data_D35 # _chem_comp.id D35 _chem_comp.name "2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H40 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-29 _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 472.665 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D35 _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 1FMS _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 D35 C7 C7 C 0 1 N N S 11.525 25.533 3.796 -6.335 1.430 0.510 C7 D35 1 D35 N2 N2 N 0 1 N N N 11.171 26.700 3.306 -7.212 1.109 -0.624 N2 D35 2 D35 N1 N1 N 0 1 N N N 12.522 24.804 3.321 -6.190 2.887 0.621 N1 D35 3 D35 C8 C8 C 0 1 N N N 11.828 27.838 2.795 -8.506 0.707 -0.057 C8 D35 4 D35 C9 C9 C 0 1 N N N 10.991 28.751 1.902 -9.612 0.957 -1.084 C9 D35 5 D35 C10 C10 C 0 1 N N N 11.273 28.641 0.396 -10.960 0.539 -0.493 C10 D35 6 D35 C11 C11 C 0 1 N N N 12.786 28.748 0.141 -10.921 -0.949 -0.137 C11 D35 7 D35 C12 C12 C 0 1 N N N 13.553 27.643 0.884 -9.815 -1.199 0.889 C12 D35 8 D35 C13 C13 C 0 1 N N N 13.292 27.746 2.393 -8.467 -0.780 0.299 C13 D35 9 D35 C1 C1 C 0 1 Y N N 9.191 23.925 7.106 -2.493 -0.343 -0.112 C1 D35 10 D35 C2 C2 C 0 1 Y N N 8.729 25.017 6.341 -2.609 0.843 0.616 C2 D35 11 D35 C3 C3 C 0 1 Y N N 9.489 25.531 5.282 -3.851 1.409 0.813 C3 D35 12 D35 C4 C4 C 0 1 Y N N 10.733 24.993 4.937 -4.981 0.805 0.290 C4 D35 13 D35 C5 C5 C 0 1 Y N N 11.194 23.914 5.691 -4.874 -0.373 -0.428 C5 D35 14 D35 C6 C6 C 0 1 Y N N 10.437 23.380 6.745 -3.638 -0.947 -0.637 C6 D35 15 D35 CA CA C 0 1 Y N N 8.439 23.359 8.143 -1.167 -0.955 -0.328 CA D35 16 D35 O1 O1 O 0 1 Y N N 8.963 22.550 9.077 0.007 -0.472 0.124 O1 D35 17 D35 CB CB C 0 1 Y N N 7.130 23.476 8.357 -0.922 -2.107 -1.012 CB D35 18 D35 "CB'" "CB'" C 0 1 Y N N 6.839 22.698 9.512 0.466 -2.318 -0.975 "CB'" D35 19 D35 "CA'" "CA'" C 0 1 Y N N 7.978 22.098 9.855 1.005 -1.290 -0.262 "CA'" D35 20 D35 "C1'" "C1'" C 0 1 Y N N 8.205 21.291 10.980 2.439 -1.104 0.036 "C1'" D35 21 D35 "C2'" "C2'" C 0 1 Y N N 7.226 20.943 11.937 2.863 -0.002 0.781 "C2'" D35 22 D35 "C3'" "C3'" C 0 1 Y N N 7.560 20.144 13.040 4.205 0.165 1.057 "C3'" D35 23 D35 "C4'" "C4'" C 0 1 Y N N 8.845 19.615 13.211 5.129 -0.756 0.596 "C4'" D35 24 D35 "C5'" "C5'" C 0 1 Y N N 9.828 20.019 12.305 4.715 -1.850 -0.143 "C5'" D35 25 D35 "C6'" "C6'" C 0 1 Y N N 9.515 20.821 11.199 3.377 -2.033 -0.421 "C6'" D35 26 D35 "C7'" "C7'" C 0 1 N N R 9.218 