data_0UX # _chem_comp.id 0UX _chem_comp.name "6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-25 _chem_comp.pdbx_modified_date 2013-07-19 _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 421.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0UX _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 4FPS _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 0UX N1 N1 N 0 1 N N N 16.770 16.994 23.687 3.970 -3.614 -0.157 N1 0UX 1 0UX C1 C1 C 0 1 N N N 17.838 17.366 22.879 4.700 -2.494 -0.365 C1 0UX 2 0UX O1 O1 O 0 1 N N N 18.864 17.737 23.390 5.862 -2.556 -0.724 O1 0UX 3 0UX C2 C2 C 0 1 Y N N 17.583 17.308 21.446 4.041 -1.201 -0.142 C2 0UX 4 0UX C3 C3 C 0 1 Y N N 16.362 16.863 20.935 2.687 -1.205 0.275 C3 0UX 5 0UX N2 N2 N 0 1 N N N 15.369 16.425 21.864 2.055 -2.394 0.452 N2 0UX 6 0UX C4 C4 C 0 1 N N N 15.574 16.528 23.147 2.667 -3.531 0.240 C4 0UX 7 0UX N3 N3 N 0 1 N N N 14.608 16.173 24.056 1.967 -4.696 0.438 N3 0UX 8 0UX C5 C5 C 0 1 Y N N 18.655 17.701 20.617 4.717 0.003 -0.331 C5 0UX 9 0UX C6 C6 C 0 1 Y N N 18.387 17.631 19.253 4.058 1.195 -0.109 C6 0UX 10 0UX C7 C7 C 0 1 Y N N 17.187 17.188 18.710 2.710 1.202 0.306 C7 0UX 11 0UX C8 C8 C 0 1 Y N N 16.119 16.776 19.552 2.029 -0.001 0.495 C8 0UX 12 0UX C9 C9 C 0 1 N N N 14.837 16.323 18.932 0.589 0.006 0.939 C9 0UX 13 0UX C10 C10 C 0 1 N N N 14.919 14.923 18.346 -0.323 0.032 -0.290 C10 0UX 14 0UX N4 N4 N 0 1 N N N 13.975 14.743 17.235 -1.727 0.038 0.143 N4 0UX 15 0UX C11 C11 C 0 1 N N N 12.566 14.691 17.628 -2.633 0.062 -1.013 C11 0UX 16 0UX N5 N5 N 0 1 Y N N 19.147 17.969 18.176 4.437 2.528 -0.205 N5 0UX 17 0UX C12 C12 C 0 1 Y N N 18.398 17.760 17.057 3.353 3.281 0.141 C12 0UX 18 0UX N6 N6 N 0 1 N N N 18.927 18.003 15.840 3.324 4.657 0.171 N6 0UX 19 0UX C13 C13 C 0 1 N N N 17.977 18.176 14.752 4.521 5.422 -0.186 C13 0UX 20 0UX N7 N7 N 0 1 Y N N 17.203 17.298 17.339 2.342 2.501 0.440 N7 0UX 21 0UX C14 C14 C 0 1 N N N 11.571 15.481 16.759 -4.083 0.069 -0.524 C14 0UX 22 0UX C15 C15 C 0 1 N N N 11.704 15.010 15.303 -4.347 -1.190 0.305 C15 0UX 23 0UX C16 C16 C 0 1 N N N 10.703 15.722 14.395 -5.797 -1.184 0.794 C16 0UX 24 0UX C17 C17 C 0 1 N N N 11.017 17.209 14.480 -6.741 -1.158 -0.410 C17 0UX 25 0UX C18 C18 C 0 1 N N N 10.870 17.752 15.888 -6.477 0.100 -1.239 C18 0UX 26 0UX C19 C19 C 0 1 N N N 11.815 16.993 16.842 -5.027 0.094 -1.728 C19 0UX 27 0UX C20 C20 C 0 1 N N N 9.464 17.444 16.333 -6.718 1.340 -0.375 C20 0UX 28 0UX C21 C21 C 0 1 N N N 10.135 15.200 17.221 -4.325 1.308 0.340 C21 0UX 29 0UX C22 C22 C 0 1 N N N 9.307 15.437 14.903 -6.038 0.056 1.658 C22 0UX 30 0UX C23 C23 C 