data_B7I # _chem_comp.id B7I _chem_comp.name "2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 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 2015-09-07 _chem_comp.pdbx_modified_date 2016-01-15 _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 416.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7I _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 5DKN _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 B7I C01 C1 C 0 1 Y N N 58.591 -13.045 46.722 7.388 1.085 0.002 C01 B7I 1 B7I C02 C2 C 0 1 Y N N 59.076 -13.624 45.559 8.569 0.342 -0.000 C02 B7I 2 B7I C03 C3 C 0 1 Y N N 59.404 -12.836 44.466 8.512 -1.053 -0.002 C03 B7I 3 B7I C04 C4 C 0 1 Y N N 59.251 -11.459 44.538 7.290 -1.691 -0.002 C04 B7I 4 B7I C05 C5 C 0 1 Y N N 58.768 -10.877 45.702 6.117 -0.948 -0.000 C05 B7I 5 B7I C06 C6 C 0 1 Y N N 58.439 -11.666 46.795 6.170 0.440 0.002 C06 B7I 6 B7I C07 C7 C 0 1 Y N N 63.868 -3.570 47.029 -6.117 -0.948 0.007 C07 B7I 7 B7I C08 C8 C 0 1 Y N N 64.497 -4.559 46.288 -6.170 0.440 0.003 C08 B7I 8 B7I C09 C9 C 0 1 Y N N 65.721 -4.292 45.691 -7.388 1.085 -0.000 C09 B7I 9 B7I C10 C10 C 0 1 Y N N 66.300 -3.037 45.831 -8.569 0.342 -0.001 C10 B7I 10 B7I C11 C11 C 0 1 Y N N 65.662 -2.052 46.564 -8.512 -1.053 0.002 C11 B7I 11 B7I C12 C12 C 0 1 Y N N 64.446 -2.320 47.164 -7.290 -1.691 0.006 C12 B7I 12 B7I O13 O1 O 0 1 N N N 58.607 -9.518 45.777 4.915 -1.580 -0.001 O13 B7I 13 B7I C14 C13 C 0 1 N N N 58.308 -8.948 46.995 3.748 -0.755 0.001 C14 B7I 14 B7I C15 C14 C 0 1 N N N 57.822 -7.536 47.001 2.499 -1.638 0.001 C15 B7I 15 B7I C16 C15 C 0 1 N N N 58.842 -6.448 46.887 1.249 -0.755 0.003 C16 B7I 16 B7I C17 C16 C 0 1 N N N 58.570 -5.196 47.665 -0.000 -1.638 0.002 C17 B7I 17 B7I C18 C17 C 0 1 N N N 59.746 -4.393 48.139 -1.249 -0.755 0.004 C18 B7I 18 B7I C19 C18 C 0 1 N N N 60.258 -3.315 47.230 -2.499 -1.638 0.004 C19 B7I 19 B7I C20 C19 C 0 1 N N N 61.664 -2.850 47.436 -3.748 -0.755 0.006 C20 B7I 20 B7I O21 O2 O 0 1 N N N 62.651 -3.801 47.628 -4.915 -1.580 0.005 O21 B7I 21 B7I C22 C20 C 0 1 Y N N 59.248 -15.107 45.469 9.878 1.030 -0.001 C22 B7I 22 B7I C23 C21 C 0 1 Y N N 67.605 -2.724 45.193 -9.878 1.030 -0.004 C23 B7I 23 B7I N24 N1 N 0 1 Y N N 59.468 -15.789 44.335 11.100 0.423 -0.009 N24 B7I 24 B7I C25 C22 C 0 1 Y N N 59.569 -17.095 44.652 12.041 1.418 -0.006 C25 B7I 25 B7I C26 C23 C 0 1 Y N N 59.398 -17.206 46.030 11.376 2.590 0.003 C26 B7I 26 B7I N27 N2 N 0 1 Y N N 59.205 -15.959 46.502 10.063 2.331 0.000 N27 B7I 27 B7I N28 N3 N 0 1 Y N N 67.988 -1.500 44.803 -11.100 0.423 -0.005 N28 B7I 28 B7I C29 C24 C 0 1 Y N N 69.221 -1.594 44.273 -12.041 1.418 -0.009 C29 B7I 29 B7I C30 C25 C 0 1 Y N N 69.601 -2.932 44.341 -11.376 2.590 -0.010 C30 B7I 30 B7I N31 N4 N 0 1 Y N N 68.581 -3.600 44.918 -10.063 2.331 -0.001 N31 B7I 31 B7I H1 H1 H 0 1 N N N 58.332 -13.664 47.568 7.428 2.164 0.008 H1 B7I 32 B7I H2 H2 H 0 1 N N N 59.777 -13.293 43.561 9.424 -1.632 -0.004 H2 B7I 33 B7I H3 H3 H 0 1 N N N 59.507 -10.841 43.690 7.245 -2.770 -0.004 H3 B7I 34 B7I H4 H4 H 0 1 N N N 58.066 -11.209 47.700 5.255 1.014 0.009 H4 B7I 35 B7I H5 H5 H 0 1 N N N 64.038 -5.530 46.176 -5.255 1.015 0.004 H5 B7I 36 B7I H6 H6 H 0 1 N N N 66.222 -5.058 45.119 -7.428 2.164 -0.002 H6 B7I 37 B7I H7 H7 H 0 1 N N N 66.113 -1.076 46.667 -9.424 -1.632 0.002 H7 B7I 38 B7I H8 H8 H 0 1 N N N 63.947 -1.554 47.738 -7.245 -2.770 0.004 H8 B7I 39 B7I H9 H9 H 0 1 N N N 57.528 -9.566 47.464 3.748 -0.127 0.892 H9 B7I 40 B7I H10 H10 H 0 1 N N N 59.221 -8.984 47.607 3.747 -0.124 -0.888 H10 B7I 41 B7I H11 H11 H 0 1 N N N 57.279 -7.380 47.945 2.498 -2.266 -0.890 H11 B7I 42 B7I H12 H12 H 0 1 N N N 57.127 -7.424 46.156 2.499 -2.269 0.890 H12 B7I 43 B7I H13 H13 H 0 1 N N N 59.804 -6.854 47.232 1.250 -0.127 0.894 H13 B7I 44 B7I H14 H14 H 0 1 N N N 58.920 -6.172 45.825 1.249 -0.124 -0.886 H14 B7I 45 B7I H15 H15 H 0 1 N N N 57.961 -4.539 47.026 -0.001 -2.266 -0.889 H15 B7I 46 B7I H16 H16 H 0 1 N N N 57.990 -5.483 48.554 0.001 -2.269 0.891 H16 B7I 47 B7I H17 H17 H 0 1 N N N 60.574 -5.095 48.318 -1.249 -0.127 0.895 H17 B7I 48 B7I H18 H18 H 0 1 N N N 59.459 -3.916 49.088 -1.250 -0.124 -0.885 H18 B7I 49 B7I H19 H19 H 0 1 N N N 59.601 -2.441 47.352 -2.499 -2.266 -0.887 H19 B7I 50 B7I H20 H20 H 0 1 N N N 60.183 -3.690 46.199 -2.498 -2.269 0.893 H20 B7I 51 B7I H21 H21 H 0 1 N N N 61.946 -2.264 46.549 -3.747 -0.127 0.897 H21 B7I 52 B7I H22 H22 H 0 1 N N N 61.664 -2.198 48.322 -3.748 -0.124 -0.883 H22 B7I 53 B7I H23 H23 H 0 1 N N N 59.544 -15.398 43.418 11.269 -0.532 -0.014 H23 B7I 54 B7I H24 H24 H 0 1 N N N 59.750 -17.907 43.963 13.113 1.287 -0.010 H24 B7I 55 B7I H25 H25 H 0 1 N N N 59.417 -18.117 46.609 11.827 3.572 0.007 H25 B7I 56 B7I H27 H27 H 0 1 N N N 67.450 -0.662 44.891 -11.269 -0.532 -0.004 H27 B7I 57 B7I H28 H28 H 0 1 N N N 69.808 -0.782 43.869 -13.113 1.287 -0.014 H28 B7I 58 B7I H29 H29 H 0 1 N N N 70.534 -3.354 43.997 -11.827 3.572 -0.012 H29 B7I 59 # 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 B7I C29 C30 DOUB Y N 1 B7I C29 N28 SING Y N 2 B7I N24 C25 SING Y N 3 B7I N24 C22 SING Y N 