data_43S # _chem_comp.id 43S _chem_comp.name "6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 Br N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-02 _chem_comp.pdbx_modified_date 2015-03-06 _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 330.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 43S _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 4XYA _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 43S C4 C1 C 0 1 Y N N -7.109 15.925 -0.029 1.557 -0.106 -0.002 C4 43S 1 43S C5 C2 C 0 1 Y N N -8.476 15.506 0.203 0.145 -0.549 -0.001 C5 43S 2 43S C6 C3 C 0 1 Y N N -9.141 15.577 1.394 -0.164 -1.916 -0.002 C6 43S 3 43S C11 C4 C 0 1 Y N N -10.465 14.476 -0.714 -2.206 -0.017 -0.000 C11 43S 4 43S C7 C5 C 0 1 Y N N -9.580 15.769 3.616 -0.190 -4.133 -0.002 C7 43S 5 43S C8 C6 C 0 1 Y N N -10.954 15.404 2.968 -1.483 -3.783 -0.001 C8 43S 6 43S C9 C7 C 0 1 Y N N -10.515 15.168 1.532 -1.510 -2.315 -0.001 C9 43S 7 43S C10 C8 C 0 1 Y N N -11.185 14.612 0.450 -2.525 -1.359 0.000 C10 43S 8 43S C12 C9 C 0 1 Y N N -9.179 14.906 -0.885 -0.883 0.389 0.007 C12 43S 9 43S N1 N1 N 0 1 Y N N -4.351 16.674 -0.512 4.165 0.672 -0.003 N1 43S 10 43S N2 N2 N 0 1 Y N N -4.835 18.353 1.179 3.266 2.997 -0.004 N2 43S 11 43S C3 C10 C 0 1 Y N N -6.527 16.962 0.715 1.881 1.262 -0.001 C3 43S 12 43S N3 N3 N 0 1 Y N N -7.014 17.837 1.722 1.163 2.410 0.000 N3 43S 13 43S BR BR1 BR 0 0 N N N -11.286 13.613 -2.267 -3.586 1.277 0.000 BR 43S 14 43S O O1 O 0 1 Y N N -8.579 15.860 2.567 0.586 -3.035 -0.002 O 43S 15 43S N4 N4 N 0 1 Y N N -6.409 15.258 -0.987 2.549 -0.994 0.002 N4 43S 16 43S C C11 C 0 1 Y N N -5.054 15.666 -1.173 3.816 -0.606 0.002 C 43S 17 43S N N5 N 0 1 N N N -4.308 14.958 -2.140 4.811 -1.570 0.006 N 43S 18 43S C1 C12 C 0 1 Y N N -5.156 17.287 0.401 3.241 1.625 -0.001 C1 43S 19 43S C2 C13 C 0 1 Y N N -5.944 18.647 1.955 1.973 3.429 0.000 C2 43S 20 43S H1 H1 H 0 1 N N N -9.404 15.927 4.670 0.176 -5.149 -0.002 H1 43S 21 43S H2 H2 H 0 1 N N N -11.936 15.338 3.413 -2.335 -4.447 -0.001 H2 43S 22 43S H3 H3 H 0 1 N N N -12.217 14.303 0.519 -3.560 -1.669 -0.005 H3 43S 23 43S H4 H4 H 0 1 N N N -8.695 14.792 -1.843 -0.645 1.443 0.007 H4 43S 24 43S H5 H5 H 0 1 N N N -3.960 18.836 1.190 4.059 3.557 -0.005 H5 43S 25 43S H7 H7 H 0 1 N N N -4.883 14.253 -2.554 4.574 -2.511 0.009 H7 43S 26 43S H8 H8 H 0 1 N N N -3.995 15.591 -2.848 5.744 -1.304 0.005 H8 43S 27 43S H9 H9 H 0 1 N N N -5.959 19.447 2.680 1.666 4.464 -0.001 H9 43S 28 # 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 43S BR C11 SING N N 1 43S N C SING N N 2 43S C N4 DOUB Y N 3 43S C N1 SING Y N 4 43S N4 C4 SING Y N 5 43S C12 C11 DOUB Y N 6 43S C12 C5 SING Y N 7 43S C11 C10 SING Y N 8 43S N1 C1 DOUB Y N 9 43S C4 C5 SING N N 10 43S C4 C3 DOUB Y N 11 43S C5 C6 DOUB Y N 12 43S C1 C3 SING Y N 13 43S C1 N2 SING Y N 14 43S C10 C9 DOUB Y N 15 43S C3 N3 SING Y N 16 43S N2 C2 SING Y N 17 43S C6 C9 SING Y N 18 43S C6 O SING Y N 19 43S C9 C8 SING Y N 20 43S N3 C2 DOUB Y N 21 43S O C7 SING Y N 22 43S C8 C7 DOUB Y N 23 43S C7 H1 SING N N 24 43S C8 H2 SING N N 25 43S C10 H3 SING N N 26 43S C12 H4 SING N N 27 43S N2 H5 SING N N 28 43S N H7 SING N N 29 43S N H8 SING N N 30 43S C2 H9 SING N N 31 # 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 43S SMILES ACDLabs 12.01 "Brc2cc1c(occ1)c(c2)c4nc(nc3c4ncn3)N" 43S InChI InChI 1.03 "InChI=1S/C13H8BrN5O/c14-7-3-6-1-2-20-11(6)8(4-7)9-10-12(17-5-16-10)19-13(15)18-9/h1-5H,(H3,15,16,17,18,19)" 43S InChIKey InChI 1.03 BEMKXMYIKPJVHA-UHFFFAOYSA-N 43S SMILES_CANONICAL CACTVS 3.385 "Nc1nc2[nH]cnc2c(n1)c3cc(Br)cc4ccoc34" 43S SMILES CACTVS 3.385 "Nc1nc2[nH]cnc2c(n1)c3cc(Br)cc4ccoc34" 43S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1coc2c1cc(cc2c3c4c([nH]cn4)nc(n3)N)Br" 43S SMILES "OpenEye OEToolkits" 1.9.2 "c1coc2c1cc(cc2c3c4c([nH]cn4)nc(n3)N)Br" # 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 43S "SYSTEMATIC NAME" ACDLabs 12.01 "6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine" 43S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-(5-bromanyl-1-benzofuran-7-yl)-9H-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 43S "Create component" 2015-02-02 EBI 43S "Initial release" 2015-03-11 RCSB #