data_2YV # _chem_comp.id 2YV _chem_comp.name "6-amino-2-[(2-phenylethyl)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 "C17 H16 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-29 _chem_comp.pdbx_modified_date 2015-05-15 _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 320.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YV _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 4Q8T _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 2YV C1 C1 C 0 1 Y N N 17.310 18.046 22.203 -3.416 0.695 -0.003 C1 2YV 1 2YV C2 C2 C 0 1 Y N N 18.284 18.454 21.303 -2.068 1.049 -0.002 C2 2YV 2 2YV C3 C3 C 0 1 Y N N 18.017 18.440 19.940 -1.105 0.061 -0.002 C3 2YV 3 2YV C4 C4 C 0 1 Y N N 16.768 18.001 19.481 -1.476 -1.301 -0.003 C4 2YV 4 2YV C5 C5 C 0 1 Y N N 15.795 17.590 20.390 -2.824 -1.660 -0.003 C5 2YV 5 2YV C6 C6 C 0 1 Y N N 16.072 17.606 21.756 -3.799 -0.670 0.002 C6 2YV 6 2YV C7 C7 C 0 1 N N N 17.562 18.071 23.662 -4.476 1.710 -0.002 C7 2YV 7 2YV O8 O8 O 0 1 N N N 18.655 18.456 24.128 -4.211 2.899 -0.002 O8 2YV 8 2YV N9 N9 N 0 1 N N N 15.140 17.205 22.659 -5.120 -0.984 0.002 N9 2YV 9 2YV C10 C10 C 0 1 N N N 15.380 17.259 23.990 -6.043 -0.057 0.007 C10 2YV 10 2YV N11 N11 N 0 1 N N N 14.412 16.869 24.859 -7.360 -0.445 0.007 N11 2YV 11 2YV N12 N12 N 0 1 N N N 16.571 17.681 24.481 -5.759 1.279 -0.003 N12 2YV 12 2YV N13 N13 N 0 1 Y N N 18.775 18.786 18.866 0.283 0.080 -0.001 N13 2YV 13 2YV N14 N14 N 0 1 Y N N 16.755 18.095 18.128 -0.328 -2.025 -0.002 N14 2YV 14 2YV C15 C15 C 0 1 Y N N 17.974 18.562 17.817 0.705 -1.217 -0.001 C15 2YV 15 2YV N16 N16 N 0 1 N N N 18.393 18.794 16.554 2.022 -1.620 -0.001 N16 2YV 16 2YV C17 C17 C 0 1 N N N 17.478 18.963 15.436 3.093 -0.621 -0.000 C17 2YV 17 2YV C18 C18 C 0 1 N N N 18.201 19.695 14.304 4.450 -1.328 -0.001 C18 2YV 18 2YV C19 C19 C 0 1 Y N N 16.172 19.671 10.515 7.574 1.586 0.002 C19 2YV 19 2YV C20 C20 C 0 1 Y N N 17.130 18.705 10.800 7.068 1.113 1.199 C20 2YV 20 2YV C21 C21 C 0 1 Y N N 17.781 18.717 12.028 6.057 0.170 1.198 C21 2YV 21 2YV C22 C22 C 0 1 Y N N 17.472 19.687 12.978 5.552 -0.300 0.000 C22 2YV 22 2YV C23 C23 C 0 1 Y N N 16.518 20.658 12.689 6.058 0.172 -1.196 C23 2YV 23 2YV C24 C24 C 0 1 Y N N 15.865 20.646 11.459 7.069 1.115 -1.195 C24 2YV 24 2YV H1 H1 H 0 1 N N N 19.248 18.782 21.662 -1.779 2.089 -0.001 H1 2YV 25 2YV H2 H2 H 0 1 N N N 14.829 17.260 20.037 -3.108 -2.702 -0.004 H2 2YV 26 2YV H3 H3 H 0 1 N N N 13.531 16.545 24.514 -7.588 -1.388 0.003 H3 2YV 27 2YV H4 H4 H 0 1 N N N 14.580 16.905 25.844 -8.063 0.224 0.010 H4 2YV 28 2YV H5 H5 H 0 1 N N N 16.714 17.702 25.470 -6.483 1.924 -0.002 H5 2YV 29 2YV H6 H6 H 0 1 N N N 19.714 19.129 18.861 0.848 0.869 0.000 H6 2YV 30 2YV H8 H8 H 0 1 N N N 18.983 18.024 16.313 2.240 -2.565 -0.002 H8 2YV 31 2YV H9 H9 H 0 1 N N N 16.607 19.552 15.759 3.009 0.004 -0.890 H9 2YV 32 2YV H10 H10 H 0 1 N N N 17.143 17.977 15.082 3.008 0.002 0.890 H10 2YV 33 2YV H11 H11 H 0 1 N N N 19.181 19.218 14.159 4.534 -1.952 0.889 H11 2YV 34 2YV H12 H12 H 0 1 N N N 18.344 20.742 14.610 4.535 -1.951 -0.891 H12 2YV 35 2YV H13 H13 H 0 1 N N N 15.666 19.665 9.561 8.360 2.326 0.003 H13 2YV 36 2YV H14 H14 H 0 1 N N N 17.368 17.947 10.069 7.463 1.481 2.135 H14 2YV 37 2YV H15 H15 H 0 1 N N N 18.530 17.970 12.246 5.663 -0.199 2.133 H15 2YV 38 2YV H16 H16 H 0 1 N N N 16.284 21.420 13.418 5.663 -0.196 -2.132 H16 2YV 39 2YV H17 H17 H 0 1 N N N 15.119 21.395 11.237 7.464 1.484 -2.130 H17 2YV 40 # 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 2YV C19 C20 DOUB Y N 1 2YV C19 C24 SING Y N 2 2YV C20 C21 SING Y N 3 2YV C24 C23 DOUB Y N 4 2YV C21 C22 DOUB Y N 5 2YV C23 C22 SING Y N 6 2YV C22 C18 SING N N 7 2YV C18 C17 SING N N 8 2YV C17 N16 SING N N 9 2YV N16 C15 SING N N 10 2YV C15 N14 DOUB Y N 11 2YV C15 N13 SING Y N 12 2YV N14 C4 SING Y N 13 2YV N13 C3 SING Y N 14 2YV C4 C3 DOUB Y N 15 2YV C4 C5 SING Y N 16 2YV C3 C2 SING Y N 17 2YV C5 C6 DOUB Y N 18 2YV C2 C1 DOUB Y N 19 2YV C6 C1 SING Y N 20 2YV C6 N9 SING N N 21 2YV C1 C7 SING N N 22 2YV N9 C10 DOUB N N 23 2YV C7 O8 DOUB N N 24 2YV C7 N12 SING N N 25 2YV C10 N12 SING N N 26 2YV C10 N11 SING N N 27 2YV C2 H1 SING N N 28 2YV C5 H2 SING N N 29 2YV N11 H3 SING N N 30 2YV N11 H4 SING N N 31 2YV N12 H5 SING N N 32 2YV N13 H6 SING N N 33 2YV N16 H8 SING N N 34 2YV C17 H9 SING N N 35 2YV C17 H10 SING N N 36 2YV C18 H11 SING N N 37 2YV C18 H12 SING N N 38 2YV C19 H13 SING N N 39 2YV C20 H14 SING N N 40 2YV C21 H15 SING N N 41 2YV C23 H16 SING N N 42 2YV C24 H17 SING N N 43 # 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 2YV SMILES ACDLabs 12.01 "O=C2c3cc1nc(nc1cc3N=C(N)N2)NCCc4ccccc4" 2YV InChI InChI 1.03 "InChI=1S/C17H16N6O/c18-16-20-12-9-14-13(8-11(12)15(24)23-16)21-17(22-14)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,19,21,22)(H3,18,20,23,24)" 2YV InChIKey InChI 1.03 IGMWKNNADHYQOB-UHFFFAOYSA-N 2YV SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2cc3nc(NCCc4ccccc4)[nH]c3cc2C(=O)N1" 2YV SMILES CACTVS 3.385 "NC1=Nc2cc3nc(NCCc4ccccc4)[nH]c3cc2C(=O)N1" 2YV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N" 2YV SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)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 2YV "SYSTEMATIC NAME" ACDLabs 12.01 "6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 2YV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-azanyl-2-(2-phenylethylamino)-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 2YV "Create component" 2014-04-29 RCSB 2YV "Initial release" 2015-05-20 RCSB #