data_6OK # _chem_comp.id 6OK _chem_comp.name "6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-13 _chem_comp.pdbx_modified_date 2016-08-05 _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 364.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6OK _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 5JXQ _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 6OK C2 C1 C 0 1 Y N N 108.626 19.678 20.588 -2.995 1.018 0.001 C2 6OK 1 6OK C4 C2 C 0 1 Y N N 107.064 19.203 18.801 -2.756 -1.393 -0.001 C4 6OK 2 6OK C5 C3 C 0 1 Y N N 106.094 18.814 19.721 -4.142 -1.550 -0.001 C5 6OK 3 6OK C6 C4 C 0 1 Y N N 106.397 18.873 21.079 -4.961 -0.427 0.006 C6 6OK 4 6OK C1 C5 C 0 1 Y N N 107.653 19.303 21.499 -4.381 0.867 0.001 C1 6OK 5 6OK C3 C6 C 0 1 Y N N 108.327 19.635 19.233 -2.189 -0.101 -0.000 C3 6OK 6 6OK C7 C7 C 0 1 N N N 107.921 19.369 22.955 -5.280 2.027 -0.003 C7 6OK 7 6OK N8 N1 N 0 1 N N N 105.478 18.505 22.005 -6.314 -0.542 0.006 N8 6OK 8 6OK C9 C8 C 0 1 N N N 105.732 18.593 23.327 -7.090 0.511 0.002 C9 6OK 9 6OK N10 N2 N 0 1 N N N 104.765 18.245 24.202 -8.450 0.321 0.003 N10 6OK 10 6OK N11 N3 N 0 1 N N N 106.926 19.023 23.788 -6.611 1.790 -0.002 N11 6OK 11 6OK N12 N4 N 0 1 Y N N 109.073 19.955 18.144 -0.812 -0.287 0.000 N12 6OK 12 6OK N13 N5 N 0 1 Y N N 107.036 19.276 17.448 -1.728 -2.279 -0.001 N13 6OK 13 6OK C14 C9 C 0 1 Y N N 108.258 19.726 17.106 -0.587 -1.633 -0.000 C14 6OK 14 6OK N15 N6 N 0 1 N N N 108.658 19.940 15.829 0.656 -2.226 -0.001 N15 6OK 15 6OK C16 C10 C 0 1 N N N 107.695 20.059 14.732 1.863 -1.396 -0.001 C16 6OK 16 6OK O18 O1 O 0 1 N N N 109.021 19.753 23.417 -4.842 3.164 -0.007 O18 6OK 17 6OK C17 C11 C 0 1 N N N 108.253 20.921 13.594 3.100 -2.295 -0.001 C17 6OK 18 6OK C19 C12 C 0 1 Y N N 106.450 20.521 9.655 6.621 0.124 -0.001 C19 6OK 19 6OK C20 C13 C 0 1 N N N 105.840 20.311 8.269 7.859 0.983 -0.001 C20 6OK 20 6OK C21 C14 C 0 1 N N N 106.132 21.360 7.195 7.456 2.459 0.004 C21 6OK 21 6OK O22 O2 O 0 1 N N N 105.558 20.959 5.924 8.630 3.273 0.004 O22 6OK 22 6OK C23 C15 C 0 1 Y N N 106.093 21.577 10.495 6.051 -0.268 1.196 C23 6OK 23 6OK C24 C16 C 0 1 Y N N 106.675 21.705 11.761 4.912 -1.051 1.196 C24 6OK 24 6OK C25 C17 C 0 1 Y N N 107.603 20.772 12.223 4.342 -1.442 -0.001 C25 6OK 25 6OK C26 C18 C 0 1 Y N N 107.955 19.719 11.385 4.912 -1.050 -1.198 C26 6OK 26 6OK C27 C19 C 0 1 Y N N 107.373 19.591 10.125 6.051 -0.267 -1.198 C27 6OK 27 6OK H1 H1 H 0 1 N N N 109.601 19.998 20.926 -2.556 2.004 -0.003 H1 6OK 28 6OK H2 H2 H 0 1 N N N 105.125 18.473 19.388 -4.577 -2.538 -0.002 H2 6OK 29 6OK H3 H3 H 0 1 N N N 103.878 17.928 23.867 -8.814 -0.578 0.007 H3 6OK 30 6OK H4 H4 H 0 1 N N N 104.936 18.304 25.186 -9.046 1.086 0.001 H4 6OK 31 6OK H5 H5 H 0 1 N N N 107.073 19.085 24.775 -7.232 2.535 -0.005 H5 6OK 32 6OK H6 H6 H 0 1 N N N 110.016 20.286 18.122 -0.137 0.409 0.000 H6 6OK 33 6OK H8 H8 H 0 1 N N N 109.262 19.179 15.592 0.732 -3.193 -0.001 H8 6OK 34 6OK H9 H9 H 0 1 N N N 106.773 20.522 15.113 1.871 -0.766 -0.890 H9 6OK 35 6OK H10 H10 H 0 1 N N N 107.468 19.055 14.343 1.871 -0.767 0.890 H10 6OK 36 6OK