18.830 14.420 6.592 -0.567 0.901 "C7'" D35 27 D35 "N2'" "N2'" N 0 1 N N N 8.319 18.066 15.020 7.032 0.742 0.399 "N2'" D35 28 D35 "N1'" "N1'" N 0 1 N N N 10.469 18.932 14.851 6.802 -0.629 2.354 "N1'" D35 29 D35 "C8'" "C8'" C 0 1 N N N 8.347 17.138 16.050 8.320 0.525 -0.273 "C8'" D35 30 D35 "C9'" "C9'" C 0 1 N N N 8.015 17.672 17.454 8.540 1.620 -1.319 "C9'" D35 31 D35 CAX "C10'" C 0 1 N N N 8.727 16.661 18.370 9.882 1.394 -2.019 CAX D35 32 D35 CBX "C11'" C 0 1 N N N 8.135 15.258 18.141 11.010 1.441 -0.986 CBX D35 33 D35 CCX "C12'" C 0 1 N N N 8.250 14.813 16.671 10.790 0.346 0.060 CCX D35 34 D35 CDX "C13'" C 0 1 N N N 7.569 15.842 15.752 9.448 0.572 0.760 CDX D35 35 D35 H77 7H7 H 0 1 N N N 12.357 25.978 3.201 -6.771 1.037 1.429 H77 D35 36 D35 HN2 HN2 H 0 1 N N N 10.581 27.087 4.042 -7.369 1.973 -1.122 HN2 D35 37 D35 HN1 1HN H 0 1 N N N 12.796 23.898 3.701 -5.785 3.205 -0.247 HN1 D35 38 D35 HN2A 2HN H 0 0 N N N 13.353 25.395 3.324 -7.123 3.269 0.662 HN2A D35 39 D35 H8 H8 H 0 1 N N N 11.931 28.376 3.766 -8.706 1.291 0.842 H8 D35 40 D35 H91 1H9 H 0 1 N N N 9.905 28.588 2.100 -9.640 2.017 -1.337 H91 D35 41 D35 H92 2H9 H 0 1 N N N 11.095 29.810 2.233 -9.413 0.374 -1.983 H92 D35 42 D35 H01 1H0 H 0 1 N N N 10.837 27.714 -0.045 -11.160 1.122 0.406 H01 D35 43 D35 H02 2H0 H 0 1 N N N 10.694 29.388 -0.194 -11.748 0.717 -1.225 H02 D35 44 D35 H11 1H1 H 0 1 N N N 13.019 28.747 -0.949 -11.881 -1.247 0.283 H11 D35 45 D35 H12 2H1 H 0 1 N N N 13.174 29.761 0.397 -10.721 -1.532 -1.036 H12 D35 46 D35 H21 1H2 H 0 1 N N N 13.313 26.628 0.486 -10.015 -0.615 1.788 H21 D35 47 D35 H22 2H2 H 0 1 N N N 14.642 27.658 0.646 -9.787 -2.259 1.143 H22 D35 48 D35 H31 1H3 H 0 1 N N N 13.861 28.603 2.822 -8.267 -1.364 -0.600 H31 D35 49 D35 H32 2H3 H 0 1 N N N 13.782 26.897 2.925 -7.679 -0.958 1.030 H32 D35 50 D35 H2 H2 H 0 1 N N N 7.754 25.477 6.575 -1.728 1.316 1.024 H2 D35 51 D35 H3 H3 H 0 1 N N N 9.096 26.383 4.703 -3.942 2.326 1.376 H3 D35 52 D35 H5 H5 H 0 1 N N N 12.176 23.474 5.449 -5.760 -0.839 -0.833 H5 D35 53 D35 H6 H6 H 0 1 N N N 10.830 22.512 7.301 -3.555 -1.864 -1.201 H6 D35 54 D35 HB HB H 0 1 N N N 6.449 24.074 7.728 -1.655 -2.734 -1.497 HB D35 55 D35 "HB'" "HB'" H 0 1 N N N 5.885 22.579 10.053 1.003 -3.140 -1.423 "HB'" D35 56 D35 "H2'" "H2'" H 0 1 N N N 6.188 21.299 11.821 2.143 0.718 1.141 "H2'" D35 57 D35 "H3'" "H3'" H 0 1 N N N 6.787 19.924 13.796 