.599 1.362 6.353 -1.647 -0.142 C10 GYW 29 GYW N11 N7 N 0 1 N N N 6.385 29.314 1.726 6.893 -2.641 -0.245 N11 GYW 30 GYW H1 H1 H 0 1 N N N 8.408 26.618 2.750 3.732 -1.259 -0.181 H1 GYW 31 GYW H2 H2 H 0 1 N N N 10.106 27.120 -1.864 6.306 2.902 0.412 H2 GYW 32 GYW H3 H3 H 0 1 N N N 8.325 28.637 -1.030 7.490 0.776 0.191 H3 GYW 33 GYW H4 H4 H 0 1 N N N 11.998 23.633 1.040 1.327 3.105 0.290 H4 GYW 34 GYW H5 H5 H 0 1 N N N 11.796 20.931 6.878 -2.605 -5.257 0.543 H5 GYW 35 GYW H6 H6 H 0 1 N N N 11.984 20.886 8.664 -1.619 -3.974 1.285 H6 GYW 36 GYW H7 H7 H 0 1 N N N 5.541 27.742 6.790 -4.169 3.459 1.428 H7 GYW 37 GYW H8 H8 H 0 1 N N N 5.169 27.564 5.042 -5.556 2.585 2.121 H8 GYW 38 GYW H9 H9 H 0 1 N N N 9.218 27.467 5.348 -3.355 1.751 -2.163 H9 GYW 39 GYW H10 H10 H 0 1 N N N 9.632 27.648 7.086 -4.707 0.832 -1.455 H10 GYW 40 GYW H11 H11 H 0 1 N N N 10.107 22.266 9.021 -1.549 -3.934 -1.226 H11 GYW 41 GYW H12 H12 H 0 1 N N N 9.601 21.122 7.732 -3.302 -3.625 -1.236 H12 GYW 42 GYW H13 H13 H 0 1 N N N 13.497 22.296 7.636 -3.808 -4.078 2.237 H13 GYW 43 GYW H14 H14 H 0 1 N N N 11.310 21.767 5.093 0.634 -2.977 -0.516 H14 GYW 44 GYW H15 H15 H 0 1 N N N 7.621 26.392 7.735 -2.435 2.173 0.084 H15 GYW 45 GYW H16 H16 H 0 1 N N N 8.500 29.696 6.238 -5.424 3.136 -1.965 H16 GYW 46 GYW H17 H17 H 0 1 N N N 7.478 28.867 7.461 -4.091 3.784 -0.979 H17 GYW 47 GYW H18 H18 H 0 1 N N N 6.072 25.451 6.101 -3.492 1.179 2.076 H18 GYW 48 GYW H19 H19 H 0 1 N N N 7.073 26.051 4.736 -4.788 0.491 1.066 H19 GYW 49 # # 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 GYW C4 C6 DOUB Y N 1 GYW C4 C2 SING Y N 2 GYW C6 C5 SING Y N 3 GYW N9 C2 DOUB Y N 4 GYW N9 C8 SING Y N 5 GYW C2 N1 SING Y N 6 GYW C8 C7 DOUB Y N 7 GYW C5 C10 SING N N 8 GYW C5 C3 DOUB Y N 9 GYW N1 C3 SING Y N 10 GYW N1 C7 SING Y N 11 GYW C10 N11 TRIP N N 12 GYW C7 C12 SING N N 13 GYW C12 N14 DOUB Y N 14 GYW C12 N17 SING Y N 15 GYW N14 C13 SING Y N 16 GYW N17 C16 DOUB Y N 17 GYW C13 C15 DOUB Y N 18 GYW C16 C15 SING Y N 19 GYW C16 N20 SING N N 20 GYW O28 C27 SING N N 21 GYW O28 C29 SING N N 22 GYW C15 N18 SING N N 23 GYW C26 C27 SING N N 24 GYW C26 C25 SING N N 25 GYW C30 C29 SING N N 26 GYW C30 C25 SING N N 27 GYW N20 C25 SING N N 28 GYW N20 C19 SING N N 29 GYW N18 C19 SING N N 30 GYW N18 C22 SING N N 31 GYW C19 O21 DOUB N N 32 GYW O24 C23 SING N N 33 GYW C23 C22 SING N N 34 GYW C3 H1 SING N N 35 GYW C4 H2 SING N N 36 GYW C6 H3 SING N N 37 GYW C8 H4 SING N N 38 GYW C23 H5 SING N N 39 GYW C23 H6 SING N N 40 GYW C27 H7 SING N N 41 GYW C27 H8 SING N N 42 GYW C30 H9 SING N N 43 GYW C30 H10 SING N N 44 GYW C22 H11 SING N N 45 GYW C22 H12 SING N N 46 GYW O24 H13 SING N N 47 GYW C13 H14 SING N N 48 GYW C25 H15 SING N N 49 GYW C29 H16 SING N N 50 GYW C29 H17 SING N N 51 GYW C26 H18 SING N N 52 GYW C26 H19 SING N N 53 # # 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 GYW InChI InChI 1.03 "InChI=1S/C20H19N7O3/c21-9-13-1-2-17-22-10-15(26(17)12-13)18-23-11-16-19(24-18)27(14-3-7-30-8-4-14)20(29)25(16)5-6-28/h1-2,10-12,14,28H,3-8H2" GYW InChIKey InChI 1.03 RJIVCYWQVNETLQ-UHFFFAOYSA-N GYW SMILES_CANONICAL CACTVS 3.385 "OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N" GYW SMILES CACTVS 3.385 "OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N" GYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2ncc(n2cc1C#N)c3ncc4c(n3)N(C(=O)N4CCO)C5CCOCC5" GYW SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2ncc(n2cc1C#N)c3ncc4c(n3)N(C(=O)N4CCO)C5CCOCC5" # _pdbx_chem_comp_identifier.comp_id GYW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GYW "Create component" 2018-10-24 EBI GYW "Initial release" 2019-10-23 RCSB ##