data_AFZ # _chem_comp.id AFZ _chem_comp.name "2,4-BIS(4-AMIDINOPHENYL)FURAN" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-09 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 304.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AFZ _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 ? _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 AFZ N1 N1 N 0 1 N N N 16.738 22.235 38.200 -6.970 1.893 -0.777 N1 AFZ 1 AFZ C2 C2 C 0 1 N N N 17.740 22.845 37.574 -6.581 0.816 -0.009 C2 AFZ 2 AFZ N3 N3 N 0 1 N N N 18.980 22.666 38.030 -7.459 0.180 0.714 N3 AFZ 3 AFZ C4 C4 C 0 1 Y N N 17.479 23.775 36.448 -5.167 0.383 -0.007 C4 AFZ 4 AFZ C7 C7 C 0 1 Y N N 16.205 24.289 36.165 -4.773 -0.708 0.770 C7 AFZ 5 AFZ C8 C8 C 0 1 Y N N 16.029 25.206 35.126 -3.462 -1.111 0.772 C8 AFZ 6 AFZ C5 C5 C 0 1 Y N N 18.542 24.166 35.635 -4.227 1.061 -0.787 C5 AFZ 7 AFZ C6 C6 C 0 1 Y N N 18.358 25.028 34.568 -2.915 0.662 -0.782 C6 AFZ 8 AFZ C9 C9 C 0 1 Y N N 17.102 25.583 34.312 -2.520 -0.430 -0.004 C9 AFZ 9 AFZ C10 C10 C 0 1 Y N N 16.925 26.582 33.278 -1.109 -0.862 -0.002 C10 AFZ 10 AFZ C13 C13 C 0 1 Y N N 17.901 26.855 32.352 -0.027 -0.042 -0.005 C13 AFZ 11 AFZ O11 O11 O 0 1 Y N N 15.790 27.366 33.185 -0.677 -2.138 -0.001 O11 AFZ 12 AFZ C12 C12 C 0 1 Y N N 16.117 28.227 32.155 0.664 -2.161 0.000 C12 AFZ 13 AFZ C14 C14 C 0 1 Y N N 17.343 27.936 31.618 1.118 -0.879 0.001 C14 AFZ 14 AFZ C15 C15 C 0 1 Y N N 17.980 28.561 30.477 2.535 -0.441 0.004 C15 AFZ 15 AFZ C16 C16 C 0 1 Y N N 17.420 29.681 29.863 2.925 0.653 0.777 C16 AFZ 16 AFZ C17 C17 C 0 1 Y N N 18.041 30.280 28.766 4.241 1.057 0.784 C17 AFZ 17 AFZ C20 C20 C 0 1 Y N N 19.225 29.749 28.236 5.184 0.378 0.009 C20 AFZ 18 AFZ C21 C21 C 0 1 N N N 19.900 30.386 27.078 6.597 0.815 0.012 C21 AFZ 19 AFZ N22 N22 N 0 1 N N N 20.746 29.686 26.327 6.984 1.892 0.780 N22 AFZ 20 AFZ N23 N23 N 0 1 N N N 19.459 31.541 26.584 7.477 0.181 -0.711 N23 AFZ 21 AFZ C19 C19 C 0 1 Y N N 19.768 28.608 28.833 4.792 -0.713 -0.769 C19 AFZ 22 AFZ C18 C18 C 0 1 Y N N 19.164 28.039 29.950 3.476 -1.119 -0.771 C18 AFZ 23 AFZ H24 H24 H 0 1 N N N 15.775 22.304 37.939 -6.317 2.367 -1.315 H24 AFZ 24 AFZ H25 H25 H 0 1 N N N 17.084 21.698 38.969 -7.898 2.175 -0.781 H25 AFZ 25 AFZ H27 H27 H 0 1 N N N 19.633 23.178 37.472 -8.386 0.465 0.713 H27 AFZ 26 AFZ H30 H30 H 0 1 N N N 15.356 23.974 36.753 -5.500 -1.235 1.370 H30 AFZ 27 AFZ H31 1H3 H 0 1 N N N 15.051 25.629 34.949 -3.157 -1.955 1.374 H31 AFZ 28 AFZ H28 H28 H 0 1 N N N 19.532 23.787 35.843 -4.533 1.905 -1.388 H28 AFZ 29 AFZ H29 H29 H 0 1 N N N 19.193 25.274 33.928 -2.188 1.190 -1.381 H29 AFZ 30 AFZ H33 3H3 H 0 1 N N N 18.856 26.369 32.215 -0.036 1.038 -0.007 