data_HH5 # _chem_comp.id HH5 _chem_comp.name "6-iodanyl-7~{H}-purin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 I N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-06 _chem_comp.pdbx_modified_date 2019-03-15 _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 261.023 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HH5 _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 6Q4E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HH5 C4 C1 C 0 1 Y N N -1.095 -2.368 -26.048 2.130 2.684 -0.001 C4 HH5 1 HH5 C5 C2 C 0 1 Y N N 0.362 -3.417 -27.280 2.429 0.536 0.001 C5 HH5 2 HH5 N1 N1 N 0 1 N N N 2.485 -5.507 -29.035 2.488 -3.026 -0.002 N1 HH5 3 HH5 N2 N2 N 0 1 Y N N 1.037 -6.019 -27.287 0.690 -1.534 -0.002 N2 HH5 4 HH5 C3 C3 C 0 1 Y N N -0.247 -4.298 -26.371 1.041 0.773 0.002 C3 HH5 5 HH5 N3 N3 N 0 1 Y N N -1.178 -3.610 -25.601 0.889 2.146 -0.004 N3 HH5 6 HH5 C1 C4 C 0 1 Y N N 1.596 -5.083 -28.118 2.003 -1.728 -0.000 C1 HH5 7 HH5 C2 C5 C 0 1 Y N N 0.127 -5.613 -26.405 0.178 -0.313 0.000 C2 HH5 8 HH5 I1 I1 I 0 1 N N N -0.613 -6.978 -25.009 -1.897 -0.026 0.000 I1 HH5 9 HH5 N4 N4 N 0 1 Y N N -0.161 -2.183 -27.037 3.030 1.741 0.002 N4 HH5 10 HH5 N5 N5 N 0 1 Y N N 1.333 -3.755 -28.157 2.864 -0.725 0.002 N5 HH5 11 HH5 H1 H1 H 0 1 N N N -1.710 -1.566 -25.667 2.344 3.743 -0.004 H1 HH5 12 HH5 H2 H2 H 0 1 N N N 2.790 -4.731 -29.588 1.870 -3.775 -0.004 H2 HH5 13 HH5 H3 H3 H 0 1 N N N 3.271 -5.917 -28.572 3.444 -3.187 -0.001 H3 HH5 14 HH5 H4 H4 H 0 1 N N N -1.770 -3.969 -24.880 0.050 2.632 -0.010 H4 HH5 15 # # 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 HH5 N1 C1 SING N N 1 HH5 N5 C1 DOUB Y N 2 HH5 N5 C5 SING Y N 3 HH5 C1 N2 SING Y N 4 HH5 N2 C2 DOUB Y N 5 HH5 C5 N4 SING Y N 6 HH5 C5 C3 DOUB Y N 7 HH5 N4 C4 DOUB Y N 8 HH5 C2 C3 SING Y N 9 HH5 C2 I1 SING N N 10 HH5 C3 N3 SING Y N 11 HH5 C4 N3 SING Y N 12 HH5 C4 H1 SING N N 13 HH5 N1 H2 SING N N 14 HH5 N1 H3 SING N N 15 HH5 N3 H4 SING N N 16 # # 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 HH5 InChI InChI 1.03 "InChI=1S/C5H4IN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)" HH5 InChIKey InChI 1.03 CQYPNVKLVHHOSJ-UHFFFAOYSA-N HH5 SMILES_CANONICAL CACTVS 3.385 "Nc1nc(I)c2[nH]cnc2n1" HH5 SMILES CACTVS 3.385 "Nc1nc(I)c2[nH]cnc2n1" HH5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1[nH]c2c(n1)nc(nc2I)N" HH5 SMILES "OpenEye OEToolkits" 2.0.6 "c1[nH]c2c(n1)nc(nc2I)N" # _pdbx_chem_comp_identifier.comp_id HH5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-iodanyl-7~{H}-purin-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HH5 "Create component" 2018-12-06 EBI HH5 "Initial release" 2019-03-20 RCSB ##