data_DID # _chem_comp.id DID _chem_comp.name "4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-17 _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 354.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DID _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 1RPW _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 DID C4 C4 C 0 1 Y N N -73.010 -42.917 8.496 0.086 -0.000 7.849 C4 DID 1 DID C5 C5 C 0 1 Y N N -71.675 -43.154 8.601 -1.297 -0.000 7.668 C5 DID 2 DID C6 C6 C 0 1 Y N N -70.843 -43.433 7.377 -1.823 0.000 6.394 C6 DID 3 DID C1 C1 C 0 1 Y N N -71.430 -43.452 6.140 -0.978 -0.000 5.292 C1 DID 4 DID C2 C2 C 0 1 Y N N -72.900 -43.186 6.046 0.399 -0.000 5.469 C2 DID 5 DID C3 C3 C 0 1 Y N N -73.638 -42.938 7.149 0.932 0.004 6.739 C3 DID 6 DID C9 C9 C 0 1 N N N -73.847 -42.641 9.705 0.654 -0.000 9.215 C9 DID 7 DID N1 N1 N 0 1 N N N -74.061 -43.647 10.696 2.021 -0.000 9.392 N1 DID 8 DID N2 N2 N 0 1 N N N -74.388 -41.515 9.881 -0.136 0.000 10.250 N2 DID 9 DID O1 O1 O 0 1 N N N -70.714 -43.719 4.904 -1.500 0.000 4.038 O1 DID 10 DID C7 C7 C 0 1 N N N -69.283 -43.985 4.993 -0.396 -0.000 3.131 C7 DID 11 DID C8 C8 C 0 1 N N N -68.687 -44.269 3.558 -0.917 0.000 1.693 C8 DID 12 DID C10 C10 C 0 1 N N N -67.163 -44.553 3.703 0.264 -0.000 0.722 C10 DID 13 DID C11 C11 C 0 1 N N N -66.381 -44.871 2.368 -0.257 0.000 -0.716 C11 DID 14 DID "C8'" "C8'" C 0 1 N N N -64.914 -45.089 2.856 0.925 -0.000 -1.687 "C8'" DID 15 DID "C7'" "C7'" C 0 1 N N N -63.784 -45.416 1.821 0.403 0.000 -3.125 "C7'" DID 16 DID "O1'" "O1'" O 0 1 N N N -62.626 -45.497 2.711 1.507 -0.000 -4.032 "O1'" DID 17 DID "C1'" "C1'" C 0 1 Y N N -61.298 -45.733 2.230 0.986 0.000 -5.286 "C1'" DID 18 DID "C6'" "C6'" C 0 1 Y N N -60.331 -45.784 3.180 -0.391 -0.005 -5.463 "C6'" DID 19 DID "C5'" "C5'" C 0 1 Y N N -58.909 -46.008 2.826 -0.924 -0.000 -6.734 "C5'" DID 20 DID "C4'" "C4'" C 0 1 Y N N -58.548 -46.171 1.537 -0.078 0.000 -7.843 "C4'" DID 21 DID "C3'" "C3'" C 0 1 Y N N -59.603 -46.120 0.454 1.305 0.000 -7.662 "C3'" DID 22 DID "C2'" "C2'" C 0 1 Y N N -60.915 -45.913 0.781 1.831 -0.000 -6.388 "C2'" DID 23 DID "C9'" "C9'" C 0 1 N N N -57.119 -46.391 1.212 -0.647 0.000 -9.209 "C9'" DID 24 DID "N1'" "N1'" N 0 1 N N N -56.753 -46.548 0.003 -2.013 0.000 -9.387 "N1'" DID 25 DID "N2'" "N2'" N 0 1 N N N -56.160 -46.431 2.240 0.144 0.001 -10.244 "N2'" DID 26 DID H5 H5 H 0 1 N N N -71.285 -43.121 9.632 -1.955 -0.000 8.524 H5 DID 27 DID H6 H6 H 0 1 N N N -69.758 -43.632 7.387 -2.894 0.000 6.253 H6 DID 28 DID H2 H2 H 0 1 N N N -73.475 -43.172 5.105 1.053 0.000 4.609 H2 DID 29 DID H3 H3 H 0 1 N N N -74.710 -42.760 6.958 2.003 0.004 6.876 H3 DID 30 DID HN11 1HN1 H 0 0 N N N -73.150 -43.981 11.011 2.394 -0.000 10.288 HN11 DID 31 DID HN12 2HN1 H 0 0 N N N -74.632 -43.459 11.520 2.610 -0.005 8.622 HN12 DID 32 DID HN2 HN2 H 0 1 N N N -73.818 -40.681 9.739 -1.098 0.000 10.125 HN2 DID 33 DID H71 1H7 H 0 1 N N N -69.057 -44.811 5.708 0.211 0.889 3.298 H71 DID 34 DID H72 2H7 H 0 1 N N N -68.739 -43.163 5.514 0.210 -0.890 3.298 H72 DID 35 DID H81 1H8 H 0 1 N N N -68.902 -43.448 2.835 -1.524 -0.889 1.526 H81 DID 36 DID H82 2H8 H 0 1 N N N -69.226 -45.087 3.025 -1.524 0.890 1.526 H82 DID 37 DID H101 1H10 H 0 0 N N N -67.001 -45.375 4.439 0.871 0.889 0.888 H101 DID 38 DID H102 2H10 H 0 0 N N N -66.671 -43.706 4.235 0.871 -0.890 0.888 H102 DID 39 DID H111 