data_0WY # _chem_comp.id 0WY _chem_comp.name "6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H33 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-10 _chem_comp.pdbx_modified_date 2013-08-30 _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 459.587 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0WY _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 4GIY _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 0WY C1 C1 C 0 1 N N N -11.650 14.929 -18.447 0.571 3.759 0.771 C1 0WY 1 0WY N1 N1 N 0 1 N N N -13.002 15.007 -17.857 0.782 2.806 -0.326 N1 0WY 2 0WY C2 C2 C 0 1 N N N -14.041 15.259 -18.873 1.289 1.523 0.181 C2 0WY 3 0WY C3 C3 C 0 1 N N N -13.876 16.617 -19.557 1.496 0.558 -0.988 C3 0WY 4 0WY C4 C4 C 0 1 Y N N -15.165 17.183 -20.111 2.016 -0.757 -0.468 C4 0WY 5 0WY C5 C5 C 0 1 Y N N -15.551 17.206 -21.476 3.388 -0.969 -0.348 C5 0WY 6 0WY N2 N2 N 0 1 N N N -14.625 16.772 -22.454 4.281 -0.007 -0.694 N2 0WY 7 0WY C6 C6 C 0 1 N N N -14.945 16.790 -23.713 5.570 -0.199 -0.585 C6 0WY 8 0WY N3 N3 N 0 1 N N N -16.166 17.212 -24.154 6.114 -1.363 -0.122 N3 0WY 9 0WY C7 C7 C 0 1 N N N -17.158 17.638 -23.302 5.321 -2.393 0.252 C7 0WY 10 0WY C8 C8 C 0 1 Y N N -16.827 17.639 -21.867 3.867 -2.208 0.142 C8 0WY 11 0WY C9 C9 C 0 1 Y N N -17.808 18.072 -20.957 2.977 -3.213 0.506 C9 0WY 12 0WY C10 C10 C 0 1 Y N N -17.434 18.041 -19.601 1.609 -2.993 0.385 C10 0WY 13 0WY C11 C11 C 0 1 Y N N -16.170 17.625 -19.222 1.133 -1.756 -0.101 C11 0WY 14 0WY N4 N4 N 0 1 Y N N -16.152 17.753 -17.851 -0.248 -1.849 -0.097 N4 0WY 15 0WY C12 C12 C 0 1 Y N N -17.380 18.234 -17.465 -0.571 -3.090 0.376 C12 0WY 16 0WY N5 N5 N 0 1 Y N N -18.164 18.411 -18.505 0.518 -3.762 0.652 N5 0WY 17 0WY N6 N6 N 0 1 N N N -17.711 18.471 -16.184 -1.855 -3.568 0.531 N6 0WY 18 0WY C13 C13 C 0 1 N N N -16.799 18.660 -15.069 -2.999 -2.722 0.178 C13 0WY 19 0WY O1 O1 O 0 1 N N N -18.241 18.000 -23.736 5.794 -3.436 0.666 O1 0WY 20 0WY C14 C14 C 0 1 N N N -10.584 14.732 -17.342 0.044 5.080 0.204 C14 0WY 21 0WY C15 C15 C 0 1 N N N -9.210 14.510 -17.999 -1.339 4.855 -0.409 C15 0WY 22 0WY C16 C16 C 0 1 N N N -8.118 14.363 -16.932 -1.866 6.175 -0.975 C16 0WY 23 0WY C17 C17 C 0 1 N N N -8.054 15.619 -16.049 -1.968 7.208 0.149 C17 0WY 24 0WY C18 C18 C 0 1 N N N -9.404 15.832 -15.350 -0.584 7.432 0.762 C18 0WY 25 0WY C19 C19 C 0 1 N N N -10.539 15.926 -16.374 -0.057 6.112 1.329 C19 0WY 26 0WY N7 N7 N 0 1 N N N -14.061 16.397 -24.667 6.417 0.817 -0.954 N7 0WY 27 0WY C20 C20 C 0 1 N N N -17.525 19.396 -13.931 -4.298 -3.485 0.443 C20 0WY 28 0WY C21 C21 C 0 1 Y N N -16.807 19.286 -12.615 -5.474 -2.616 0.080 C21 0WY 29 0WY C22 C22 C 0 1 Y N N -16.478 18.209 -10.465 -7.114 -0.983 0.694 C22 0WY 30 0WY C23 C23 C 0 1 Y N N -17.205 18.356 -11.647 -6.036 -1.781 1.028 C23 0WY 31 0WY C24 C24 C 0 