4.534 1.017 1.633 "H3'" D35 58 D35 "H5'" "H5'" H 0 1 N N N 10.871 19.698 12.466 5.442 -2.565 -0.500 "H5'" D35 59 D35 "H6'" "H6'" H 0 1 N N N 10.314 21.087 10.487 3.055 -2.887 -0.998 "H6'" D35 60 D35 H7B "'H7'" H 0 1 N N N 8.898 18.167 15.257 7.169 -1.354 0.417 H7B D35 61 D35 "HN2'" "HN2'" H 0 0 N N N 7.894 17.550 14.248 6.374 1.014 -0.316 "HN2'" D35 62 D35 "HN'1" "1HN'" H 0 0 N N N 10.724 18.394 15.679 6.252 0.114 2.758 "HN'1" D35 63 D35 "HN'2" "2HN'" H 0 0 N N N 10.695 19.914 15.002 6.394 -1.496 2.669 "HN'2" D35 64 D35 "H8'" "H8'" H 0 1 N N N 9.431 16.881 16.084 8.316 -0.449 -0.762 "H8'" D35 65 D35 "H9'1" "1H9'" H 0 0 N N N 8.291 18.738 17.627 7.737 1.586 -2.055 "H9'1" D35 66 D35 "H9'2" "2H9'" H 0 0 N N N 6.927 17.806 17.659 8.545 2.594 -0.830 "H9'2" D35 67 D35 "H0'1" "1H0'" H 0 0 N N N 9.834 16.678 18.237 9.878 0.420 -2.508 "H0'1" D35 68 D35 "H0'2" "2H0'" H 0 0 N N N 8.690 16.964 19.442 10.039 2.174 -2.764 "H0'2" D35 69 D35 "H1'1" "1H1'" H 0 0 N N N 8.594 14.508 18.826 11.966 1.280 -1.485 "H1'1" D35 70 D35 "H1'2" "2H1'" H 0 0 N N N 7.080 15.201 18.498 11.015 2.415 -0.497 "H1'2" D35 71 D35 "H2'1" "1H2'" H 0 0 N N N 9.307 14.624 16.373 10.785 -0.628 -0.429 "H2'1" D35 72 D35 "H2'2" "2H2'" H 0 0 N N N 7.849 13.784 16.514 11.594 0.380 0.795 "H2'2" D35 73 D35 "H3'1" "1H3'" H 0 0 N N N 6.464 15.921 15.880 9.453 1.546 1.248 "H3'1" D35 74 D35 "H3'2" "2H3'" H 0 0 N N N 7.536 15.555 14.675 9.291 -0.208 1.505 "H3'2" D35 75 # 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 D35 C7 N2 SING N N 1 D35 C7 N1 SING N N 2 D35 C7 C4 SING N N 3 D35 C7 H77 SING N N 4 D35 N2 C8 SING N N 5 D35 N2 HN2 SING N N 6 D35 N1 HN1 SING N N 7 D35 N1 HN2A SING N N 8 D35 C8 C9 SING N N 9 D35 C8 C13 SING N N 10 D35 C8 H8 SING N N 11 D35 C9 C10 SING N N 12 D35 C9 H91 SING N N 13 D35 C9 H92 SING N N 14 D35 C10 C11 SING N N 15 D35 C10 H01 SING N N 16 D35 C10 H02 SING N N 17 D35 C11 C12 SING N N 18 D35 C11 H11 SING N N 19 D35 C11 H12 SING N N 20 D35 C12 C13 SING N N 21 D35 C12 H21 SING N N 22 D35 C12 H22 SING N N 23 D35 C13 H31 SING N N 24 D35 C13 H32 SING N N 25 D35 C1 C2 DOUB Y N 26 D35 C1 C6 SING Y N 27 D35 C1 CA SING Y N 28 D35 C2 C3 SING Y N 29 D35 C2 H2 SING N N 30 D35 C3 C4 DOUB Y N 31 D35 C3 H3 SING N N 32 D35 C4 C5 SING Y N 33 D35 C5 C6 DOUB Y N 34 D35 C5 H5 SING N N 35 D35 C6 H6 SING N N 36 D35 CA O1 SING Y N 37 D35 CA CB DOUB Y N 38 D35 O1 "CA'" SING