data_0EV # _chem_comp.id 0EV _chem_comp.name "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 H32 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-09 _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 444.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0EV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4GH3 _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 0EV C1 C1 C 0 1 N N N 13.032 14.832 17.952 -0.547 3.836 0.716 C1 0EV 1 0EV N1 N1 N 0 1 N N N 14.391 15.097 17.459 -0.806 2.895 -0.381 N1 0EV 2 0EV C2 C2 C 0 1 N N N 15.342 15.251 18.564 -1.404 1.651 0.123 C2 0EV 3 0EV C3 C3 C 0 1 N N N 15.197 16.629 19.228 -1.658 0.697 -1.046 C3 0EV 4 0EV C4 C4 C 0 1 Y N N 16.505 17.126 19.801 -2.271 -0.579 -0.529 C4 0EV 5 0EV C5 C5 C 0 1 Y N N 16.781 17.086 21.191 -3.654 -0.701 -0.433 C5 0EV 6 0EV N2 N2 N 0 1 N N N 15.754 16.676 22.063 -4.480 0.314 -0.799 N2 0EV 7 0EV C6 C6 C 0 1 N N N 16.000 16.642 23.329 -5.770 0.207 -0.712 C6 0EV 8 0EV N3 N3 N 0 1 N N N 17.190 17.005 23.883 -6.399 -0.910 -0.257 N3 0EV 9 0EV C7 C7 C 0 1 N N N 18.267 17.414 23.133 -5.687 -1.990 0.139 C7 0EV 10 0EV C8 C8 C 0 1 Y N N 18.065 17.416 21.672 -4.222 -1.905 0.054 C8 0EV 11 0EV C9 C9 C 0 1 Y N N 19.107 17.817 20.825 -3.407 -2.963 0.437 C9 0EV 12 0EV C10 C10 C 0 1 Y N N 18.842 17.871 19.449 -2.024 -2.832 0.339 C10 0EV 13 0EV C11 C11 C 0 1 Y N N 17.581 17.527 18.985 -1.462 -1.636 -0.153 C11 0EV 14 0EV N4 N4 N 0 1 Y N N 17.677 17.694 17.625 -0.090 -1.819 -0.127 N4 0EV 15 0EV C12 C12 C 0 1 Y N N 18.931 18.142 17.323 0.144 -3.074 0.361 C12 0EV 16 0EV N5 N5 N 0 1 Y N N 19.643 18.292 18.418 -0.991 -3.669 0.628 N5 0EV 17 0EV N6 N6 N 0 1 N N N 19.307 18.366 16.053 1.391 -3.633 0.540 N6 0EV 18 0EV C13 C13 C 0 1 N N N 18.463 18.223 14.879 2.593 -2.869 0.197 C13 0EV 19 0EV O1 O1 O 0 1 N N N 19.335 17.685 23.669 -6.239 -2.996 0.548 O1 0EV 20 0EV H1 H1 H 0 1 N N N 13.086 14.291 18.908 -1.485 4.077 1.217 H1 0EV 21 0EV H2 H2 H 0 1 N N N 12.501 15.784 18.099 0.140 3.383 1.430 H2 0EV 22 0EV H3 H3 H 0 1 N N N 14.683 14.333 16.883 -1.389 3.315 -1.089 H3 0EV 23 0EV H5 H5 H 0 1 N N N 15.152 14.469 19.314 -0.722 1.182 0.833 H5 0EV 24 0EV H6 H6 H 0 1 N N N 16.365 15.145 18.175 -2.347 1.876 0.620 H6 0EV 25 0EV H7 H7 H 0 1 N N N 14.843 17.349 18.476 -2.339 1.166 -1.756 H7 0EV 26 0EV H8 H8 H 0 1 N N N 14.459 16.555 20.041 -0.715 0.471 -1.543 H8 0EV 27 0EV H9 H9 H 0 1 N N N 15.215 16.305 23.990 -6.376 1.047 -1.017 H9 0EV 28 0EV H10 H10 H 0 1 N N N 17.284 16.973 24.878 -7.368 -0.932 -0.215 H10 0EV 