H33 AFZ 31 AFZ H32 2H3 H 0 1 N N N 15.483 29.032 31.815 1.280 -3.049 0.001 H32 AFZ 32 AFZ H34 H34 H 0 1 N N N 16.495 30.090 30.241 2.196 1.178 1.376 H34 AFZ 33 AFZ H35 H35 H 0 1 N N N 17.605 31.162 28.321 4.544 1.901 1.386 H35 AFZ 34 AFZ H39 H39 H 0 1 N N N 21.097 30.279 25.602 6.329 2.364 1.318 H39 AFZ 35 AFZ H38 H38 H 0 1 N N N 20.990 28.726 26.464 7.911 2.178 0.782 H38 AFZ 36 AFZ H41 1H4 H 0 1 N N N 18.751 31.908 27.188 8.403 0.467 -0.709 H41 AFZ 37 AFZ H37 H37 H 0 1 N N N 20.664 28.164 28.424 5.520 -1.239 -1.368 H37 AFZ 38 AFZ H36 H36 H 0 1 N N N 19.619 27.178 30.418 3.172 -1.963 -1.372 H36 AFZ 39 # 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 AFZ N1 C2 SING N N 1 AFZ N1 H24 SING N N 2 AFZ N1 H25 SING N N 3 AFZ C2 N3 DOUB N E 4 AFZ C2 C4 SING N N 5 AFZ N3 H27 SING N N 6 AFZ C4 C7 DOUB Y N 7 AFZ C4 C5 SING Y N 8 AFZ C7 C8 SING Y N 9 AFZ C7 H30 SING N N 10 AFZ C8 C9 DOUB Y N 11 AFZ C8 H31 SING N N 12 AFZ C5 C6 DOUB Y N 13 AFZ C5 H28 SING N N 14 AFZ C6 C9 SING Y N 15 AFZ C6 H29 SING N N 16 AFZ C9 C10 SING Y N 17 AFZ C10 C13 DOUB Y N 18 AFZ C10 O11 SING Y N 19 AFZ C13 C14 SING Y N 20 AFZ C13 H33 SING N N 21 AFZ O11 C12 SING Y N 22 AFZ C12 C14 DOUB Y N 23 AFZ C12 H32 SING N N 24 AFZ C14 C15 SING Y N 25 AFZ C15 C16 SING Y N 26 AFZ C15 C18 DOUB Y N 27 AFZ C16 C17 DOUB Y N 28 AFZ C16 H34 SING N N 29 AFZ C17 C20 SING Y N 30 AFZ C17 H35 SING N N 31 AFZ C20 C21 SING N N 32 AFZ C20 C19 DOUB Y N 33 AFZ C21 N22 SING N N 34 AFZ C21 N23 DOUB N E 35 AFZ N22 H39 SING N N 36 AFZ N22 H38 SING N N 37 AFZ N23 H41 SING N N 38 AFZ C19 C18 SING Y N 39 AFZ C19 H37 SING N N 40 AFZ C18 H36 SING N N 41 # 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 AFZ SMILES ACDLabs 10.04 "[N@H]=C(N)c3ccc(c2occ(c1ccc(C(=[N@H])N)cc1)c2)cc3" AFZ SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)C(N)=N" AFZ SMILES CACTVS 3.341 "NC(=N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)C(N)=N" AFZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1ccc(cc1)c2cc(oc2)c3ccc(cc3)/C(=N\[H])/N)/N" AFZ SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc(cc1)c2cc(oc2)c3ccc(cc3)C(=N[H])N)N" AFZ InChI InChI 1.03 "InChI=1S/C18H16N4O/c19-17(20)13-5-1-11(2-6-13)15-9-16(23-10-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)" AFZ InChIKey InChI 1.03 FUKWHJZCIGIYGP-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 AFZ "SYSTEMATIC NAME" ACDLabs 10.04 "4,4'-furan-2,4-diyldibenzenecarboximidamide" AFZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[4-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AFZ "Create component" 2006-05-09 RCSB AFZ "Modify aromatic_flag" 2011-06-04 RCSB AFZ "Modify descriptor" 2011-06-04 RCSB #