0 1 N N N 9.142 15.955 16.318 -5.774 1.314 0.829 C23 0UX 31 0UX H1 H1 H 0 1 N N N 16.863 17.063 24.680 4.376 -4.484 -0.296 H1 0UX 32 0UX H2 H2 H 0 1 N N N 13.725 15.827 23.738 1.042 -4.664 0.727 H2 0UX 33 0UX H3 H3 H 0 1 N N N 14.787 16.260 25.036 2.399 -5.552 0.287 H3 0UX 34 0UX H4 H4 H 0 1 N N N 19.606 18.029 21.009 5.749 0.003 -0.649 H4 0UX 35 0UX H5 H5 H 0 1 N N N 14.571 17.024 18.127 0.385 -0.891 1.524 H5 0UX 36 0UX H6 H6 H 0 1 N N N 14.052 16.334 19.703 0.401 0.889 1.549 H6 0UX 37 0UX H7 H7 H 0 1 N N N 14.685 14.192 19.134 -0.119 0.928 -0.875 H7 0UX 38 0UX H8 H8 H 0 1 N N N 15.941 14.750 17.977 -0.135 -0.852 -0.900 H8 0UX 39 0UX H9 H9 H 0 1 N N N 14.200 13.886 16.771 -1.911 0.812 0.763 H9 0UX 40 0UX H11 H11 H 0 1 N N N 12.493 15.080 18.654 -2.445 0.959 -1.604 H11 0UX 41 0UX H12 H12 H 0 1 N N N 12.256 13.636 17.613 -2.461 -0.821 -1.628 H12 0UX 42 0UX H13 H13 H 0 1 N N N 20.087 18.310 18.201 5.309 2.861 -0.468 H13 0UX 43 0UX H14 H14 H 0 1 N N N 19.522 17.234 15.607 2.512 5.120 0.429 H14 0UX 44 0UX H15 H15 H 0 1 N N N 18.522 18.367 13.816 5.335 5.161 0.490 H15 0UX 45 0UX H16 H16 H 0 1 N N N 17.373 17.263 14.645 4.811 5.187 -1.211 H16 0UX 46 0UX H17 H17 H 0 1 N N N 17.318 19.028 14.973 4.309 6.488 -0.104 H17 0UX 47 0UX H19 H19 H 0 1 N N N 11.520 13.926 15.259 -4.175 -2.073 -0.311 H19 0UX 48 0UX H20 H20 H 0 1 N N N 12.723 15.223 14.949 -3.674 -1.208 1.162 H20 0UX 49 0UX H21 H21 H 0 1 N N N 10.813 15.369 13.359 -5.985 -2.081 1.384 H21 0UX 50 0UX H22 H22 H 0 1 N N N 12.052 17.371 14.145 -6.569 -2.042 -1.025 H22 0UX 51 0UX H23 H23 H 0 1 N N N 10.328 17.754 13.818 -7.774 -1.154 -0.062 H23 0UX 52 0UX H24 H24 H 0 1 N N N 11.071 18.833 15.919 -7.149 0.118 -2.096 H24 0UX 53 0UX H25 H25 H 0 1 N N N 12.857 17.206 16.563 -4.839 0.991 -2.318 H25 0UX 54 0UX H26 H26 H 0 1 N N N 11.635 17.332 17.873 -4.855 -0.789 -2.343 H26 0UX 55 0UX H27 H27 H 0 1 N N N 9.332 17.820 17.358 -6.530 2.236 -0.965 H27 0UX 56 0UX H28 H28 H 0 1 N N N 8.763 17.960 15.660 -7.751 1.344 -0.026 H28 0UX 57 0UX H29 H29 H 0 1 N N N 10.013 15.537 18.261 -3.652 1.290 1.197 H29 0UX 58 0UX H30 H30 H 0 1 N N N 9.936 14.120 17.160 -4.136 2.205 -0.251 H30 0UX 59 0UX H31 H31 H 0 1 N N N 8.575 15.933 14.248 -7.071 0.060 2.006 H31 0UX 60 0UX H32 H32 H 0 1 N N N 9.132 14.351 14.892 -5.366 0.037 2.515 H32 0UX 61 0UX H33 H33 H 0 1 N N N 8.113 15.786 16.668 -5.946 2.197 1.444 H33 0UX 62 # 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 0UX C16 C17 SING N N 1 0UX C16 C22 SING N N 2 0UX C16 C15 SING N N 3 0UX C17 C18 SING N N 4 0UX C13 N6 SING N N 5 0UX C22 C23 SING N N 6 0UX C15 C14 SING N N 