Y N 39 D35 CB "CB'" SING Y N 40 D35 CB HB SING N N 41 D35 "CB'" "CA'" DOUB Y N 42 D35 "CB'" "HB'" SING N N 43 D35 "CA'" "C1'" SING Y N 44 D35 "C1'" "C2'" DOUB Y N 45 D35 "C1'" "C6'" SING Y N 46 D35 "C2'" "C3'" SING Y N 47 D35 "C2'" "H2'" SING N N 48 D35 "C3'" "C4'" DOUB Y N 49 D35 "C3'" "H3'" SING N N 50 D35 "C4'" "C5'" SING Y N 51 D35 "C4'" "C7'" SING N N 52 D35 "C5'" "C6'" DOUB Y N 53 D35 "C5'" "H5'" SING N N 54 D35 "C6'" "H6'" SING N N 55 D35 "C7'" "N2'" SING N N 56 D35 "C7'" "N1'" SING N N 57 D35 "C7'" H7B SING N N 58 D35 "N2'" "C8'" SING N N 59 D35 "N2'" "HN2'" SING N N 60 D35 "N1'" "HN'1" SING N N 61 D35 "N1'" "HN'2" SING N N 62 D35 "C8'" "C9'" SING N N 63 D35 "C8'" CDX SING N N 64 D35 "C8'" "H8'" SING N N 65 D35 "C9'" CAX SING N N 66 D35 "C9'" "H9'1" SING N N 67 D35 "C9'" "H9'2" SING N N 68 D35 CAX CBX SING N N 69 D35 CAX "H0'1" SING N N 70 D35 CAX "H0'2" SING N N 71 D35 CBX CCX SING N N 72 D35 CBX "H1'1" SING N N 73 D35 CBX "H1'2" SING N N 74 D35 CCX CDX SING N N 75 D35 CCX "H2'1" SING N N 76 D35 CCX "H2'2" SING N N 77 D35 CDX "H3'1" SING N N 78 D35 CDX "H3'2" SING N N 79 # 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 D35 SMILES ACDLabs 10.04 "o1c(ccc1c2ccc(cc2)C(N)NC3CCCCC3)c4ccc(cc4)C(N)NC5CCCCC5" D35 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](NC1CCCCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCCCC5" D35 SMILES CACTVS 3.341 "N[CH](NC1CCCCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5CCCCC5" D35 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCCCC4)C(N)NC5CCCCC5" D35 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCCCC4)C(N)NC5CCCCC5" D35 InChI InChI 1.03 "InChI=1S/C30H40N4O/c31-29(33-25-7-3-1-4-8-25)23-15-11-21(12-16-23)27-19-20-28(35-27)22-13-17-24(18-14-22)30(32)34-26-9-5-2-6-10-26/h11-20,25-26,29-30,33-34H,1-10,31-32H2/t29-,30?/m0/s1" D35 InChIKey InChI 1.03 RSCUVHWEUSXGAS-UFXYQILXSA-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 D35 "SYSTEMATIC NAME" ACDLabs 10.04 "(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclohexylmethanediamine)" D35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[4-[5-[4-[amino-(cyclohexylamino)methyl]phenyl]furan-2-yl]phenyl]-N-cyclohexyl-methanediamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D35 "Create component" 2000-08-29 RCSB D35 "Modify aromatic_flag" 2011-06-04 RCSB D35 "Modify descriptor" 2011-06-04 RCSB #