data_BGF # _chem_comp.id BGF _chem_comp.name "2,5-BIS(4-GUANYLPHENYL)FURAN" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C18 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 306.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGF _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 227D _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 BGF CA CA C 0 1 Y N N 8.038 23.660 8.401 1.099 -0.961 0.006 CA BGF 1 BGF CB CB C 0 1 Y N N 6.730 23.970 8.771 0.701 -2.266 0.000 CB BGF 2 BGF "CB'" "CB'" C 0 1 Y N N 6.370 23.222 9.971 -0.701 -2.266 -0.001 "CB'" BGF 3 BGF "CA'" "CA'" C 0 1 Y N N 7.500 22.496 10.264 -1.099 -0.961 -0.005 "CA'" BGF 4 BGF O1 O1 O 0 1 Y N N 8.542 22.736 9.315 0.000 -0.182 0.000 O1 BGF 5 BGF C1 C1 C 0 1 Y N N 8.899 24.090 7.321 2.494 -0.484 0.013 C1 BGF 6 BGF C2 C2 C 0 1 Y N N 10.103 23.449 7.036 2.853 0.621 0.792 C2 BGF 7 BGF C3 C3 C 0 1 Y N N 10.877 23.842 5.923 4.146 1.061 0.798 C3 BGF 8 BGF C4 C4 C 0 1 Y N N 10.469 24.887 5.067 5.110 0.408 0.026 C4 BGF 9 BGF C5 C5 C 0 1 Y N N 9.261 25.533 5.375 4.752 -0.693 -0.757 C5 BGF 10 BGF C6 C6 C 0 1 Y N N 8.503 25.122 6.488 3.460 -1.137 -0.760 C6 BGF 11 BGF C7 C7 C 0 1 N N N 11.227 25.300 3.844 6.509 0.885 0.033 C7 BGF 12 BGF N1 N1 N 0 1 N N N 12.051 24.498 3.198 6.771 2.176 0.234 N1 BGF 13 BGF N2 N2 N 1 1 N N N 11.124 26.489 3.296 7.507 0.024 -0.160 N2 BGF 14 BGF "C1'" "C1'" C 0 1 Y N N 7.832 21.600 11.320 -2.494 -0.484 -0.012 "C1'" BGF 15 BGF "C2'" "C2'" C 0 1 Y N N 9.185 21.235 11.405 -2.853 0.619 -0.793 "C2'" BGF 16 BGF "C3'" "C3'" C 0 1 Y N N 9.655 20.430 12.435 -4.146 1.060 -0.799 "C3'" BGF 17 BGF "C4'" "C4'" C 0 1 Y N N 8.779 19.956 13.418 -5.110 0.409 -0.026 "C4'" BGF 18 BGF "C5'" "C5'" C 0 1 Y N N 7.402 20.307 13.337 -4.752 -0.694 0.755 "C5'" BGF 19 BGF "C6'" "C6'" C 0 1 Y N N 6.922 21.137 12.279 -3.461 -1.139 0.758 "C6'" BGF 20 BGF "C7'" "C7'" C 0 1 N N N 9.368 19.137 14.516 -6.508 0.886 -0.033 "C7'" BGF 21 BGF "N1'" "N1'" N 0 1 N N N 10.684 19.190 14.773 -7.507 0.026 0.163 "N1'" BGF 22 BGF "N2'" "N2'" N 1 1 N N N 8.606 18.351 15.291 -6.771 2.177 -0.235 "N2'" BGF 23 BGF HB HB H 0 1 N N N 6.094 24.679 8.214 1.344 -3.134 0.002 HB BGF 24 BGF "HB'" "HB'" H 0 1 N N N 5.427 23.208 10.544 -1.344 -3.133 -0.003 "HB'" BGF 25 BGF H2 H2 H 0 1 N N N 10.443 22.630 7.691 2.107 1.125 1.389 H2 BGF 26 BGF H3 H3 H 0 1 N N N 11.825 23.318 5.716 4.422 1.914 1.400 H3 BGF 27 BGF H5 H5 H 0 1 N N N 8.907 26.364 4.742 5.498 -1.197 -1.353 H5 BGF 28 BGF H6 H6 H 0 1 N N N 7.553 25.633 6.718 3.184 -1.990 -1.362 H6 BGF 29 BGF HN11 1HN1 H 0 0 N N N 12.567 24.779 2.364 6.044 2.803 0.375 HN11 BGF 30 BGF HN12 2HN1 H 0 0 N N N 11.529 23.653 2.961 7.689 2.489 0.238 HN12 BGF 31 BGF HN21 1HN2 H 0 0 N N N 10.486 27.109 3.795 8.425 0.338 -0.156 HN21 BGF 32 BGF HN22 2HN2 H 0 0 N N N 11.640 26.770 2.462 7.316 -0.916 -0.302 HN22 BGF 33 BGF "H2'" "H2'" H 0 1 N N N 9.897 21.590 