data_AZ3 # _chem_comp.id AZ3 _chem_comp.name "4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-26 _chem_comp.pdbx_modified_date 2012-10-12 _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 368.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZ3 _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 4FQO _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 AZ3 N2 N2 N 0 1 N N N 14.802 4.801 25.768 11.043 0.573 -0.007 N2 AZ3 1 AZ3 C7 C7 C 0 1 N N N 13.923 4.899 24.867 9.878 1.309 -0.001 C7 AZ3 2 AZ3 N1 N1 N 0 1 N N N 14.234 4.625 23.592 9.929 2.611 0.004 N1 AZ3 3 AZ3 C3 C3 C 0 1 Y N N 12.517 5.330 25.207 8.568 0.620 -0.001 C3 AZ3 4 AZ3 C2 C2 C 0 1 Y N N 11.723 5.925 24.222 8.511 -0.774 -0.001 C2 AZ3 5 AZ3 C1 C1 C 0 1 Y N N 10.423 6.329 24.512 7.290 -1.412 0.000 C1 AZ3 6 AZ3 C4 C4 C 0 1 Y N N 12.000 5.130 26.489 7.387 1.364 0.005 C4 AZ3 7 AZ3 C5 C5 C 0 1 Y N N 10.694 5.529 26.776 6.169 0.719 0.006 C5 AZ3 8 AZ3 C6 C6 C 0 1 Y N N 9.904 6.130 25.793 6.116 -0.669 -0.000 C6 AZ3 9 AZ3 O1 O1 O 0 1 N N N 8.626 6.510 26.136 4.915 -1.301 0.000 O1 AZ3 10 AZ3 C8 C8 C 0 1 N N N 7.698 7.158 25.263 3.748 -0.476 -0.000 C8 AZ3 11 AZ3 C9 C9 C 0 1 N N N 7.192 6.180 24.207 2.499 -1.359 0.000 C9 AZ3 12 AZ3 C10 C10 C 0 1 N N N 5.834 5.577 24.533 1.249 -0.476 0.000 C10 AZ3 13 AZ3 C11 C11 C 0 1 N N N 5.698 4.216 23.853 -0.000 -1.359 0.000 C11 AZ3 14 AZ3 C12 C12 C 0 1 N N N 4.534 3.413 24.423 -1.249 -0.476 0.000 C12 AZ3 15 AZ3 C13 C13 C 0 1 N N N 3.662 2.832 23.305 -2.499 -1.359 0.000 C13 AZ3 16 AZ3 C14 C14 C 0 1 N N N 3.356 1.326 23.396 -3.748 -0.476 0.000 C14 AZ3 17 AZ3 O2 O2 O 0 1 N N N 3.737 0.849 24.679 -4.915 -1.301 0.000 O2 AZ3 18 AZ3 C15 C15 C 0 1 Y N N 3.362 -0.355 25.234 -6.116 -0.669 0.000 C15 AZ3 19 AZ3 C16 C16 C 0 1 Y N N 2.076 -0.933 25.124 -6.169 0.719 -0.006 C16 AZ3 20 AZ3 C17 C17 C 0 1 Y N N 1.794 -2.151 25.755 -7.387 1.364 -0.005 C17 AZ3 21 AZ3 C20 C20 C 0 1 Y N N 4.365 -0.970 25.954 -7.290 -1.412 0.000 C20 AZ3 22 AZ3 C19 C19 C 0 1 Y N N 4.089 -2.172 26.568 -8.511 -0.774 -0.000 C19 AZ3 23 AZ3 C18 C18 C 0 1 Y N N 2.827 -2.752 26.489 -8.568 0.620 0.000 C18 AZ3 24 AZ3 C21 C21 C 0 1 N N N 2.697 -4.061 27.195 -9.878 1.309 0.001 C21 AZ3 25 AZ3 N3 N3 N 0 1 N N N 3.748 -4.893 27.212 -9.929 2.611 -0.003 N3 AZ3 