1H11 H 0 0 N N N -66.494 -44.101 1.570 -0.864 -0.889 -0.882 H111 DID 40 DID H112 2H11 H 0 0 N N N -66.802 -45.715 1.774 -0.863 0.890 -0.882 H112 DID 41 DID "H8'1" "1H8'" H 0 0 N N N -64.917 -45.884 3.638 1.532 0.889 -1.521 "H8'1" DID 42 DID "H8'2" "2H8'" H 0 0 N N N -64.603 -44.196 3.447 1.531 -0.890 -1.521 "H8'2" DID 43 DID "H7'1" "1H7'" H 0 0 N N N -63.689 -44.704 0.968 -0.203 -0.889 -3.292 "H7'1" DID 44 DID "H7'2" "2H7'" H 0 0 N N N -63.962 -46.309 1.177 -0.202 0.890 -3.292 "H7'2" DID 45 DID "H6'" "H6'" H 0 1 N N N -60.692 -45.647 4.213 -1.046 -0.005 -4.604 "H6'" DID 46 DID "H5'" "H5'" H 0 1 N N N -58.082 -46.055 3.555 -1.996 0.000 -6.870 "H5'" DID 47 DID "H3'" "H3'" H 0 1 N N N -59.406 -46.239 -0.625 1.962 0.000 -8.519 "H3'" DID 48 DID "H2'" "H2'" H 0 1 N N N -61.618 -45.893 -0.068 2.902 -0.000 -6.247 "H2'" DID 49 DID "H1'1" "1H1'" H 0 0 N N N -57.087 -45.751 -0.539 -2.386 0.001 -10.282 "H1'1" DID 50 DID "H1'2" "2H1'" H 0 0 N N N -55.769 -46.699 -0.221 -2.603 0.000 -8.616 "H1'2" DID 51 DID H1 H1 H 0 1 N N N -55.837 -47.048 1.495 -0.228 0.002 -11.140 H1 DID 52 # 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 DID C4 C5 DOUB Y N 1 DID C4 C3 SING Y N 2 DID C4 C9 SING N N 3 DID C5 C6 SING Y N 4 DID C5 H5 SING N N 5 DID C6 C1 DOUB Y N 6 DID C6 H6 SING N N 7 DID C1 C2 SING Y N 8 DID C1 O1 SING N N 9 DID C2 C3 DOUB Y N 10 DID C2 H2 SING N N 11 DID C3 H3 SING N N 12 DID C9 N1 SING N N 13 DID C9 N2 DOUB N N 14 DID N1 HN11 SING N N 15 DID N1 HN12 SING N N 16 DID N2 HN2 SING N N 17 DID O1 C7 SING N N 18 DID C7 C8 SING N N 19 DID C7 H71 SING N N 20 DID C7 H72 SING N N 21 DID C8 C10 SING N N 22 DID C8 H81 SING N N 23 DID C8 H82 SING N N 24 DID C10 C11 SING N N 25 DID C10 H101 SING N N 26 DID C10 H102 SING N N 27 DID C11 "C8'" SING N N 28 DID C11 H111 SING N N 29 DID C11 H112 SING N N 30 DID "C8'" "C7'" SING N N 31 DID "C8'" "H8'1" SING N N 32 DID "C8'" "H8'2" SING N N 33 DID "C7'" "O1'" SING N N 34 DID "C7'" "H7'1" SING N N 35 DID "C7'" "H7'2" SING N N 36 DID "O1'" "C1'" SING N N 37 DID "C1'" "C6'" DOUB Y N 38 DID "C1'" "C2'" SING Y N 39 DID "C6'" "C5'" SING Y N 40 DID "C6'" "H6'" SING N N 41 DID "C5'" "C4'" DOUB Y N 42 DID "C5'" "H5'" SING N N 43 DID "C4'" "C3'" SING Y N 44 DID "C4'" "C9'" SING N N 45 DID "C3'" "C2'" DOUB Y N 46 DID "C3'" "H3'" SING N N 47 DID "C2'" "H2'" SING N N 48 DID "C9'" "N1'" SING N N 49 DID "C9'" "N2'" DOUB N N 50 DID "N1'" "H1'1" SING N N 51 DID "N1'" "H1'2" SING N N 52 DID "N2'" H1 SING N N 53 # 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 DID SMILES ACDLabs 10.04 "O(c1ccc(cc1)C(=[N@H])N)CCCCCCOc2ccc(C(=[N@H])N)cc2" DID SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1" DID SMILES CACTVS 3.341 "NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1" DID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=N)N" DID SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=N)N" DID InChI InChI 1.03 "InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)" DID InChIKey InChI 1.03 OQLKNTOKMBVBKV-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 DID "SYSTEMATIC NAME" ACDLabs 10.04 "4,4'-[hexane-1,6-diylbis(oxy)]dibenzenecarboximidamide" DID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[6-(4-carbamimidoylphenoxy)hexoxy]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 DID "Create component" 2003-12-17 RCSB DID "Modify descriptor" 2011-06-04 RCSB #