10.642 -2.107 1.123 -1.390 "H2'" BGF 34 BGF "H3'" "H3'" H 0 1 N N N 10.725 20.166 12.472 -4.422 1.912 -1.402 "H3'" BGF 35 BGF "H5'" "H5'" H 0 1 N N N 6.700 19.932 14.101 -5.498 -1.197 1.352 "H5'" BGF 36 BGF "H6'" "H6'" H 0 1 N N N 5.858 21.417 12.203 -3.185 -1.991 1.361 "H6'" BGF 37 BGF "H1'1" "1H1'" H 0 0 N N N 11.086 18.629 15.524 -7.316 -0.914 0.310 "H1'1" BGF 38 BGF "H1'2" "2H1'" H 0 0 N N N 10.940 20.164 14.928 -8.425 0.339 0.158 "H1'2" BGF 39 BGF "H2'1" "1H2'" H 0 0 N N N 7.605 18.310 15.095 -7.689 2.490 -0.239 "H2'1" BGF 40 BGF "H2'2" "2H2'" H 0 0 N N N 9.008 17.790 16.042 -6.044 2.803 -0.377 "H2'2" BGF 41 # 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 BGF CA CB DOUB Y N 1 BGF CA O1 SING Y N 2 BGF CA C1 SING Y N 3 BGF CB "CB'" SING Y N 4 BGF CB HB SING N N 5 BGF "CB'" "CA'" DOUB Y N 6 BGF "CB'" "HB'" SING N N 7 BGF "CA'" O1 SING Y N 8 BGF "CA'" "C1'" SING Y N 9 BGF C1 C2 DOUB Y N 10 BGF C1 C6 SING Y N 11 BGF C2 C3 SING Y N 12 BGF C2 H2 SING N N 13 BGF C3 C4 DOUB Y N 14 BGF C3 H3 SING N N 15 BGF C4 C5 SING Y N 16 BGF C4 C7 SING N N 17 BGF C5 C6 DOUB Y N 18 BGF C5 H5 SING N N 19 BGF C6 H6 SING N N 20 BGF C7 N1 SING N N 21 BGF C7 N2 DOUB N N 22 BGF N1 HN11 SING N N 23 BGF N1 HN12 SING N N 24 BGF N2 HN21 SING N N 25 BGF N2 HN22 SING N N 26 BGF "C1'" "C2'" DOUB Y N 27 BGF "C1'" "C6'" SING Y N 28 BGF "C2'" "C3'" SING Y N 29 BGF "C2'" "H2'" SING N N 30 BGF "C3'" "C4'" DOUB Y N 31 BGF "C3'" "H3'" SING N N 32 BGF "C4'" "C5'" SING Y N 33 BGF "C4'" "C7'" SING N N 34 BGF "C5'" "C6'" DOUB Y N 35 BGF "C5'" "H5'" SING N N 36 BGF "C6'" "H6'" SING N N 37 BGF "C7'" "N1'" SING N N 38 BGF "C7'" "N2'" DOUB N N 39 BGF "N1'" "H1'1" SING N N 40 BGF "N1'" "H1'2" SING N N 41 BGF "N2'" "H2'1" SING N N 42 BGF "N2'" "H2'2" SING N N 43 # 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 BGF SMILES ACDLabs 10.04 "o1c(ccc1c2ccc(\C(=[NH2+])N)cc2)c3ccc(C(=[NH2+])\N)cc3" BGF SMILES_CANONICAL CACTVS 3.341 "NC(=[NH2+])c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(N)=[NH2+]" BGF SMILES CACTVS 3.341 "NC(=[NH2+])c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(N)=[NH2+]" BGF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(=[NH2+])N)C(=[NH2+])N" BGF SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(=[NH2+])N)C(=[NH2+])N" BGF InChI InChI 1.03 "InChI=1S/C18H16N4O/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)/p+2" BGF InChIKey InChI 1.03 ZJHZBDRZEZEDGB-UHFFFAOYSA-P # 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 BGF "SYSTEMATIC NAME" ACDLabs 10.04 "(furan-2,5-diyldibenzene-4,1-diyl)bis(aminomethaniminium)" BGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-[4-[5-[4-(amino-azaniumylidene-methyl)phenyl]furan-2-yl]phenyl]methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BGF "Create component" 1999-07-08 RCSB BGF "Modify aromatic_flag" 2011-06-04 RCSB BGF "Modify descriptor" 2011-06-04 RCSB #