data_GYQ # _chem_comp.id GYQ _chem_comp.name "2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N7 O2" _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 363.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GYQ _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 6HZU _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 GYQ C2 C1 C 0 1 N N N 5.508 60.806 0.512 -5.038 -1.676 -0.705 C2 GYQ 1 GYQ C4 C2 C 0 1 N N N 3.606 59.926 1.582 -5.346 -2.431 1.465 C4 GYQ 2 GYQ C5 C3 C 0 1 N N N 4.144 58.686 1.593 -4.344 -1.610 1.993 C5 GYQ 3 GYQ C6 C4 C 0 1 N N N 5.420 58.472 1.046 -3.635 -0.775 1.188 C6 GYQ 4 GYQ C7 C5 C 0 1 N N N 6.115 59.531 0.503 -3.958 -0.767 -0.245 C7 GYQ 5 GYQ N10 N1 N 0 1 Y N N 9.491 58.794 -0.658 -2.840 2.102 -0.218 N10 GYQ 6 GYQ C11 C6 C 0 1 Y N N 10.497 57.942 -0.770 -1.995 3.005 0.240 C11 GYQ 7 GYQ C12 C7 C 0 1 Y N N 10.319 56.645 -0.314 -0.638 2.691 0.289 C12 GYQ 8 GYQ N13 N2 N 0 1 N N N 11.129 55.521 -0.287 0.497 3.365 0.693 N13 GYQ 9 GYQ C17 C8 C 0 1 Y N N 9.068 56.275 0.237 -0.221 1.419 -0.154 C17 GYQ 10 GYQ C19 C9 C 0 1 N N N 8.160 54.050 1.118 2.019 0.244 -0.332 C19 GYQ 11 GYQ C21 C10 C 0 1 N N N 6.979 54.008 0.146 2.751 -0.226 0.926 C21 GYQ 12 GYQ C23 C11 C 0 1 N N N 5.533 53.028 1.936 4.677 -0.977 -0.476 C23 GYQ 13 GYQ O1 O1 O 0 1 N N N 6.093 61.770 0.036 -5.351 -1.721 -1.882 O1 GYQ 14 GYQ N3 N3 N 0 1 N N N 4.284 60.973 1.050 -5.659 -2.450 0.195 N3 GYQ 15 GYQ N8 N4 N 0 1 N N N 7.389 59.473 -0.092 -3.314 0.016 -1.089 N8 GYQ 16 GYQ C9 C12 C 0 1 Y N N 8.315 58.441 -0.123 -2.414 0.907 -0.629 C9 GYQ 17 GYQ C14 C13 C 0 1 N N N 10.422 54.510 0.233 1.558 2.556 0.511 C14 GYQ 18 GYQ O15 O2 O 0 1 N N N 10.857 53.386 0.380 2.711 2.847 0.768 O15 GYQ 19 GYQ N16 N5 N 0 1 N N N 9.184 54.934 0.571 1.152 1.378 0.001 N16 GYQ 20 GYQ N18 N6 N 0 1 Y N N 8.096 57.196 0.309 -1.125 0.568 -0.599 N18 GYQ 21 GYQ C22 C14 C 0 1 N N N 6.110 52.808 0.527 3.656 -1.409 0.578 C22 GYQ 22 GYQ C25 C15 C 0 1 N N N 4.790 51.747 2.397 5.582 -2.161 -0.825 C25 GYQ 23 GYQ C26 C16 C 0 1 N N N 3.690 51.448 1.479 6.376 -2.536 0.357 C26 GYQ 24 GYQ N27 N7 N 0 1 N N N 2.804 51.179 0.802 6.989 -2.826 1.269 N27 GYQ 25 GYQ C28 C17 C 0 1 N N N 6.696 53.217 2.948 3.945 -0.508 -1.735 C28 GYQ 26 GYQ C29 C18 C 0 1 N N N 7.635 54.394 2.514 3.040 0.676 -1.386 C29 GYQ 27 GYQ H1 H1 H 0 1 N N N 2.624 60.085 2.002 -5.886 -3.081 2.137 H1 GYQ 28 GYQ H2 H2 H 0 1 N N N 3.594 57.861 2.022 -4.131 -1.641 3.051 H2 GYQ 29 GYQ H3 H3 H 0 1 N N N 5.854 57.483 1.051 -2.861 -0.138 1.589 H3 GYQ 30 GYQ H4 H4 H 0 1 N N N 11.436 58.250 -1.207 -2.348 3.970 0.571 H4 GYQ 31 GYQ H5 H5 H 0 1 N N N 12.077 55.473 -0.601 0.525 4.267 1.048 H5 GYQ 32 GYQ H6 H6 H 0 1 N N N 8.577 53.033 1.168 1.413 -0.572 -0.726 H6 GYQ 33 GYQ H7 H7 H 0 1 N N N 7.345 53.894 -0.885 3.356 0.591 1.320 H7 GYQ 34 GYQ H8 