data_2YO # _chem_comp.id 2YO _chem_comp.name "2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-24 _chem_comp.pdbx_modified_date 2014-07-03 _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 312.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YO _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 4Q4P _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 2YO O O O 0 1 N N N 109.046 18.454 24.130 6.144 -1.654 -0.313 O 2YO 1 2YO C1 C1 C 0 1 N N N 107.963 18.105 23.667 5.726 -0.523 -0.139 C1 2YO 2 2YO N1 N1 N 0 1 N N N 106.883 17.785 24.480 6.572 0.519 -0.027 N1 2YO 3 2YO C2 C2 C 0 1 Y N N 107.699 18.035 22.228 4.279 -0.255 -0.052 C2 2YO 4 2YO C15 C15 C 0 1 Y N N 106.402 17.700 21.787 3.868 1.080 0.149 C15 2YO 5 2YO N6 N6 N 0 1 N N N 105.417 17.391 22.721 4.842 2.058 0.254 N6 2YO 6 2YO C C C 0 1 N N N 105.660 17.437 24.043 6.144 1.736 0.159 C 2YO 7 2YO C14 C14 C 0 1 Y N N 106.095 17.745 20.423 2.521 1.385 0.238 C14 2YO 8 2YO C13 C13 C 0 1 Y N N 107.075 18.125 19.502 1.581 0.373 0.127 C13 2YO 9 2YO C4 C4 C 0 1 Y N N 108.361 18.424 19.950 1.985 -0.962 -0.075 C4 2YO 10 2YO C3 C3 C 0 1 Y N N 108.671 18.381 21.292 3.339 -1.272 -0.164 C3 2YO 11 2YO N5 N5 N 0 1 Y N N 106.999 18.316 18.124 0.198 0.352 0.169 N5 2YO 12 2YO C5 C5 C 0 1 Y N N 108.215 18.707 17.782 -0.195 -0.946 -0.001 C5 2YO 13 2YO N2 N2 N 0 1 Y N N 109.075 18.780 18.822 0.854 -1.715 -0.143 N2 2YO 14 2YO N3 N3 N 0 1 N N N 108.621 19.012 16.547 -1.503 -1.380 -0.019 N3 2YO 15 2YO C6 C6 C 0 1 N N N 107.721 18.992 15.408 -2.597 -0.420 0.153 C6 2YO 16 2YO C7 C7 C 0 1 N N N 108.455 19.121 14.092 -3.936 -1.156 0.093 C7 2YO 17 2YO N4 N4 N 0 1 N N N 107.539 19.094 12.908 -5.032 -0.193 0.265 N4 2YO 18 2YO C12 C12 C 0 1 N N N 108.286 18.764 11.658 -6.315 -0.884 0.451 C12 2YO 19 2YO C11 C11 C 0 1 N N N 107.344 18.661 10.483 -7.406 0.141 0.771 C11 2YO 20 2YO C10 C10 C 0 1 N N N 106.557 19.942 10.296 -7.508 1.146 -0.380 C10 2YO 21 2YO C9 C9 C 0 1 N N N 105.854 20.332 11.581 -6.146 1.816 -0.584 C9 2YO 22 2YO C8 C8 C 0 1 N N N 106.818 20.393 12.745 -5.092 0.743 -0.864 C8 2YO 23 2YO H1 H1 H 0 1 N N N 104.507 17.128 22.401 4.584 2.982 0.392 H1 2YO 24 2YO H2 H2 H 0 1 N N N 104.878 17.196 24.748 6.874 2.527 0.246 H2 2YO 25 2YO H3 H3 H 0 1 N N N 105.103 17.487 20.083 2.205 2.405 0.392 H3 2YO 26 2YO H4 H4 H 0 1 N N N 109.673 18.617 21.620 3.656 -2.293 -0.318 H4 2YO 27 2YO H5 H5 H 0 1 N N N 106.206 18.187 17.529 -0.385 1.117 0.297 H5 2YO 28 2YO H7 H7 H 0 1 N N N 109.359 18.373 16.330 -1.700 -2.321 -0.145 H7 2YO 29 2YO H8 H8 H 0 1 N N N 107.014 19.829 15.502 -2.497 0.075 1.118 H8 2YO 30 2YO H9 H9 H 0 1 N N N 107.167 18.042 15.412 -2.555 0.324 -0.643 H9 2YO 31 2YO H10 H10 H 0 1 N N N 109.167 18.287 14.004 -4.036 -1.651 -0.873 H10 2YO 32 2YO H11 H11 H 0 1 N N N 109.005 20.074 14.089 -3.978 -1.900 0.889 H11 2YO 33 2YO