29 0EV H11 H11 H 0 1 N N N 20.079 18.075 21.218 -3.842 -3.879 0.808 H11 0EV 30 0EV H12 H12 H 0 1 N N N 16.948 17.517 16.964 0.581 -1.176 -0.404 H12 0EV 31 0EV H14 H14 H 0 1 N N N 20.082 17.754 15.896 1.473 -4.533 0.892 H14 0EV 32 0EV H15 H15 H 0 1 N N N 17.805 19.095 15.011 2.569 -2.610 -0.862 H15 0EV 33 0EV H16 H16 H 0 1 N N N 19.199 18.435 14.089 2.625 -1.957 0.793 H16 0EV 34 0EV C14 C14 C 0 1 N N N ? ? ? 0.074 5.117 0.153 C14 0EV 35 0EV C15 C15 C 0 1 N N N ? ? ? 0.228 6.145 1.276 C15 0EV 36 0EV C16 C16 C 0 1 N N N ? ? ? 0.849 7.425 0.713 C16 0EV 37 0EV C17 C17 C 0 1 N N N ? ? ? 2.223 7.107 0.120 C17 0EV 38 0EV C18 C18 C 0 1 N N N ? ? ? 2.069 6.079 -1.003 C18 0EV 39 0EV C19 C19 C 0 1 N N N ? ? ? 1.448 4.799 -0.440 C19 0EV 40 0EV C20 C20 C 0 1 N N N ? ? ? 3.835 -3.713 0.488 C20 0EV 41 0EV C21 C21 C 0 1 Y N N ? ? ? 5.071 -2.927 0.135 C21 0EV 42 0EV C22 C22 C 0 1 Y N N ? ? ? 5.676 -2.126 1.086 C22 0EV 43 0EV C23 C23 C 0 1 Y N N ? ? ? 6.810 -1.405 0.762 C23 0EV 44 0EV C24 C24 C 0 1 Y N N ? ? ? 7.339 -1.484 -0.512 C24 0EV 45 0EV C25 C25 C 0 1 Y N N ? ? ? 6.734 -2.285 -1.463 C25 0EV 46 0EV C26 C26 C 0 1 Y N N ? ? ? 5.603 -3.010 -1.138 C26 0EV 47 0EV H4 H4 H 0 1 N N N ? ? ? -0.573 5.523 -0.624 H4 0EV 48 0EV H13 H13 H 0 1 N N N ? ? ? -0.751 6.371 1.699 H13 0EV 49 0EV H17 H17 H 0 1 N N N ? ? ? 0.875 5.739 2.054 H17 0EV 50 0EV H18 H18 H 0 1 N N N ? ? ? 0.202 7.831 -0.065 H18 0EV 51 0EV H19 H19 H 0 1 N N N ? ? ? 0.959 8.157 1.513 H19 0EV 52 0EV H20 H20 H 0 1 N N N ? ? ? 2.665 8.019 -0.281 H20 0EV 53 0EV H21 H21 H 0 1 N N N ? ? ? 2.870 6.701 0.898 H21 0EV 54 0EV H22 H22 H 0 1 N N N ? ? ? 1.422 6.485 -1.781 H22 0EV 55 0EV H23 H23 H 0 1 N N N ? ? ? 3.047 5.853 -1.425 H23 0EV 56 0EV H24 H24 H 0 1 N N N ? ? ? 2.094 4.393 0.338 H24 0EV 57 0EV H25 H25 H 0 1 N N N ? ? ? 1.337 4.067 -1.240 H25 0EV 58 0EV H26 H26 H 0 1 N N N ? ? ? 3.859 -3.971 1.547 H26 0EV 59 0EV H27 H27 H 0 1 N N N ? ? ? 3.802 -4.625 -0.108 H27 0EV 60 0EV H28 H28 H 0 1 N N N ? ? ? 5.262 -2.064 2.082 H28 0EV 61 0EV H29 H29 H 0 1 N N N ? ? ? 7.282 -0.779 1.505 H29 0EV 62 0EV H30 H30 H 0 1 N N N ? ? ? 8.224 -0.919 -0.765 H30 0EV 63 0EV H31 H31 H 0 1 N N N ? ? ? 7.148 -2.346 -2.459 H31 0EV 64 0EV H32 H32 H 0 1 N N N ? ? ? 