4 B7I C30 N31 SING Y N 5 B7I C03 C04 DOUB Y N 6 B7I C03 C02 SING Y N 7 B7I C04 C05 SING Y N 8 B7I C25 C26 DOUB Y N 9 B7I N28 C23 SING Y N 10 B7I N31 C23 DOUB Y N 11 B7I C23 C10 SING N N 12 B7I C22 C02 SING N N 13 B7I C22 N27 DOUB Y N 14 B7I C02 C01 DOUB Y N 15 B7I C09 C10 DOUB Y N 16 B7I C09 C08 SING Y N 17 B7I C05 O13 SING N N 18 B7I C05 C06 DOUB Y N 19 B7I O13 C14 SING N N 20 B7I C10 C11 SING Y N 21 B7I C26 N27 SING Y N 22 B7I C08 C07 DOUB Y N 23 B7I C11 C12 DOUB Y N 24 B7I C01 C06 SING Y N 25 B7I C16 C15 SING N N 26 B7I C16 C17 SING N N 27 B7I C14 C15 SING N N 28 B7I C07 C12 SING Y N 29 B7I C07 O21 SING N N 30 B7I C19 C20 SING N N 31 B7I C19 C18 SING N N 32 B7I C20 O21 SING N N 33 B7I C17 C18 SING N N 34 B7I C01 H1 SING N N 35 B7I C03 H2 SING N N 36 B7I C04 H3 SING N N 37 B7I C06 H4 SING N N 38 B7I C08 H5 SING N N 39 B7I C09 H6 SING N N 40 B7I C11 H7 SING N N 41 B7I C12 H8 SING N N 42 B7I C14 H9 SING N N 43 B7I C14 H10 SING N N 44 B7I C15 H11 SING N N 45 B7I C15 H12 SING N N 46 B7I C16 H13 SING N N 47 B7I C16 H14 SING N N 48 B7I C17 H15 SING N N 49 B7I C17 H16 SING N N 50 B7I C18 H17 SING N N 51 B7I C18 H18 SING N N 52 B7I C19 H19 SING N N 53 B7I C19 H20 SING N N 54 B7I C20 H21 SING N N 55 B7I C20 H22 SING N N 56 B7I N24 H23 SING N N 57 B7I C25 H24 SING N N 58 B7I C26 H25 SING N N 59 B7I N28 H27 SING N N 60 B7I C29 H28 SING N N 61 B7I C30 H29 SING N N 62 # 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 B7I SMILES ACDLabs 12.01 "c1cc(ccc1c2nccn2)OCCCCCCCOc3ccc(cc3)c4nccn4" B7I InChI InChI 1.03 "InChI=1S/C25H28N4O2/c1(2-4-18-30-22-10-6-20(7-11-22)24-26-14-15-27-24)3-5-19-31-23-12-8-21(9-13-23)25-28-16-17-29-25/h6-17H,1-5,18-19H2,(H,26,27)(H,28,29)" B7I InChIKey InChI 1.03 LGLZBONOWHSGOF-UHFFFAOYSA-N B7I SMILES_CANONICAL CACTVS 3.385 "C(CCCOc1ccc(cc1)c2[nH]ccn2)CCCOc3ccc(cc3)c4[nH]ccn4" B7I SMILES CACTVS 3.385 "C(CCCOc1ccc(cc1)c2[nH]ccn2)CCCOc3ccc(cc3)c4[nH]ccn4" B7I SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2[nH]ccn2)OCCCCCCCOc3ccc(cc3)c4[nH]ccn4" B7I SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2[nH]ccn2)OCCCCCCCOc3ccc(cc3)c4[nH]ccn4" # 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 B7I "SYSTEMATIC NAME" ACDLabs 12.01 "2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)" B7I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[4-[7-[4-(1H-imidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-imidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B7I "Create component" 2015-09-07 RCSB B7I "Initial release" 2016-01-20 RCSB #