26 AZ3 N4 N4 N 0 1 N N N 1.625 -4.381 27.766 -11.043 0.573 0.007 N4 AZ3 27 AZ3 H1 H1 H 0 1 N N N 14.570 5.010 26.718 11.005 -0.396 -0.011 H1 AZ3 28 AZ3 H2 H2 H 0 1 N N N 15.730 4.515 25.532 11.901 1.025 -0.012 H2 AZ3 29 AZ3 H3 H3 H 0 1 N N N 15.192 4.355 23.490 10.788 3.062 0.003 H3 AZ3 30 AZ3 H4 H4 H 0 1 N N N 12.121 6.072 23.229 9.423 -1.353 -0.001 H4 AZ3 31 AZ3 H5 H5 H 0 1 N N N 9.818 6.795 23.749 7.245 -2.491 0.000 H5 AZ3 32 AZ3 H6 H6 H 0 1 N N N 12.608 4.669 27.254 7.428 2.443 0.010 H6 AZ3 33 AZ3 H7 H7 H 0 1 N N N 10.291 5.372 27.766 5.255 1.294 0.011 H7 AZ3 34 AZ3 H8 H8 H 0 1 N N N 8.197 8.003 24.766 3.748 0.154 0.890 H8 AZ3 35 AZ3 H9 H9 H 0 1 N N N 6.846 7.530 25.851 3.748 0.153 -0.890 H9 AZ3 36 AZ3 H10 H10 H 0 1 N N N 7.922 5.362 24.113 2.499 -1.989 -0.890 H10 AZ3 37 AZ3 H11 H11 H 0 1 N N N 7.114 6.714 23.248 2.499 -1.988 0.890 H11 AZ3 38 AZ3 H12 H12 H 0 1 N N N 5.040 6.247 24.172 1.249 0.154 0.890 H12 AZ3 39 AZ3 H13 H13 H 0 1 N N N 5.741 5.452 25.622 1.249 0.153 -0.890 H13 AZ3 40 AZ3 H14 H14 H 0 1 N N N 6.629 3.649 24.002 -0.000 -1.989 -0.890 H14 AZ3 41 AZ3 H15 H15 H 0 1 N N N 5.531 4.371 22.777 0.000 -1.988 0.890 H15 AZ3 42 AZ3 H16 H16 H 0 1 N N N 3.918 4.072 25.053 -1.249 0.154 0.890 H16 AZ3 43 AZ3 H17 H17 H 0 1 N N N 4.931 2.589 25.033 -1.249 0.153 -0.890 H17 AZ3 44 AZ3 H18 H18 H 0 1 N N N 4.176 3.013 22.350 -2.499 -1.989 -0.890 H18 AZ3 45 AZ3 H19 H19 H 0 1 N N N 2.703 3.371 23.313 -2.499 -1.988 0.890 H19 AZ3 46 AZ3 H20 H20 H 0 1 N N N 2.279 1.160 23.246 -3.748 0.154 0.890 H20 AZ3 47 AZ3 H21 H21 H 0 1 N N N 3.921 0.788 22.621 -3.748 0.153 -0.890 H21 AZ3 48 AZ3 H22 H22 H 0 1 N N N 1.309 -0.433 24.551 -5.255 1.294 -0.010 H22 AZ3 49 AZ3 H23 H23 H 0 1 N N N 0.819 -2.610 25.679 -7.428 2.443 -0.009 H23 AZ3 50 AZ3 H24 H24 H 0 1 N N N 5.343 -0.520 26.034 -7.245 -2.491 0.000 H24 AZ3 51 AZ3 H25 H25 H 0 1 N N N 4.868 -2.674 27.122 -9.423 -1.353 -0.001 H25 AZ3 52 AZ3 H26 H26 H 0 1 N N N 3.550 -5.736 27.712 -10.788 3.062 -0.003 H26 AZ3 53 AZ3 H27 H27 H 0 1 N N N 1.552 -5.260 28.237 -11.005 -0.396 0.011 H27 AZ3 54 AZ3 H28 H28 H 0 1 N N N 0.844 -3.756 27.750 -11.901 1.025 0.008 H28 AZ3 55 # 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 AZ3 C13 C14 SING N N 1 AZ3 C13 C12 SING N N 2 AZ3 C14 O2 SING N N 3 AZ3 