5.131 -3.636 -1.881 H32 0EV 65 # 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 0EV C13 N6 SING N N 1 0EV N6 C12 SING N N 2 0EV C12 N4 SING Y N 3 0EV C12 N5 DOUB Y N 4 0EV N1 C1 SING N N 5 0EV N1 C2 SING N N 6 0EV N4 C11 SING Y N 7 0EV N5 C10 SING Y N 8 0EV C2 C3 SING N N 9 0EV C11 C10 DOUB Y N 10 0EV C11 C4 SING Y N 11 0EV C3 C4 SING N N 12 0EV C10 C9 SING Y N 13 0EV C4 C5 DOUB Y N 14 0EV C9 C8 DOUB Y N 15 0EV C5 C8 SING Y N 16 0EV C5 N2 SING N N 17 0EV C8 C7 SING N N 18 0EV N2 C6 DOUB N N 19 0EV C7 O1 DOUB N N 20 0EV C7 N3 SING N N 21 0EV C6 N3 SING N N 22 0EV C1 H1 SING N N 23 0EV C1 H2 SING N N 24 0EV N1 H3 SING N N 25 0EV C2 H5 SING N N 26 0EV C2 H6 SING N N 27 0EV C3 H7 SING N N 28 0EV C3 H8 SING N N 29 0EV C6 H9 SING N N 30 0EV N3 H10 SING N N 31 0EV C9 H11 SING N N 32 0EV N4 H12 SING N N 33 0EV N6 H14 SING N N 34 0EV C13 H15 SING N N 35 0EV C13 H16 SING N N 36 0EV C1 C14 SING N N 37 0EV C14 C15 SING N N 38 0EV C15 C16 SING N N 39 0EV C16 C17 SING N N 40 0EV C17 C18 SING N N 41 0EV C18 C19 SING N N 42 0EV C19 C14 SING N N 43 0EV C13 C20 SING N N 44 0EV C20 C21 SING N N 45 0EV C21 C22 SING Y N 46 0EV C22 C23 DOUB Y N 47 0EV C23 C24 SING Y N 48 0EV C24 C25 DOUB Y N 49 0EV C25 C26 SING Y N 50 0EV C26 C21 DOUB Y N 51 0EV C14 H4 SING N N 52 0EV C15 H13 SING N N 53 0EV C15 H17 SING N N 54 0EV C16 H18 SING N N 55 0EV C16 H19 SING N N 56 0EV C17 H20 SING N N 57 0EV C17 H21 SING N N 58 0EV C18 H22 SING N N 59 0EV C18 H23 SING N N 60 0EV C19 H24 SING N N 61 0EV C19 H25 SING N N 62 0EV C20 H26 SING N N 63 0EV C20 H27 SING N N 64 0EV C22 H28 SING N N 65 0EV C23 H29 SING N N 66 0EV C24 H30 SING N N 67 0EV C25 H31 SING N N 68 0EV C26 H32 SING N N 69 # 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 0EV SMILES ACDLabs 12.01 "O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=CN3)CCNCC5CCCCC5" 0EV InChI InChI 1.03 "InChI=1S/C26H32N6O/c33-25-21-15-22-24(32-26(31-22)28-14-11-18-7-3-1-4-8-18)20(23(21)29-17-30-25)12-13-27-16-19-9-5-2-6-10-19/h1,3-4,7-8,15,17,19,27H,2,5-6,9-14,16H2,(H2,28,31,32)(H,29,30,33)" 0EV InChIKey InChI 1.03 WJSLFMAXPWEECW-UHFFFAOYSA-N 0EV SMILES_CANONICAL CACTVS 3.370 "O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12" 0EV SMILES CACTVS 3.370 "O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12" 0EV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O" 0EV SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O" # 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 0EV "SYSTEMATIC NAME" ACDLabs 12.01 "4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 0EV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "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 0EV "Create component" 2012-08-09 RCSB 0EV "Modify formula" 2012-08-10 RCSB 0EV "Modify name" 2012-08-10 RCSB 0EV "Initial release" 2013-09-04 RCSB #