1 Y N N -15.341 18.980 -10.216 -7.632 -1.021 -0.587 C24 0WY 32 0WY C25 C25 C 0 1 Y N N -15.666 20.062 -12.357 -5.988 -2.649 -1.203 C25 0WY 33 0WY C26 C26 C 0 1 Y N N -14.939 19.908 -11.175 -7.067 -1.851 -1.536 C26 0WY 34 0WY H1 H1 H 0 1 N N N -11.609 14.080 -19.145 -0.154 3.350 1.473 H1 0WY 35 0WY H2 H2 H 0 1 N N N -11.439 15.861 -18.991 1.516 3.936 1.285 H2 0WY 36 0WY H3 H3 H 0 1 N N N -13.019 15.750 -17.188 1.402 3.189 -1.025 H3 0WY 37 0WY H5 H5 H 0 1 N N N -15.026 15.228 -18.385 2.239 1.685 0.691 H5 0WY 38 0WY H6 H6 H 0 1 N N N -13.985 14.470 -19.638 0.568 1.099 0.880 H6 0WY 39 0WY H7 H7 H 0 1 N N N -13.163 16.503 -20.387 0.546 0.397 -1.499 H7 0WY 40 0WY H8 H8 H 0 1 N N N -13.473 17.329 -18.822 2.217 0.983 -1.687 H8 0WY 41 0WY H9 H9 H 0 1 N N N -16.347 17.211 -25.138 7.078 -1.453 -0.062 H9 0WY 42 0WY H10 H10 H 0 1 N N N -18.784 18.406 -21.278 3.345 -4.158 0.878 H10 0WY 43 0WY H11 H11 H 0 1 N N N -15.385 17.536 -17.247 -0.871 -1.161 -0.378 H11 0WY 44 0WY H13 H13 H 0 1 N N N -18.263 19.304 -16.210 -2.002 -4.463 0.874 H13 0WY 45 0WY H14 H14 H 0 1 N N N -16.452 17.680 -14.709 -2.980 -1.815 0.782 H14 0WY 46 0WY H15 H15 H 0 1 N N N -15.935 19.256 -15.399 -2.942 -2.457 -0.878 H15 0WY 47 0WY H16 H16 H 0 1 N N N -10.844 13.830 -16.769 0.727 5.444 -0.563 H16 0WY 48 0WY H17 H17 H 0 1 N N N -9.245 13.595 -18.609 -1.267 4.120 -1.210 H17 0WY 49 0WY H18 H18 H 0 1 N N N -8.974 15.371 -18.642 -2.022 4.491 0.359 H18 0WY 50 0WY H19 H19 H 0 1 N N N -8.343 13.489 -16.303 -1.184 6.540 -1.743 H19 0WY 51 0WY H20 H20 H 0 1 N N N -7.146 14.219 -17.427 -2.852 6.016 -1.412 H20 0WY 52 0WY H21 H21 H 0 1 N N N -7.266 15.493 -15.292 -2.343 8.149 -0.254 H21 0WY 53 0WY H22 H22 H 0 1 N N N -7.825 16.494 -16.675 -2.651 6.844 0.917 H22 0WY 54 0WY H23 H23 H 0 1 N N N -9.365 16.765 -14.768 0.098 7.797 -0.005 H23 0WY 55 0WY H24 H24 H 0 1 N N N -9.597 14.986 -14.674 -0.657 8.168 1.563 H24 0WY 56 0WY H25 H25 H 0 1 N N N -10.405 16.847 -16.961 -0.740 5.748 2.096 H25 0WY 57 0WY H26 H26 H 0 1 N N N -11.495 15.973 -15.832 0.928 6.272 1.765 H26 0WY 58 0WY H27 H27 H 0 1 N N N -13.147 16.087 -24.405 6.054 1.653 -1.286 H27 0WY 59 0WY H28 H28 H 0 1 N N N -14.324 16.417 -25.631 7.377 0.699 -0.882 H28 0WY 60 0WY H29 H29 H 0 1 N N N -17.609 20.460 -14.198 -4.317 -4.392 -0.161 H29 0WY 61 0WY H30 H30 H 0 1 N N N -18.531 18.965 -13.820 -4.355 -3.750 1.499 H30 0WY 62 0WY H31 H31 H 0 1 N N N -16.800 17.486 -9.730 -7.556 -0.334 1.436 H31 0WY 63 0WY H32 H32 H 0 1 N N N -18.081 17.748 -11.816 -5.631 -1.752 2.029 H32 0WY 64 0WY H33 H33 H 0 1 N N N -14.784 18.860 -9.299 -8.478 -0.402 -0.846 H33 0WY 65 0WY H34 H34 H 0 1 N N N -15.345 20.791 -13.086 -5.546 -3.298 -1.945 H34 0WY 66 0WY H35 H35 H 0 1 N N N -14.060 20.511 -11.003 -7.468 -1.877 -2.539 H35 0WY 67 # 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 