data_28Y # _chem_comp.id 28Y _chem_comp.name "3H-imidazo[2,1-b]purin-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N2,3-ethenoguanine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-11 _chem_comp.pdbx_modified_date 2021-03-13 _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 175.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28Y _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 4MEJ _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 28Y C4 C4 C 0 1 Y N N 2.180 -4.540 -25.061 -0.422 0.875 -0.001 C4 28Y 1 28Y C5 C5 C 0 1 Y N N 2.270 -5.823 -24.544 -1.314 -0.187 -0.001 C5 28Y 2 28Y C6 C6 C 0 1 N N N 1.693 -6.133 -23.320 -0.823 -1.512 -0.000 C6 28Y 3 28Y C8 C8 C 0 1 Y N N 3.287 -5.768 -26.441 -2.419 1.707 -0.001 C8 28Y 4 28Y N1 N1 N 0 1 N N N 1.017 -5.147 -22.601 0.507 -1.730 0.001 N1 28Y 5 28Y N2 N2 N 0 1 Y N N 0.364 -2.747 -22.680 2.711 -0.639 0.000 N2 28Y 6 28Y N3 N3 N 0 1 Y N N 1.506 -3.548 -24.351 0.941 0.614 -0.000 N3 28Y 7 28Y O6 O6 O 0 1 N N N 1.779 -7.275 -22.872 -1.598 -2.452 0.000 O6 28Y 8 28Y N7 N7 N 0 1 Y N N 2.955 -6.550 -25.415 -2.578 0.370 -0.001 N7 28Y 9 28Y N9 N9 N 0 1 Y N N 2.815 -4.540 -26.227 -1.144 2.000 0.004 N9 28Y 10 28Y CAD CAD C 0 1 Y N N 1.261 -2.265 -24.594 2.043 1.435 -0.001 CAD 28Y 11 28Y CAB CAB C 0 1 Y N N 0.569 -1.778 -23.567 3.126 0.637 -0.001 CAB 28Y 12 28Y C2 C2 C 0 1 Y N N 0.928 -3.857 -23.125 1.396 -0.671 0.001 C2 28Y 13 28Y H1 H1 H 0 1 N N N 3.849 -6.080 -27.309 -3.223 2.429 0.001 H1 28Y 14 28Y H2 H2 H 0 1 N N N 0.600 -5.363 -21.718 0.844 -2.640 0.002 H2 28Y 15 28Y H3 H3 H 0 1 N N N 3.183 -7.519 -25.319 -3.420 -0.112 -0.005 H3 28Y 16 28Y H5 H5 H 0 1 N N N 1.569 -1.714 -25.471 2.040 2.515 -0.002 H5 28Y 17 28Y H6 H6 H 0 1 N N N 0.228 -0.758 -23.469 4.154 0.967 -0.001 H6 28Y 18 # # 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 28Y C8 N9 DOUB Y N 1 28Y C8 N7 SING Y N 2 28Y N9 C4 SING Y N 3 28Y N7 C5 SING Y N 4 28Y C4 C5 DOUB Y N 5 28Y C4 N3 SING N N 6 28Y CAD N3 SING Y N 7 28Y CAD CAB DOUB Y N 8 28Y C5 C6 SING N N 9 28Y N3 C2 SING Y N 10 28Y CAB N2 SING Y N 11 28Y C6 O6 DOUB N N 12 28Y C6 N1 SING N N 13 28Y C2 N2 DOUB Y N 14 28Y C2 N1 SING N N 15 28Y C8 H1 SING N N 16 28Y N1 H2 SING N N 17 28Y N7 H3 SING N N 18 28Y CAD H5 SING N N 19 28Y CAB H6 SING N N 20 # # 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 28Y SMILES ACDLabs 12.01 "O=C3c1c(ncn1)n2c(ncc2)N3" 28Y InChI InChI 1.03 "InChI=1S/C7H5N5O/c13-6-4-5(10-3-9-4)12-2-1-8-7(12)11-6/h1-3H,(H,9,10)(H,8,11,13)" 28Y InChIKey InChI 1.03 OSXKHFTZRHDUJN-UHFFFAOYSA-N 28Y SMILES_CANONICAL CACTVS 3.385 O=C1Nc2nccn2c3nc[nH]c13 28Y SMILES CACTVS 3.385 O=C1Nc2nccn2c3nc[nH]c13 28Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cn-2c(n1)NC(=O)c3c2nc[nH]3" 28Y SMILES "OpenEye OEToolkits" 1.7.6 "c1cn-2c(n1)NC(=O)c3c2nc[nH]3" # # 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 28Y "SYSTEMATIC NAME" ACDLabs 12.01 "3H-imidazo[2,1-b]purin-4(5H)-one" 28Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3,5-dihydroimidazo[2,1-b]purin-4-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 28Y "Create component" 2013-09-11 RCSB 28Y "Initial release" 2014-10-15 RCSB 28Y "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 28Y _pdbx_chem_comp_synonyms.name "N2,3-ethenoguanine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##