N1 C7 DOUB N N 4 AZ3 C11 C12 SING N N 5 AZ3 C11 C10 SING N N 6 AZ3 C9 C10 SING N N 7 AZ3 C9 C8 SING N N 8 AZ3 C2 C1 DOUB Y N 9 AZ3 C2 C3 SING Y N 10 AZ3 C1 C6 SING Y N 11 AZ3 O2 C15 SING N N 12 AZ3 C7 C3 SING N N 13 AZ3 C7 N2 SING N N 14 AZ3 C16 C15 DOUB Y N 15 AZ3 C16 C17 SING Y N 16 AZ3 C3 C4 DOUB Y N 17 AZ3 C15 C20 SING Y N 18 AZ3 C8 O1 SING N N 19 AZ3 C17 C18 DOUB Y N 20 AZ3 C6 O1 SING N N 21 AZ3 C6 C5 DOUB Y N 22 AZ3 C20 C19 DOUB Y N 23 AZ3 C4 C5 SING Y N 24 AZ3 C18 C19 SING Y N 25 AZ3 C18 C21 SING N N 26 AZ3 C21 N3 DOUB N N 27 AZ3 C21 N4 SING N N 28 AZ3 N2 H1 SING N N 29 AZ3 N2 H2 SING N N 30 AZ3 N1 H3 SING N N 31 AZ3 C2 H4 SING N N 32 AZ3 C1 H5 SING N N 33 AZ3 C4 H6 SING N N 34 AZ3 C5 H7 SING N N 35 AZ3 C8 H8 SING N N 36 AZ3 C8 H9 SING N N 37 AZ3 C9 H10 SING N N 38 AZ3 C9 H11 SING N N 39 AZ3 C10 H12 SING N N 40 AZ3 C10 H13 SING N N 41 AZ3 C11 H14 SING N N 42 AZ3 C11 H15 SING N N 43 AZ3 C12 H16 SING N N 44 AZ3 C12 H17 SING N N 45 AZ3 C13 H18 SING N N 46 AZ3 C13 H19 SING N N 47 AZ3 C14 H20 SING N N 48 AZ3 C14 H21 SING N N 49 AZ3 C16 H22 SING N N 50 AZ3 C17 H23 SING N N 51 AZ3 C20 H24 SING N N 52 AZ3 C19 H25 SING N N 53 AZ3 N3 H26 SING N N 54 AZ3 N4 H27 SING N N 55 AZ3 N4 H28 SING N N 56 # 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 AZ3 SMILES ACDLabs 12.01 "O(c1ccc(cc1)C(=[N@H])N)CCCCCCCOc2ccc(C(=[N@H])N)cc2" AZ3 InChI InChI 1.03 "InChI=1S/C21H28N4O2/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13H,1-5,14-15H2,(H3,22,23)(H3,24,25)" AZ3 InChIKey InChI 1.03 IUJKKCRARYRWFG-UHFFFAOYSA-N AZ3 SMILES_CANONICAL CACTVS 3.370 "NC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(N)=N)cc1" AZ3 SMILES CACTVS 3.370 "NC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(N)=N)cc1" AZ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/N)\c1ccc(cc1)OCCCCCCCOc2ccc(cc2)/C(=N\[H])/N" AZ3 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=N)N)OCCCCCCCOc2ccc(cc2)C(=N)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 AZ3 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide" AZ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[7-(4-carbamimidoylphenoxy)heptoxy]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 AZ3 "Create component" 2012-06-26 RCSB AZ3 "Initial release" 2012-10-12 RCSB #