0WY N7 C6 SING N N 1 0WY N3 C6 SING N N 2 0WY N3 C7 SING N N 3 0WY O1 C7 DOUB N N 4 0WY C6 N2 DOUB N N 5 0WY C7 C8 SING N N 6 0WY N2 C5 SING N N 7 0WY C8 C5 DOUB Y N 8 0WY C8 C9 SING Y N 9 0WY C5 C4 SING Y N 10 0WY C9 C10 DOUB Y N 11 0WY C4 C3 SING N N 12 0WY C4 C11 DOUB Y N 13 0WY C10 C11 SING Y N 14 0WY C10 N5 SING Y N 15 0WY C3 C2 SING N N 16 0WY C11 N4 SING Y N 17 0WY C2 N1 SING N N 18 0WY N5 C12 DOUB Y N 19 0WY C1 N1 SING N N 20 0WY C1 C14 SING N N 21 0WY C15 C14 SING N N 22 0WY C15 C16 SING N N 23 0WY N4 C12 SING Y N 24 0WY C12 N6 SING N N 25 0WY C14 C19 SING N N 26 0WY C16 C17 SING N N 27 0WY C19 C18 SING N N 28 0WY N6 C13 SING N N 29 0WY C17 C18 SING N N 30 0WY C13 C20 SING N N 31 0WY C20 C21 SING N N 32 0WY C21 C25 DOUB Y N 33 0WY C21 C23 SING Y N 34 0WY C25 C26 SING Y N 35 0WY C23 C22 DOUB Y N 36 0WY C26 C24 DOUB Y N 37 0WY C22 C24 SING Y N 38 0WY C1 H1 SING N N 39 0WY C1 H2 SING N N 40 0WY N1 H3 SING N N 41 0WY C2 H5 SING N N 42 0WY C2 H6 SING N N 43 0WY C3 H7 SING N N 44 0WY C3 H8 SING N N 45 0WY N3 H9 SING N N 46 0WY C9 H10 SING N N 47 0WY N4 H11 SING N N 48 0WY N6 H13 SING N N 49 0WY C13 H14 SING N N 50 0WY C13 H15 SING N N 51 0WY C14 H16 SING N N 52 0WY C15 H17 SING N N 53 0WY C15 H18 SING N N 54 0WY C16 H19 SING N N 55 0WY C16 H20 SING N N 56 0WY C17 H21 SING N N 57 0WY C17 H22 SING N N 58 0WY C18 H23 SING N N 59 0WY C18 H24 SING N N 60 0WY C19 H25 SING N N 61 0WY C19 H26 SING N N 62 0WY N7 H27 SING N N 63 0WY N7 H28 SING N N 64 0WY C20 H29 SING N N 65 0WY C20 H30 SING N N 66 0WY C22 H31 SING N N 67 0WY C23 H32 SING N N 68 0WY C24 H33 SING N N 69 0WY C25 H34 SING N N 70 0WY C26 H35 SING N N 71 # 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 0WY SMILES ACDLabs 12.01 "O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNCC5CCCCC5" 0WY InChI InChI 1.03 "InChI=1S/C26H33N7O/c27-25-31-22-19(12-13-28-16-18-9-5-2-6-10-18)23-21(15-20(22)24(34)33-25)30-26(32-23)29-14-11-17-7-3-1-4-8-17/h1,3-4,7-8,15,18,28H,2,5-6,9-14,16H2,(H2,29,30,32)(H3,27,31,33,34)" 0WY InChIKey InChI 1.03 MTBBEHDSALYQRB-UHFFFAOYSA-N 0WY SMILES_CANONICAL CACTVS 3.370 "NC1=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1" 0WY SMILES CACTVS 3.370 "NC1=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1" 0WY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=C(NC4=O)N" 0WY SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=C(NC4=O)N" # 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 0WY "SYSTEMATIC NAME" ACDLabs 12.01 "6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 0WY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-azanyl-4-[2-(cyclohexylmethylamino)ethyl]-2-(2-phenylethylamino)-3,7-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 0WY "Create component" 2012-08-10 RCSB 0WY "Initial release" 2013-09-04 RCSB #