data_2WU # _chem_comp.id 2WU _chem_comp.name "6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-21 _chem_comp.pdbx_modified_date 2014-07-11 _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 230.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WU _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 4PUL _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 2WU N1 N1 N 0 1 Y N N 106.735 18.433 17.634 2.633 0.955 0.004 N1 2WU 1 2WU N3 N3 N 0 1 Y N N 108.779 18.895 18.418 2.500 -1.233 0.001 N3 2WU 2 2WU C4 C4 C 0 1 Y N N 107.960 18.833 17.344 3.330 -0.221 -0.000 C4 2WU 3 2WU C5 C5 C 0 1 N N N 107.499 19.136 14.958 5.532 0.883 -0.007 C5 2WU 4 2WU C6 C6 C 0 1 Y N N 108.026 18.524 19.515 1.219 -0.773 -0.000 C6 2WU 5 2WU C7 C7 C 0 1 Y N N 108.288 18.461 20.870 -0.017 -1.411 0.001 C7 2WU 6 2WU C8 C8 C 0 1 Y N N 107.282 18.099 21.761 -1.181 -0.649 -0.001 C8 2WU 7 2WU C10 C10 C 0 1 N N N 105.182 17.468 23.429 -3.433 0.897 -0.003 C10 2WU 8 2WU C1 C1 C 0 1 Y N N 106.009 17.764 21.270 -1.111 0.767 -0.004 C1 2WU 9 2WU C2 C2 C 0 1 Y N N 105.750 17.821 19.892 0.131 1.397 0.018 C2 2WU 10 2WU C3 C3 C 0 1 Y N N 106.759 18.222 19.015 1.286 0.636 0.008 C3 2WU 11 2WU N2 N2 N 0 1 N N N 108.362 19.177 16.123 4.705 -0.326 -0.005 N2 2WU 12 2WU C9 C9 C 0 1 N N N 107.500 18.115 23.215 -2.510 -1.276 -0.000 C9 2WU 13 2WU O1 O1 O 0 1 N N N 108.562 18.414 23.752 -2.635 -2.487 0.002 O1 2WU 14 2WU N4 N4 N 0 1 N N N 106.399 17.787 23.962 -3.588 -0.460 -0.002 N4 2WU 15 2WU N5 N5 N 0 1 N N N 104.187 17.227 24.283 -4.559 1.684 -0.004 N5 2WU 16 2WU N6 N6 N 0 1 N N N 104.957 17.432 22.118 -2.264 1.483 -0.005 N6 2WU 17 2WU H1 H1 H 0 1 N N N 105.965 18.309 17.008 3.013 1.848 0.007 H1 2WU 18 2WU H3 H3 H 0 1 N N N 108.062 19.466 14.072 5.316 1.472 0.885 H3 2WU 19 2WU H4 H4 H 0 1 N N N 107.141 18.107 14.803 6.585 0.603 -0.011 H4 2WU 20 2WU H5 H5 H 0 1 N N N 106.639 19.803 15.115 5.309 1.474 -0.896 H5 2WU 21 2WU H6 H6 H 0 1 N N N 109.276 18.693 21.239 -0.073 -2.489 0.002 H6 2WU 22 2WU H7 H7 H 0 1 N N N 104.775 17.556 19.512 0.192 2.475 0.016 H7 2WU 23 2WU H8 H8 H 0 1 N N N 109.136 18.581 15.911 5.125 -1.201 -0.008 H8 2WU 24 2WU H9 H9 H 0 1 N N N 106.492 17.781 24.958 -4.480 -0.842 -0.001 H9 2WU 25 2WU H10 H10 H 0 1 N N N 103.272 17.019 23.938 -5.438 1.273 -0.004 H10 2WU 26 2WU H11 H11 H 0 1 N N N 104.356 17.254 25.268 -4.475 2.650 -0.005 H11 2WU 27 # 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 2WU C5 N2 SING N N 1 2WU N2 C4 SING N N 2 2WU C4 N1 SING Y N 3 2WU C4 N3 DOUB Y N 4 2WU N1 C3 SING Y N 5 2WU N3 C6 SING Y N 6 2WU C3 C6 DOUB Y N 7 2WU C3 C2 SING Y N 8 2WU C6 C7 SING Y N 9 2WU C2 C1 DOUB Y N 10 2WU C7 C8 DOUB Y N 11 2WU C1 C8 SING Y N 12 2WU C1 N6 SING N N 13 2WU C8 C9 SING N N 14 2WU N6 C10 DOUB N N 15 2WU C9 O1 DOUB N N 16 2WU C9 N4 SING N N 17 2WU C10 N4 SING N N 18 2WU C10 N5 SING N N 19 2WU N1 H1 SING N N 20 2WU C5 H3 SING N N 21 2WU C5 H4 SING N N 22 2WU C5 H5 SING N N 23 2WU C7 H6 SING N N 24 2WU C2 H7 SING N N 25 2WU N2 H8 SING N N 26 2WU N4 H9 SING N N 27 2WU N5 H10 SING N N 28 2WU N5 H11 SING N N 29 # 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 2WU SMILES ACDLabs 12.01 "O=C2c3cc1nc(NC)nc1cc3N=C(N)N2" 2WU InChI InChI 1.03 "InChI=1S/C10H10N6O/c1-12-10-14-6-2-4-5(3-7(6)15-10)13-9(11)16-8(4)17/h2-3H,1H3,(H2,12,14,15)(H3,11,13,16,17)" 2WU InChIKey InChI 1.03 MRAWGMPHZYODAJ-UHFFFAOYSA-N 2WU SMILES_CANONICAL CACTVS 3.385 "CNc1[nH]c2cc3N=C(N)NC(=O)c3cc2n1" 2WU SMILES CACTVS 3.385 "CNc1[nH]c2cc3N=C(N)NC(=O)c3cc2n1" 2WU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)N" 2WU SMILES "OpenEye OEToolkits" 1.7.6 "CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)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 2WU "SYSTEMATIC NAME" ACDLabs 12.01 "6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 2WU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-azanyl-2-(methylamino)-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 2WU "Create component" 2014-03-21 RCSB 2WU "Initial release" 2014-07-16 RCSB #