data_A2F # _chem_comp.id A2F _chem_comp.name 2-fluoroadenine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 F N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-fluoro-7H-purin-6-amine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 153.117 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A2F _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 3GB9 _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 A2F F F F 0 1 N N N -23.354 1.389 -39.079 -3.001 0.834 -0.001 F A2F 1 A2F C2 C2 C 0 1 Y N N -22.449 1.654 -40.010 -1.713 0.426 -0.002 C2 A2F 2 A2F N3 N3 N 0 1 Y N N -21.544 2.641 -39.788 -0.760 1.335 0.002 N3 A2F 3 A2F N1 N1 N 0 1 Y N N -22.475 0.924 -41.151 -1.456 -0.872 -0.000 N1 A2F 4 A2F C6 C6 C 0 1 Y N N -21.567 1.176 -42.139 -0.205 -1.324 0.000 C6 A2F 5 A2F N6 N6 N 0 1 N N N -21.546 0.464 -43.292 0.055 -2.685 0.001 N6 A2F 6 A2F C5 C5 C 0 1 Y N N -20.630 2.170 -41.936 0.839 -0.398 -0.001 C5 A2F 7 A2F C4 C4 C 0 1 Y N N -20.624 2.904 -40.760 0.527 0.971 0.003 C4 A2F 8 A2F N7 N7 N 0 1 Y N N -19.620 2.638 -42.670 2.217 -0.476 -0.001 N7 A2F 9 A2F C8 C8 C 0 1 Y N N -19.037 3.604 -42.012 2.688 0.791 -0.002 C8 A2F 10 A2F N9 N9 N 0 1 Y N N -19.609 3.773 -40.872 1.696 1.638 0.001 N9 A2F 11 A2F HN6 HN6 H 0 1 N N N -21.541 1.091 -44.071 -0.679 -3.319 0.002 HN6 A2F 12 A2F HN6A HN6A H 0 0 N N N -20.724 -0.106 -43.317 0.971 -3.004 0.001 HN6A A2F 13 A2F H8 H8 H 0 1 N N N -18.196 4.178 -42.373 3.733 1.063 -0.003 H8 A2F 14 A2F HN7 HN7 H 0 1 N N N -19.353 2.305 -43.574 2.748 -1.288 -0.000 HN7 A2F 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 A2F C2 F SING N N 1 A2F N1 C2 DOUB Y N 2 A2F C2 N3 SING Y N 3 A2F C4 N3 DOUB Y N 4 A2F C6 N1 SING Y N 5 A2F N6 C6 SING N N 6 A2F C6 C5 DOUB Y N 7 A2F N6 HN6 SING N N 8 A2F N6 HN6A SING N N 9 A2F N7 C5 SING Y N 10 A2F C5 C4 SING Y N 11 A2F N9 C4 SING Y N 12 A2F N7 C8 SING Y N 13 A2F C8 N9 DOUB Y N 14 A2F C8 H8 SING N N 15 A2F N7 HN7 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 A2F SMILES ACDLabs 10.04 "Fc1nc(c2c(n1)ncn2)N" A2F SMILES_CANONICAL CACTVS 3.341 "Nc1nc(F)nc2nc[nH]c12" A2F SMILES CACTVS 3.341 "Nc1nc(F)nc2nc[nH]c12" A2F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(nc(nc2n1)F)N" A2F SMILES "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(nc(nc2n1)F)N" A2F InChI InChI 1.03 "InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)" A2F InChIKey InChI 1.03 WKMPTBDYDNUJLF-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 A2F "SYSTEMATIC NAME" ACDLabs 10.04 2-fluoro-7H-purin-6-amine A2F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-fluoro-7H-purin-6-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 A2F "Create component" 2009-02-20 RCSB A2F "Modify aromatic_flag" 2011-06-04 RCSB A2F "Modify descriptor" 2011-06-04 RCSB A2F "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A2F _pdbx_chem_comp_synonyms.name 2-fluoro-7H-purin-6-amine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##