H13 H13 H 0 1 N N N 108.804 17.803 11.790 -6.576 -1.418 -0.463 H13 2YO 34 2YO H14 H14 H 0 1 N N N 109.025 19.554 11.460 -6.230 -1.593 1.274 H14 2YO 35 2YO H15 H15 H 0 1 N N N 106.643 17.832 10.657 -8.361 -0.370 0.893 H15 2YO 36 2YO H16 H16 H 0 1 N N N 107.928 18.462 9.572 -7.153 0.665 1.692 H16 2YO 37 2YO H17 H17 H 0 1 N N N 107.245 20.748 10.002 -7.799 0.627 -1.293 H17 2YO 38 2YO H18 H18 H 0 1 N N N 105.807 19.793 9.505 -8.254 1.903 -0.136 H18 2YO 39 2YO H19 H19 H 0 1 N N N 105.391 21.321 11.449 -6.201 2.503 -1.429 H19 2YO 40 2YO H20 H20 H 0 1 N N N 105.074 19.588 11.802 -5.874 2.368 0.316 H20 2YO 41 2YO H21 H21 H 0 1 N N N 107.552 21.192 12.564 -4.119 1.216 -0.996 H21 2YO 42 2YO H22 H22 H 0 1 N N N 106.258 20.612 13.666 -5.358 0.201 -1.772 H22 2YO 43 # 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 2YO C10 C11 SING N N 1 2YO C10 C9 SING N N 2 2YO C11 C12 SING N N 3 2YO C9 C8 SING N N 4 2YO C12 N4 SING N N 5 2YO C8 N4 SING N N 6 2YO N4 C7 SING N N 7 2YO C7 C6 SING N N 8 2YO C6 N3 SING N N 9 2YO N3 C5 SING N N 10 2YO C5 N5 SING Y N 11 2YO C5 N2 DOUB Y N 12 2YO N5 C13 SING Y N 13 2YO N2 C4 SING Y N 14 2YO C13 C4 DOUB Y N 15 2YO C13 C14 SING Y N 16 2YO C4 C3 SING Y N 17 2YO C14 C15 DOUB Y N 18 2YO C3 C2 DOUB Y N 19 2YO C15 C2 SING Y N 20 2YO C15 N6 SING N N 21 2YO C2 C1 SING N N 22 2YO N6 C SING N N 23 2YO C1 O DOUB N N 24 2YO C1 N1 SING N N 25 2YO C N1 DOUB N N 26 2YO N6 H1 SING N N 27 2YO C H2 SING N N 28 2YO C14 H3 SING N N 29 2YO C3 H4 SING N N 30 2YO N5 H5 SING N N 31 2YO N3 H7 SING N N 32 2YO C6 H8 SING N N 33 2YO C6 H9 SING N N 34 2YO C7 H10 SING N N 35 2YO C7 H11 SING N N 36 2YO C12 H13 SING N N 37 2YO C12 H14 SING N N 38 2YO C11 H15 SING N N 39 2YO C11 H16 SING N N 40 2YO C10 H17 SING N N 41 2YO C10 H18 SING N N 42 2YO C9 H19 SING N N 43 2YO C9 H20 SING N N 44 2YO C8 H21 SING N N 45 2YO C8 H22 SING N N 46 # 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 2YO SMILES ACDLabs 12.01 "O=C4N=CNc2c4cc3nc(NCCN1CCCCC1)nc3c2" 2YO InChI InChI 1.03 "InChI=1S/C16H20N6O/c23-15-11-8-13-14(9-12(11)18-10-19-15)21-16(20-13)17-4-7-22-5-2-1-3-6-22/h8-10H,1-7H2,(H2,17,20,21)(H,18,19,23)" 2YO InChIKey InChI 1.03 NFLZHTAOFKJMSG-UHFFFAOYSA-N 2YO SMILES_CANONICAL CACTVS 3.385 "O=C1N=CNc2cc3[nH]c(NCCN4CCCCC4)nc3cc12" 2YO SMILES CACTVS 3.385 "O=C1N=CNc2cc3[nH]c(NCCN4CCCCC4)nc3cc12" 2YO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC=NC2=O" 2YO SMILES "OpenEye OEToolkits" 1.7.6 "c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC=NC2=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 2YO "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 2YO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-piperidin-1-ylethylamino)-3,5-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 2YO "Create component" 2014-04-24 RCSB 2YO "Initial release" 2014-07-08 RCSB #