H11 H11 H 0 1 N N N 109.319 20.673 13.483 3.092 -2.925 0.888 H11 6OK 37 6OK H12 H12 H 0 1 N N N 108.151 21.974 13.896 3.092 -2.924 -0.892 H12 6OK 38 6OK H13 H13 H 0 1 N N N 104.748 20.265 8.395 8.452 0.766 0.888 H13 6OK 39 6OK H14 H14 H 0 1 N N N 106.207 19.345 7.892 8.449 0.770 -0.892 H14 6OK 40 6OK H15 H15 H 0 1 N N N 107.221 21.469 7.082 6.863 2.676 -0.885 H15 6OK 41 6OK H16 H16 H 0 1 N N N 105.697 22.323 7.501 6.866 2.672 0.895 H16 6OK 42 6OK H17 H17 H 0 1 N N N 105.747 21.620 5.268 8.450 4.223 0.006 H17 6OK 43 6OK H18 H18 H 0 1 N N N 105.362 22.301 10.165 6.497 0.037 2.132 H18 6OK 44 6OK H19 H19 H 0 1 N N N 106.401 22.539 12.390 4.468 -1.358 2.131 H19 6OK 45 6OK H20 H20 H 0 1 N N N 108.685 18.994 11.713 4.467 -1.356 -2.134 H20 6OK 46 6OK H21 H21 H 0 1 N N N 107.644 18.753 9.500 6.496 0.039 -2.133 H21 6OK 47 # 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 6OK O22 C21 SING N N 1 6OK C21 C20 SING N N 2 6OK C20 C19 SING N N 3 6OK C19 C27 DOUB Y N 4 6OK C19 C23 SING Y N 5 6OK C27 C26 SING Y N 6 6OK C23 C24 DOUB Y N 7 6OK C26 C25 DOUB Y N 8 6OK C24 C25 SING Y N 9 6OK C25 C17 SING N N 10 6OK C17 C16 SING N N 11 6OK C16 N15 SING N N 12 6OK N15 C14 SING N N 13 6OK C14 N13 DOUB Y N 14 6OK C14 N12 SING Y N 15 6OK N13 C4 SING Y N 16 6OK N12 C3 SING Y N 17 6OK C4 C3 DOUB Y N 18 6OK C4 C5 SING Y N 19 6OK C3 C2 SING Y N 20 6OK C5 C6 DOUB Y N 21 6OK C2 C1 DOUB Y N 22 6OK C6 C1 SING Y N 23 6OK C6 N8 SING N N 24 6OK C1 C7 SING N N 25 6OK N8 C9 DOUB N N 26 6OK C7 O18 DOUB N N 27 6OK C7 N11 SING N N 28 6OK C9 N11 SING N N 29 6OK C9 N10 SING N N 30 6OK C2 H1 SING N N 31 6OK C5 H2 SING N N 32 6OK N10 H3 SING N N 33 6OK N10 H4 SING N N 34 6OK N11 H5 SING N N 35 6OK N12 H6 SING N N 36 6OK N15 H8 SING N N 37 6OK C16 H9 SING N N 38 6OK C16 H10 SING N N 39 6OK C17 H11 SING N N 40 6OK C17 H12 SING N N 41 6OK C20 H13 SING N N 42 6OK C20 H14 SING N N 43 6OK C21 H15 SING N N 44 6OK C21 H16 SING N N 45 6OK O22 H17 SING N N 46 6OK C23 H18 SING N N 47 6OK C24 H19 SING N N 48 6OK C26 H20 SING N N 49 6OK C27 H21 SING N N 50 # 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 6OK SMILES ACDLabs 12.01 "c1c4c(cc2c1nc(n2)NCCc3ccc(cc3)CCO)N=C(NC4=O)N" 6OK InChI InChI 1.03 "InChI=1S/C19H20N6O2/c20-18-22-14-10-16-15(9-13(14)17(27)25-18)23-19(24-16)21-7-5-11-1-3-12(4-2-11)6-8-26/h1-4,9-10,26H,5-8H2,(H2,21,23,24)(H3,20,22,25,27)" 6OK InChIKey InChI 1.03 RGCYFFRYXJGABS-UHFFFAOYSA-N 6OK SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2cc3nc(NCCc4ccc(CCO)cc4)[nH]c3cc2C(=O)N1" 6OK SMILES CACTVS 3.385 "NC1=Nc2cc3nc(NCCc4ccc(CCO)cc4)[nH]c3cc2C(=O)N1" 6OK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)CCO" 6OK SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)CCO" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6OK "SYSTEMATIC NAME" ACDLabs 12.01 "6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 6OK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-azanyl-2-[2-[4-(2-hydroxyethyl)phenyl]ethylamino]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6OK "Create component" 2016-05-13 EBI 6OK "Initial release" 2016-08-10 RCSB #