H8 H 0 1 N N N 6.394 54.936 0.226 2.023 -0.533 1.677 H8 GYQ 35 GYQ H9 H9 H 0 1 N N N 4.858 53.897 1.953 5.283 -0.161 -0.082 H9 GYQ 36 GYQ H10 H10 H 0 1 N N N 5.287 52.706 -0.196 4.178 -1.744 1.474 H10 GYQ 37 GYQ H11 H11 H 0 1 N N N 6.721 51.894 0.519 3.050 -2.226 0.184 H11 GYQ 38 GYQ H12 H12 H 0 1 N N N 4.388 51.904 3.409 4.970 -3.008 -1.134 H12 GYQ 39 GYQ H13 H13 H 0 1 N N N 5.494 50.902 2.409 6.251 -1.880 -1.638 H13 GYQ 40 GYQ H14 H14 H 0 1 N N N 6.276 53.439 3.940 4.673 -0.200 -2.485 H14 GYQ 41 GYQ H15 H15 H 0 1 N N N 7.283 52.288 2.998 3.340 -1.324 -2.128 H15 GYQ 42 GYQ H16 H16 H 0 1 N N N 8.473 54.490 3.220 2.518 1.011 -2.283 H16 GYQ 43 GYQ H17 H17 H 0 1 N N N 7.070 55.338 2.484 3.646 1.492 -0.992 H17 GYQ 44 # # 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 GYQ C11 N10 DOUB Y N 1 GYQ C11 C12 SING Y N 2 GYQ N10 C9 SING Y N 3 GYQ C12 N13 SING N N 4 GYQ C12 C17 DOUB Y N 5 GYQ N13 C14 SING N N 6 GYQ C9 N8 SING N N 7 GYQ C9 N18 DOUB Y N 8 GYQ N8 C7 DOUB N N 9 GYQ O1 C2 DOUB N N 10 GYQ C21 C22 SING N N 11 GYQ C21 C19 SING N N 12 GYQ C14 O15 DOUB N N 13 GYQ C14 N16 SING N N 14 GYQ C17 N18 SING Y N 15 GYQ C17 N16 SING N N 16 GYQ C7 C2 SING N N 17 GYQ C7 C6 SING N N 18 GYQ C2 N3 SING N N 19 GYQ C22 C23 SING N N 20 GYQ N16 C19 SING N N 21 GYQ N27 C26 TRIP N N 22 GYQ C6 C5 DOUB N N 23 GYQ N3 C4 DOUB N N 24 GYQ C19 C29 SING N N 25 GYQ C26 C25 SING N N 26 GYQ C4 C5 SING N N 27 GYQ C23 C25 SING N N 28 GYQ C23 C28 SING N N 29 GYQ C29 C28 SING N N 30 GYQ C4 H1 SING N N 31 GYQ C5 H2 SING N N 32 GYQ C6 H3 SING N N 33 GYQ C11 H4 SING N N 34 GYQ N13 H5 SING N N 35 GYQ C19 H6 SING N N 36 GYQ C21 H7 SING N N 37 GYQ C21 H8 SING N N 38 GYQ C23 H9 SING N N 39 GYQ C22 H10 SING N N 40 GYQ C22 H11 SING N N 41 GYQ C25 H12 SING N N 42 GYQ C25 H13 SING N N 43 GYQ C28 H14 SING N N 44 GYQ C28 H15 SING N N 45 GYQ C29 H16 SING N N 46 GYQ C29 H17 SING N N 47 # # 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 GYQ InChI InChI 1.03 "InChI=1S/C18H17N7O2/c19-8-7-11-3-5-12(6-4-11)25-15-14(23-18(25)27)10-21-17(24-15)22-13-2-1-9-20-16(13)26/h1-2,9-12H,3-7H2,(H,23,27)/b22-13+/t11-,12-" GYQ InChIKey InChI 1.03 JCBSNZZSUFHWSE-UGHOIBRWSA-N GYQ SMILES_CANONICAL CACTVS 3.385 "O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[C@@H]4CC[C@H](CC4)CC#N" GYQ SMILES CACTVS 3.385 "O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[CH]4CC[CH](CC4)CC#N" GYQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c2c(nc(n1)/N=C/3\C=CC=NC3=O)N(C(=O)N2)C4CCC(CC4)CC#N" GYQ SMILES "OpenEye OEToolkits" 2.0.6 "c1c2c(nc(n1)N=C3C=CC=NC3=O)N(C(=O)N2)C4CCC(CC4)CC#N" # _pdbx_chem_comp_identifier.comp_id GYQ _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 "2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GYQ "Create component" 2018-10-24 EBI GYQ "Initial release" 2019-10-23 RCSB ##