7 0UX N6 C12 SING N N 8 0UX C18 C20 SING N N 9 0UX C18 C19 SING N N 10 0UX C23 C20 SING N N 11 0UX C23 C21 SING N N 12 0UX C14 C19 SING N N 13 0UX C14 C21 SING N N 14 0UX C14 C11 SING N N 15 0UX C12 N7 DOUB Y N 16 0UX C12 N5 SING Y N 17 0UX N4 C11 SING N N 18 0UX N4 C10 SING N N 19 0UX N7 C7 SING Y N 20 0UX N5 C6 SING Y N 21 0UX C10 C9 SING N N 22 0UX C7 C6 DOUB Y N 23 0UX C7 C8 SING Y N 24 0UX C9 C8 SING N N 25 0UX C6 C5 SING Y N 26 0UX C8 C3 DOUB Y N 27 0UX C5 C2 DOUB Y N 28 0UX C3 C2 SING Y N 29 0UX C3 N2 SING N N 30 0UX C2 C1 SING N N 31 0UX N2 C4 DOUB N N 32 0UX C1 O1 DOUB N N 33 0UX C1 N1 SING N N 34 0UX C4 N1 SING N N 35 0UX C4 N3 SING N N 36 0UX N1 H1 SING N N 37 0UX N3 H2 SING N N 38 0UX N3 H3 SING N N 39 0UX C5 H4 SING N N 40 0UX C9 H5 SING N N 41 0UX C9 H6 SING N N 42 0UX C10 H7 SING N N 43 0UX C10 H8 SING N N 44 0UX N4 H9 SING N N 45 0UX C11 H11 SING N N 46 0UX C11 H12 SING N N 47 0UX N5 H13 SING N N 48 0UX N6 H14 SING N N 49 0UX C13 H15 SING N N 50 0UX C13 H16 SING N N 51 0UX C13 H17 SING N N 52 0UX C15 H19 SING N N 53 0UX C15 H20 SING N N 54 0UX C16 H21 SING N N 55 0UX C17 H22 SING N N 56 0UX C17 H23 SING N N 57 0UX C18 H24 SING N N 58 0UX C19 H25 SING N N 59 0UX C19 H26 SING N N 60 0UX C20 H27 SING N N 61 0UX C20 H28 SING N N 62 0UX C21 H29 SING N N 63 0UX C21 H30 SING N N 64 0UX C22 H31 SING N N 65 0UX C22 H32 SING N N 66 0UX C23 H33 SING N N 67 # 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 0UX SMILES ACDLabs 12.01 "O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC46CC5CC(C4)CC(C5)C6)NC" 0UX InChI InChI 1.03 "InChI=1S/C23H31N7O/c1-25-22-27-17-7-16-18(28-21(24)30-20(16)31)15(19(17)29-22)2-3-26-11-23-8-12-4-13(9-23)6-14(5-12)10-23/h7,12-14,26H,2-6,8-11H2,1H3,(H2,25,27,29)(H3,24,28,30,31)/t12-,13+,14-,23-" 0UX InChIKey InChI 1.03 HJDZMDZEUQKVPL-CAUGRDAOSA-N 0UX SMILES_CANONICAL CACTVS 3.370 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N" 0UX SMILES CACTVS 3.370 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N" 0UX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNc1[nH]c2cc3c(c(c2n1)CCNCC45CC6CC(C4)CC(C6)C5)N=C(NC3=O)N" 0UX SMILES "OpenEye OEToolkits" 1.7.6 "CNc1[nH]c2cc3c(c(c2n1)CCNCC45CC6CC(C4)CC(C6)C5)N=C(NC3=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 0UX "SYSTEMATIC NAME" ACDLabs 12.01 "6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 0UX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-(1-adamantylmethylamino)ethyl]-6-azanyl-2-(methylamino)-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 0UX "Create component" 2012-06-25 RCSB 0UX "Initial release" 2013-07-24 RCSB #