data_EA1 # _chem_comp.id EA1 _chem_comp.name "3H-IMIDAZO[2,1-I]PURINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,N6-ETHENOADENINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-07 _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 159.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EA1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PU8 _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 EA1 N7 N7 N 0 1 Y N N 116.487 8.437 47.655 1.499 0.002 -1.663 N7 EA1 1 EA1 C8 C8 C 0 1 Y N N 115.405 9.135 47.168 0.936 -0.001 -2.838 C8 EA1 2 EA1 C5 C5 C 0 1 Y N N 117.552 8.951 47.019 0.544 0.001 -0.708 C5 EA1 3 EA1 C4 C4 C 0 1 Y N N 117.042 9.993 46.125 -0.694 0.002 -1.355 C4 EA1 4 EA1 N3 N3 N 0 1 Y N N 117.900 10.778 45.270 -1.821 0.001 -0.632 N3 EA1 5 EA1 N9 N9 N 0 1 Y N N 115.728 10.088 46.232 -0.417 -0.005 -2.700 N9 EA1 6 EA1 C6 C6 C 0 1 Y N N 118.927 8.788 46.961 0.550 0.005 0.753 C6 EA1 7 EA1 N6 N6 N 0 1 Y N N 119.688 7.917 47.661 1.499 -0.001 1.666 N6 EA1 8 EA1 C11 C11 C 0 1 Y N N 121.097 8.096 47.286 0.940 -0.002 2.882 C11 EA1 9 EA1 N1 N1 N 0 1 Y N N 119.719 9.586 46.116 -0.665 -0.000 1.396 N1 EA1 10 EA1 C10 C10 C 0 1 Y N N 121.022 9.213 46.254 -0.400 -0.002 2.740 C10 EA1 11 EA1 C2 C2 C 0 1 Y N N 119.223 10.540 45.299 -1.816 0.000 0.668 C2 EA1 12 EA1 H8 H8 H 0 1 N N N 114.369 8.947 47.498 1.464 -0.002 -3.780 H8 EA1 13 EA1 HN9 HN9 H 0 1 N N N 115.120 10.730 45.723 -1.068 -0.008 -3.419 HN9 EA1 14 EA1 H11 H11 H 0 1 N N N 121.970 7.544 47.672 1.474 -0.003 3.821 H11 EA1 15 EA1 H10 H10 H 0 1 N N N 121.822 9.698 45.671 -1.130 -0.002 3.537 H10 EA1 16 EA1 H2 H2 H 0 1 N N N 119.899 11.125 44.654 -2.761 -0.000 1.191 H2 EA1 17 # # 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 EA1 N7 C8 DOUB Y N 1 EA1 N7 C5 SING Y N 2 EA1 C8 N9 SING Y N 3 EA1 C8 H8 SING N N 4 EA1 C5 C4 DOUB Y N 5 EA1 C5 C6 SING Y N 6 EA1 C4 N3 SING Y N 7 EA1 C4 N9 SING Y N 8 EA1 N3 C2 DOUB Y N 9 EA1 N9 HN9 SING N N 10 EA1 C6 N6 DOUB Y N 11 EA1 C6 N1 SING Y N 12 EA1 N6 C11 SING Y N 13 EA1 C11 C10 DOUB Y N 14 EA1 C11 H11 SING N N 15 EA1 N1 C10 SING Y N 16 EA1 N1 C2 SING Y N 17 EA1 C10 H10 SING N N 18 EA1 C2 H2 SING N N 19 # # 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 EA1 SMILES ACDLabs 10.04 "n2cnc3ncn1c(ncc1)c23" EA1 SMILES_CANONICAL CACTVS 3.341 "[nH]1cnc2c1ncn3ccnc23" EA1 SMILES CACTVS 3.341 "[nH]1cnc2c1ncn3ccnc23" EA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cn2cnc3c(c2n1)nc[nH]3" EA1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cn2cnc3c(c2n1)nc[nH]3" EA1 InChI InChI 1.03 "InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)" EA1 InChIKey InChI 1.03 OGVOXGPIHFKUGM-UHFFFAOYSA-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 EA1 "SYSTEMATIC NAME" ACDLabs 10.04 "3H-imidazo[2,1-i]purine" EA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3H-imidazo[2,1-f]purine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EA1 "Create component" 2003-07-07 RCSB EA1 "Modify descriptor" 2011-06-04 RCSB EA1 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EA1 _pdbx_chem_comp_synonyms.name "1,N6-ETHENOADENINE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##